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 1f14_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 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 0.000 176.608 176.600 0.013 0.000 0.988 12 K CA 0.000 56.296 56.287 0.015 0.000 0.838 12 K CB 0.000 32.511 32.500 0.018 0.000 1.064 13 I N 3.508 124.095 120.570 0.027 0.000 2.354 13 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 13 I C -0.081 176.072 176.117 0.059 0.000 1.007 13 I CA -0.734 60.586 61.300 0.033 0.000 1.167 13 I CB 0.923 38.961 38.000 0.063 0.000 1.320 13 I HN 0.359 nan 8.210 nan 0.000 0.458 14 I N 6.602 127.206 120.570 0.056 0.000 2.452 14 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 14 I C 0.297 176.483 176.117 0.115 0.000 1.079 14 I CA -0.474 60.876 61.300 0.083 0.000 1.387 14 I CB 0.940 38.981 38.000 0.070 0.000 1.404 14 I HN 0.249 nan 8.210 nan 0.000 0.522 15 V N 8.955 128.950 119.914 0.135 0.000 2.458 15 V HA -0.037 4.083 4.120 -0.000 0.000 0.287 15 V C 1.100 177.344 176.094 0.251 0.000 1.009 15 V CA 0.601 62.972 62.300 0.120 0.000 1.091 15 V CB 0.113 31.902 31.823 -0.057 0.000 0.960 15 V HN 0.737 nan 8.190 nan 0.000 0.476 16 K N 2.093 122.619 120.400 0.210 0.000 2.380 16 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 16 K C 0.647 177.387 176.600 0.234 0.000 1.201 16 K CA 0.224 56.641 56.287 0.216 0.000 0.916 16 K CB 0.237 32.817 32.500 0.132 0.000 1.187 16 K HN 0.688 nan 8.250 nan 0.000 0.498 17 H N 1.463 120.597 119.070 0.106 0.000 2.488 17 H HA 0.402 4.958 4.556 -0.001 0.000 0.322 17 H C -1.251 174.094 175.328 0.027 0.000 1.078 17 H CA -0.389 55.705 56.048 0.077 0.000 1.260 17 H CB 0.842 30.640 29.762 0.061 0.000 1.425 17 H HN -0.297 nan 8.280 nan 0.000 0.471 18 V N 5.152 124.991 119.914 -0.124 0.000 2.540 18 V HA 0.214 4.334 4.120 -0.000 0.000 0.302 18 V C 0.005 176.046 176.094 -0.089 0.000 1.035 18 V CA -0.752 61.507 62.300 -0.068 0.000 0.873 18 V CB 2.008 33.773 31.823 -0.097 0.000 0.992 18 V HN 0.841 nan 8.190 nan 0.000 0.428 19 T N 4.259 118.818 114.554 0.009 0.000 2.756 19 T HA 0.516 4.866 4.350 -0.000 0.000 0.290 19 T C -0.313 174.355 174.700 -0.055 0.000 0.985 19 T CA -0.305 61.795 62.100 0.001 0.000 0.955 19 T CB 1.314 70.207 68.868 0.041 0.000 0.930 19 T HN 0.341 nan 8.240 nan 0.000 0.451 20 V N 5.560 125.432 119.914 -0.070 0.000 2.370 20 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 20 V C -0.009 176.029 176.094 -0.094 0.000 1.023 20 V CA -0.770 61.481 62.300 -0.082 0.000 0.857 20 V CB 1.177 32.947 31.823 -0.089 0.000 0.985 20 V HN 0.802 nan 8.190 nan 0.000 0.443 21 I N 4.568 125.073 120.570 -0.108 0.000 2.328 21 I HA 0.742 4.912 4.170 -0.000 0.000 0.287 21 I C 0.575 176.630 176.117 -0.104 0.000 1.012 21 I CA -0.184 61.039 61.300 -0.128 0.000 1.195 21 I CB 1.464 39.346 38.000 -0.198 0.000 1.350 21 I HN 0.838 nan 8.210 nan 0.000 0.464 22 G N 3.459 112.203 108.800 -0.093 0.000 3.160 22 G HA2 0.015 3.975 3.960 -0.000 0.000 0.573 22 G HA3 0.015 3.975 3.960 -0.000 0.000 0.573 22 G C 0.184 175.039 174.900 -0.074 0.000 1.286 22 G CA -0.488 44.565 45.100 -0.079 0.000 1.151 22 G HN 0.895 nan 8.290 nan 0.000 0.555 23 G N 0.505 109.265 108.800 -0.068 0.000 3.026 23 G HA2 0.526 4.485 3.960 -0.000 0.000 0.208 23 G HA3 0.526 4.485 3.960 -0.000 0.000 0.208 23 G C 1.158 176.022 174.900 -0.059 0.000 1.169 23 G CA 1.100 46.163 45.100 -0.062 0.000 0.788 23 G HN 1.296 nan 8.290 nan 0.000 0.533 24 G N -0.168 108.595 108.800 -0.062 0.000 2.631 24 G HA2 0.259 4.219 3.960 -0.000 0.000 0.271 24 G HA3 0.259 4.219 3.960 -0.000 0.000 0.271 24 G C 1.058 175.920 174.900 -0.063 0.000 1.302 24 G CA -0.357 44.707 45.100 -0.060 0.000 1.002 24 G HN 0.115 nan 8.290 nan 0.000 0.519 25 L N -0.366 120.820 121.223 -0.060 0.000 1.990 25 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 25 L C 2.898 179.726 176.870 -0.070 0.000 1.072 25 L CA 1.928 56.733 54.840 -0.060 0.000 0.755 25 L CB -0.376 41.647 42.059 -0.060 0.000 0.889 25 L HN 0.436 nan 8.230 nan 0.000 0.432 26 M N -0.975 118.580 119.600 -0.075 0.000 2.067 26 M HA -0.101 4.379 4.480 -0.000 0.000 0.260 26 M C 2.334 178.547 176.300 -0.145 0.000 1.069 26 M CA 1.848 57.089 55.300 -0.098 0.000 1.117 26 M CB -2.160 30.394 32.600 -0.076 0.000 1.334 26 M HN 0.413 nan 8.290 nan 0.000 0.407 27 G N -0.256 108.472 108.800 -0.120 0.000 2.422 27 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 27 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 27 G C 1.661 176.484 174.900 -0.129 0.000 1.146 27 G CA 1.193 46.213 45.100 -0.134 0.000 0.769 27 G HN 0.555 nan 8.290 nan 0.000 0.547 28 A N 0.781 123.541 122.820 -0.100 0.000 1.930 28 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 28 A C 2.666 180.196 177.584 -0.090 0.000 1.175 28 A CA 2.003 53.991 52.037 -0.082 0.000 0.627 28 A CB -0.872 18.091 19.000 -0.062 0.000 0.815 28 A HN 0.483 nan 8.150 nan 0.000 0.443 29 G N -0.147 108.590 108.800 -0.105 0.000 2.403 29 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 29 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 29 G C 1.509 176.310 174.900 -0.164 0.000 1.154 29 G CA 0.962 45.999 45.100 -0.104 0.000 0.784 29 G HN 0.464 nan 8.290 nan 0.000 0.538 30 I N 1.369 121.774 120.570 -0.275 0.000 2.179 30 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 30 I C 3.303 179.297 176.117 -0.206 0.000 1.088 30 I CA 1.010 62.062 61.300 -0.413 0.000 1.357 30 I CB -0.247 37.411 38.000 -0.570 0.000 1.051 30 I HN 0.241 nan 8.210 nan 0.000 0.409 31 A N 0.130 122.863 122.820 -0.144 0.000 1.877 31 A HA -0.303 4.016 4.320 -0.000 0.000 0.216 31 A C 2.321 179.874 177.584 -0.052 0.000 1.186 31 A CA 1.964 53.952 52.037 -0.082 0.000 0.620 31 A CB -0.835 18.121 19.000 -0.074 0.000 0.822 31 A HN 0.505 nan 8.150 nan 0.000 0.443 32 Q N -0.293 119.474 119.800 -0.055 0.000 2.045 32 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 32 Q C 2.009 178.002 176.000 -0.012 0.000 0.991 32 Q CA 2.441 58.227 55.803 -0.028 0.000 0.851 32 Q CB -0.259 28.462 28.738 -0.027 0.000 0.911 32 Q HN 0.432 nan 8.270 nan 0.000 0.418 33 V N 0.798 120.693 119.914 -0.031 0.000 2.358 33 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 33 V C 2.359 178.457 176.094 0.006 0.000 1.047 33 V CA 1.670 63.962 62.300 -0.013 0.000 1.035 33 V CB -1.109 30.697 31.823 -0.027 0.000 0.658 33 V HN 0.513 nan 8.190 nan 0.000 0.452 34 A N 0.143 122.956 122.820 -0.012 0.000 1.902 34 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 34 A C 2.386 180.082 177.584 0.187 0.000 1.181 34 A CA 2.136 54.195 52.037 0.037 0.000 0.623 34 A CB -0.710 18.315 19.000 0.043 0.000 0.818 34 A HN 0.569 nan 8.150 nan 0.000 0.443 35 A N -0.499 122.377 122.820 0.093 0.000 1.968 35 A HA 0.323 4.642 4.320 -0.000 0.000 0.217 35 A C 2.368 179.997 177.584 0.075 0.000 1.169 35 A CA 1.544 53.631 52.037 0.082 0.000 0.638 35 A CB -0.757 18.262 19.000 0.031 0.000 0.812 35 A HN 1.014 nan 8.150 nan 0.000 0.446 36 A N -0.156 122.703 122.820 0.065 0.000 2.121 36 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 36 A C 1.872 179.496 177.584 0.067 0.000 1.154 36 A CA 1.828 53.899 52.037 0.057 0.000 0.679 36 A CB -0.844 18.184 19.000 0.047 0.000 0.795 36 A HN 0.697 nan 8.150 nan 0.000 0.458 37 T N -4.600 110.019 114.554 0.108 0.000 3.243 37 T HA 0.458 4.808 4.350 -0.000 0.000 0.264 37 T C 1.087 175.805 174.700 0.031 0.000 1.000 37 T CA 0.711 62.873 62.100 0.104 0.000 0.901 37 T CB -0.075 68.890 68.868 0.162 0.000 1.083 37 T HN 1.530 nan 8.240 nan 0.000 0.559 38 G N 1.382 110.193 108.800 0.018 0.000 2.148 38 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 38 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 38 G C -0.185 174.638 174.900 -0.128 0.000 0.981 38 G CA 0.066 45.127 45.100 -0.066 0.000 0.670 38 G HN 0.755 nan 8.290 nan 0.000 0.528 39 H N 0.336 119.438 119.070 0.053 0.000 2.511 39 H HA 0.568 5.124 4.556 -0.000 0.000 0.346 39 H C 0.660 175.992 175.328 0.007 0.000 1.128 39 H CA 0.530 56.618 56.048 0.067 0.000 1.342 39 H CB 0.940 30.791 29.762 0.148 0.000 1.470 39 H HN 0.110 nan 8.280 nan 0.000 0.546 40 T N 2.936 117.536 114.554 0.077 0.000 2.794 40 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 40 T C -0.226 174.348 174.700 -0.209 0.000 0.949 40 T CA -0.519 61.551 62.100 -0.050 0.000 1.101 40 T CB 0.197 69.048 68.868 -0.028 0.000 0.905 40 T HN 0.197 nan 8.240 nan 0.000 0.516 41 V N 3.727 123.531 119.914 -0.183 0.000 2.735 41 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 41 V C -0.448 175.537 176.094 -0.182 0.000 1.061 41 V CA -0.824 61.354 62.300 -0.204 0.000 0.913 41 V CB 2.332 34.109 31.823 -0.077 0.000 1.005 41 V HN 0.652 nan 8.190 nan 0.000 0.428 42 V N 4.957 124.774 119.914 -0.162 0.000 2.409 42 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 42 V C -0.551 175.509 176.094 -0.056 0.000 1.017 42 V CA -0.465 61.797 62.300 -0.063 0.000 0.841 42 V CB 1.573 33.412 31.823 0.026 0.000 1.003 42 V HN 0.675 nan 8.190 nan 0.000 0.426 43 L N 6.882 128.073 121.223 -0.053 0.000 2.305 43 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 43 L C -0.377 176.458 176.870 -0.058 0.000 1.085 43 L CA 0.397 55.202 54.840 -0.060 0.000 0.813 43 L CB 1.540 43.566 42.059 -0.056 0.000 1.157 43 L HN 0.428 nan 8.230 nan 0.000 0.436 44 V N 4.900 124.771 119.914 -0.072 0.000 2.604 44 V HA 0.659 4.779 4.120 -0.000 0.000 0.305 44 V C -0.650 175.395 176.094 -0.082 0.000 1.043 44 V CA -0.593 61.660 62.300 -0.079 0.000 0.888 44 V CB 1.728 33.490 31.823 -0.101 0.000 0.995 44 V HN 0.847 nan 8.190 nan 0.000 0.429 45 D N 1.435 121.790 120.400 -0.075 0.000 2.653 45 D HA 0.229 4.869 4.640 -0.000 0.000 0.258 45 D C 0.493 176.754 176.300 -0.065 0.000 1.252 45 D CA -0.487 53.470 54.000 -0.071 0.000 0.777 45 D CB 2.188 42.951 40.800 -0.062 0.000 1.339 45 D HN 0.498 nan 8.370 nan 0.000 0.422 46 Q N -0.402 119.362 119.800 -0.061 0.000 2.133 46 Q HA -0.070 4.270 4.340 -0.000 0.000 0.208 46 Q C 0.364 176.337 176.000 -0.046 0.000 0.991 46 Q CA 1.302 57.072 55.803 -0.054 0.000 0.867 46 Q CB -0.007 28.701 28.738 -0.049 0.000 0.911 46 Q HN 0.304 nan 8.270 nan 0.000 0.417 47 T N -0.663 113.866 114.554 -0.041 0.000 2.916 47 T HA 0.158 4.508 4.350 -0.000 0.000 0.292 47 T C 0.264 174.944 174.700 -0.033 0.000 1.055 47 T CA -0.679 61.400 62.100 -0.035 0.000 1.009 47 T CB 1.982 70.832 68.868 -0.030 0.000 1.118 47 T HN 0.092 nan 8.240 nan 0.000 0.497 48 E N 0.710 120.893 120.200 -0.028 0.000 2.150 48 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 48 E C 1.008 177.594 176.600 -0.024 0.000 0.985 48 E CA 0.978 57.362 56.400 -0.026 0.000 0.814 48 E CB 0.141 29.828 29.700 -0.022 0.000 0.752 48 E HN 0.506 nan 8.360 nan 0.000 0.466 49 D N 0.915 121.301 120.400 -0.023 0.000 2.097 49 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 49 D C 2.086 178.371 176.300 -0.025 0.000 0.984 49 D CA 0.800 54.787 54.000 -0.022 0.000 0.826 49 D CB -0.180 40.608 40.800 -0.020 0.000 0.973 49 D HN 0.186 nan 8.370 nan 0.000 0.460 50 I N 0.870 121.424 120.570 -0.028 0.000 2.264 50 I HA -0.253 3.916 4.170 -0.000 0.000 0.248 50 I C 2.440 178.537 176.117 -0.033 0.000 1.111 50 I CA 0.796 62.077 61.300 -0.031 0.000 1.382 50 I CB -0.182 37.796 38.000 -0.036 0.000 1.060 50 I HN -0.027 nan 8.210 nan 0.000 0.418 51 L N 0.292 121.495 121.223 -0.033 0.000 2.109 51 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 51 L C 2.849 179.702 176.870 -0.029 0.000 1.086 51 L CA 1.101 55.920 54.840 -0.034 0.000 0.760 51 L CB -0.635 41.403 42.059 -0.035 0.000 0.910 51 L HN 0.216 nan 8.230 nan 0.000 0.437 52 A N 0.097 122.902 122.820 -0.025 0.000 1.902 52 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 52 A C 2.397 179.969 177.584 -0.021 0.000 1.181 52 A CA 1.935 53.959 52.037 -0.021 0.000 0.623 52 A CB -0.392 18.597 19.000 -0.019 0.000 0.818 52 A HN 0.318 nan 8.150 nan 0.000 0.443 53 K N -0.316 120.070 120.400 -0.023 0.000 2.057 53 K HA -0.084 4.236 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 1.456 57.730 56.287 -0.022 0.000 0.935 53 K CB -0.168 32.318 32.500 -0.023 0.000 0.715 53 K HN 0.422 nan 8.250 nan 0.000 0.439 54 S N 1.091 116.774 115.700 -0.029 0.000 2.356 54 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 54 S C 1.804 176.386 174.600 -0.030 0.000 1.032 54 S CA 1.489 59.669 58.200 -0.033 0.000 1.005 54 S CB -0.207 62.969 63.200 -0.040 0.000 0.867 54 S HN 0.344 nan 8.310 nan 0.000 0.449 55 K N 1.361 121.744 120.400 -0.028 0.000 2.209 55 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 55 K C 2.144 178.732 176.600 -0.020 0.000 1.048 55 K CA 1.067 57.339 56.287 -0.025 0.000 0.940 55 K CB -0.048 32.437 32.500 -0.024 0.000 0.729 55 K HN 0.214 nan 8.250 nan 0.000 0.451 56 K N -0.306 120.083 120.400 -0.018 0.000 2.103 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 56 K C 1.970 178.562 176.600 -0.013 0.000 1.052 56 K CA 1.380 57.658 56.287 -0.014 0.000 0.945 56 K CB -0.213 32.279 32.500 -0.014 0.000 0.722 56 K HN 0.259 nan 8.250 nan 0.000 0.443 57 G N 1.433 110.223 108.800 -0.016 0.000 2.432 57 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.219 57 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.219 57 G C 1.474 176.366 174.900 -0.013 0.000 1.135 57 G CA 0.745 45.836 45.100 -0.015 0.000 0.767 57 G HN 0.255 nan 8.290 nan 0.000 0.550 58 I N 0.121 120.681 120.570 -0.016 0.000 2.252 58 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 58 I C 2.620 178.733 176.117 -0.006 0.000 1.102 58 I CA 1.238 62.530 61.300 -0.014 0.000 1.385 58 I CB -0.231 37.757 38.000 -0.020 0.000 1.064 58 I HN 0.275 nan 8.210 nan 0.000 0.414 59 E N 1.361 121.557 120.200 -0.007 0.000 2.038 59 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 59 E C 2.019 178.620 176.600 0.002 0.000 1.000 59 E CA 1.642 58.040 56.400 -0.003 0.000 0.803 59 E CB 0.046 29.742 29.700 -0.006 0.000 0.750 59 E HN 0.482 nan 8.360 nan 0.000 0.448 60 E N 0.081 120.281 120.200 0.001 0.000 2.085 60 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 60 E C 2.203 178.810 176.600 0.011 0.000 0.994 60 E CA 1.160 57.563 56.400 0.005 0.000 0.801 60 E CB -0.208 29.494 29.700 0.003 0.000 0.743 60 E HN 0.125 nan 8.360 nan 0.000 0.453 61 S N 0.714 116.419 115.700 0.009 0.000 2.368 61 S HA -0.126 4.343 4.470 -0.000 0.000 0.225 61 S C 2.042 176.655 174.600 0.022 0.000 1.030 61 S CA 0.817 59.026 58.200 0.014 0.000 0.999 61 S CB -0.174 63.031 63.200 0.009 0.000 0.844 61 S HN 0.159 nan 8.310 nan 0.000 0.459 62 L N 0.742 121.977 121.223 0.020 0.000 2.017 62 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 62 L C 2.964 179.857 176.870 0.039 0.000 1.073 62 L CA 1.476 56.334 54.840 0.030 0.000 0.745 62 L CB -0.518 41.554 42.059 0.022 0.000 0.894 62 L HN 0.271 nan 8.230 nan 0.000 0.432 63 R N 0.077 120.594 120.500 0.028 0.000 2.096 63 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 63 R C 2.319 178.644 176.300 0.042 0.000 1.127 63 R CA 1.331 57.449 56.100 0.032 0.000 0.968 63 R CB -0.281 30.030 30.300 0.018 0.000 0.861 63 R HN 0.287 nan 8.270 nan 0.000 0.440 64 K N 0.801 121.221 120.400 0.035 0.000 2.057 64 K HA -0.118 4.201 4.320 -0.000 0.000 0.207 64 K C 1.851 178.477 176.600 0.044 0.000 1.049 64 K CA 1.329 57.637 56.287 0.035 0.000 0.931 64 K CB 0.101 32.618 32.500 0.028 0.000 0.714 64 K HN -0.004 nan 8.250 nan 0.000 0.440 65 V N 0.945 120.888 119.914 0.049 0.000 2.667 65 V HA -0.159 3.960 4.120 -0.000 0.000 0.252 65 V C 2.246 178.393 176.094 0.089 0.000 1.065 65 V CA 1.633 63.966 62.300 0.055 0.000 1.083 65 V CB -0.307 31.548 31.823 0.053 0.000 0.692 65 V HN 0.450 nan 8.190 nan 0.000 0.468 66 A N -0.099 122.793 122.820 0.119 0.000 1.840 66 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 66 A C 2.111 179.811 177.584 0.193 0.000 1.198 66 A CA 1.117 53.280 52.037 0.210 0.000 0.608 66 A CB -0.396 18.689 19.000 0.142 0.000 0.839 66 A HN 0.346 nan 8.150 nan 0.000 0.443 67 K N 0.012 120.479 120.400 0.111 0.000 2.589 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.195 67 K C 1.460 178.102 176.600 0.070 0.000 1.040 67 K CA 1.330 57.669 56.287 0.087 0.000 0.950 67 K CB -0.119 32.414 32.500 0.054 0.000 0.781 67 K HN 0.665 nan 8.250 nan 0.000 0.486 68 K N 0.423 120.860 120.400 0.063 0.000 2.399 68 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 68 K C 1.865 178.456 176.600 -0.015 0.000 1.117 68 K CA 0.147 56.448 56.287 0.024 0.000 0.965 68 K CB 0.463 32.972 32.500 0.016 0.000 0.983 68 K HN -0.107 nan 8.250 nan 0.000 0.531 69 K N -0.244 120.139 120.400 -0.029 0.000 2.099 69 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 69 K C 0.103 176.486 176.600 -0.360 0.000 1.047 69 K CA 0.788 56.939 56.287 -0.227 0.000 0.963 69 K CB 0.202 32.510 32.500 -0.319 0.000 0.759 69 K HN 0.006 nan 8.250 nan 0.000 0.451 70 F N 0.785 120.737 119.950 0.004 0.000 2.983 70 F HA 0.362 4.889 4.527 0.000 0.000 0.307 70 F C 1.070 176.872 175.800 0.003 0.000 1.218 70 F CA -0.441 57.560 58.000 0.003 0.000 1.323 70 F CB 0.550 39.551 39.000 0.003 0.000 0.989 70 F HN 0.047 nan 8.300 nan 0.000 0.509 71 A N -0.354 122.526 122.820 0.100 0.000 2.139 71 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 71 A C 2.005 179.628 177.584 0.065 0.000 1.159 71 A CA 1.638 53.717 52.037 0.069 0.000 0.662 71 A CB -0.210 18.808 19.000 0.029 0.000 0.796 71 A HN 0.304 nan 8.150 nan 0.000 0.463 72 E N -1.043 119.203 120.200 0.076 0.000 2.511 72 E HA 0.067 4.417 4.350 -0.000 0.000 0.209 72 E C -0.134 176.512 176.600 0.076 0.000 0.986 72 E CA 0.018 56.455 56.400 0.061 0.000 0.974 72 E CB 0.224 29.950 29.700 0.043 0.000 1.030 72 E HN 0.530 nan 8.360 nan 0.000 0.490 73 N N 1.351 120.122 118.700 0.118 0.000 2.707 73 N HA 0.104 4.844 4.740 -0.000 0.000 0.249 73 N C -2.112 173.444 175.510 0.075 0.000 1.299 73 N CA -1.552 51.557 53.050 0.098 0.000 0.769 73 N CB 1.492 40.056 38.487 0.129 0.000 1.236 73 N HN -0.231 nan 8.380 nan 0.000 0.524 74 P HA -0.216 nan 4.420 nan 0.000 0.216 74 P C 1.210 178.482 177.300 -0.048 0.000 1.150 74 P CA 1.155 64.261 63.100 0.010 0.000 0.843 74 P CB 0.670 32.376 31.700 0.010 0.000 0.787 75 K N 0.246 120.615 120.400 -0.052 0.000 2.057 75 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 75 K C 2.206 178.702 176.600 -0.174 0.000 1.049 75 K CA 1.465 57.701 56.287 -0.085 0.000 0.931 75 K CB -0.550 31.915 32.500 -0.057 0.000 0.714 75 K HN -0.038 nan 8.250 nan 0.000 0.440 76 A N 0.816 123.504 122.820 -0.220 0.000 1.902 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 76 A C 2.354 179.389 177.584 -0.916 0.000 1.181 76 A CA 1.948 53.696 52.037 -0.482 0.000 0.623 76 A CB -1.199 17.599 19.000 -0.336 0.000 0.818 76 A HN 0.566 nan 8.150 nan 0.000 0.443 77 G N -0.174 108.230 108.800 -0.661 0.000 2.418 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 77 G C 1.133 175.872 174.900 -0.269 0.000 1.158 77 G CA 1.172 45.994 45.100 -0.462 0.000 0.771 77 G HN 0.472 nan 8.290 nan 0.000 0.545 78 D N 0.896 121.185 120.400 -0.185 0.000 2.117 78 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 78 D C 2.440 178.660 176.300 -0.133 0.000 0.987 78 D CA 1.047 54.976 54.000 -0.118 0.000 0.829 78 D CB -0.297 40.453 40.800 -0.083 0.000 0.961 78 D HN 0.485 nan 8.370 nan 0.000 0.460 79 E N 0.192 120.283 120.200 -0.181 0.000 2.077 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 79 E C 2.275 178.787 176.600 -0.147 0.000 0.989 79 E CA 0.761 57.070 56.400 -0.152 0.000 0.800 79 E CB -0.277 29.324 29.700 -0.165 0.000 0.746 79 E HN 0.251 nan 8.360 nan 0.000 0.452 80 C N 0.779 119.940 119.300 -0.232 0.000 2.413 80 C HA -0.153 4.307 4.460 -0.000 0.000 0.278 80 C C 2.758 177.715 174.990 -0.054 0.000 1.224 80 C CA 0.961 59.898 59.018 -0.136 0.000 1.732 80 C CB -0.868 26.776 27.740 -0.160 0.000 2.050 80 C HN 0.228 nan 8.230 nan 0.000 0.463 81 V N 1.314 121.196 119.914 -0.054 0.000 2.252 81 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 81 V C 2.947 179.027 176.094 -0.024 0.000 1.056 81 V CA 3.043 65.331 62.300 -0.020 0.000 1.022 81 V CB -1.699 30.112 31.823 -0.019 0.000 0.641 81 V HN 0.823 nan 8.190 nan 0.000 0.445 82 E N 0.235 120.412 120.200 -0.039 0.000 2.058 82 E HA -0.344 4.006 4.350 -0.000 0.000 0.194 82 E C 2.239 178.824 176.600 -0.024 0.000 0.997 82 E CA 2.029 58.410 56.400 -0.032 0.000 0.801 82 E CB -0.637 29.039 29.700 -0.040 0.000 0.746 82 E HN 0.692 nan 8.360 nan 0.000 0.450 83 K N -0.454 119.929 120.400 -0.028 0.000 2.063 83 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 83 K C 2.483 179.080 176.600 -0.006 0.000 1.048 83 K CA 1.843 58.120 56.287 -0.017 0.000 0.928 83 K CB -0.363 32.126 32.500 -0.019 0.000 0.713 83 K HN 0.419 nan 8.250 nan 0.000 0.442 84 T N 1.343 115.896 114.554 -0.001 0.000 2.812 84 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 84 T C 1.579 176.280 174.700 0.002 0.000 1.042 84 T CA 0.914 63.019 62.100 0.008 0.000 1.140 84 T CB -0.109 68.769 68.868 0.017 0.000 0.870 84 T HN 0.101 nan 8.240 nan 0.000 0.445 85 L N 1.893 123.114 121.223 -0.004 0.000 2.275 85 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 85 L C 2.532 179.397 176.870 -0.008 0.000 1.119 85 L CA 1.291 56.127 54.840 -0.007 0.000 0.790 85 L CB -0.632 41.421 42.059 -0.009 0.000 0.919 85 L HN 0.320 nan 8.230 nan 0.000 0.443 86 S N -2.636 113.059 115.700 -0.008 0.000 2.436 86 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 86 S C 1.680 176.278 174.600 -0.004 0.000 1.014 86 S CA 0.904 59.100 58.200 -0.007 0.000 0.950 86 S CB -0.994 62.202 63.200 -0.007 0.000 0.784 86 S HN 0.570 nan 8.310 nan 0.000 0.504 87 T N -0.199 114.353 114.554 -0.003 0.000 3.272 87 T HA 0.442 4.792 4.350 -0.000 0.000 0.250 87 T C 0.228 174.919 174.700 -0.015 0.000 1.082 87 T CA -0.424 61.673 62.100 -0.004 0.000 0.968 87 T CB -0.803 68.067 68.868 0.003 0.000 1.015 87 T HN 0.433 nan 8.240 nan 0.000 0.563 88 I N 2.065 122.625 120.570 -0.016 0.000 2.405 88 I HA 0.593 4.763 4.170 -0.000 0.000 0.280 88 I C 0.395 176.498 176.117 -0.023 0.000 1.027 88 I CA -1.071 60.214 61.300 -0.026 0.000 1.161 88 I CB 1.176 39.162 38.000 -0.024 0.000 1.300 88 I HN 0.232 nan 8.210 nan 0.000 0.463 89 A N 4.494 127.299 122.820 -0.026 0.000 2.256 89 A HA 0.897 5.217 4.320 -0.000 0.000 0.318 89 A C 0.067 177.639 177.584 -0.019 0.000 1.103 89 A CA -0.368 51.661 52.037 -0.013 0.000 0.860 89 A CB 1.052 20.055 19.000 0.005 0.000 1.182 89 A HN 0.643 nan 8.150 nan 0.000 0.501 90 T N -1.655 112.889 114.554 -0.016 0.000 2.893 90 T HA 0.766 5.115 4.350 -0.000 0.000 0.293 90 T C -0.516 174.171 174.700 -0.022 0.000 1.027 90 T CA -0.508 61.578 62.100 -0.024 0.000 0.988 90 T CB 1.411 70.263 68.868 -0.027 0.000 1.043 90 T HN 0.688 nan 8.240 nan 0.000 0.461 91 S N 0.523 116.204 115.700 -0.032 0.000 2.556 91 S HA 0.583 5.052 4.470 -0.000 0.000 0.271 91 S C 1.039 175.607 174.600 -0.053 0.000 1.135 91 S CA -0.542 57.636 58.200 -0.037 0.000 0.858 91 S CB 2.009 65.189 63.200 -0.034 0.000 1.114 91 S HN 1.018 nan 8.310 nan 0.000 0.468 92 T N -2.378 112.142 114.554 -0.057 0.000 3.037 92 T HA 0.177 4.527 4.350 -0.000 0.000 0.251 92 T C -0.036 174.612 174.700 -0.087 0.000 1.079 92 T CA 0.359 62.420 62.100 -0.066 0.000 1.067 92 T CB -0.038 68.798 68.868 -0.054 0.000 0.948 92 T HN 0.457 nan 8.240 nan 0.000 0.496 93 D N 0.692 121.032 120.400 -0.101 0.000 2.469 93 D HA 0.619 5.259 4.640 -0.000 0.000 0.251 93 D C 1.026 177.223 176.300 -0.173 0.000 1.173 93 D CA -0.370 53.544 54.000 -0.144 0.000 0.882 93 D CB 1.643 42.353 40.800 -0.150 0.000 1.129 93 D HN 0.113 nan 8.370 nan 0.000 0.549 94 A N 3.487 126.193 122.820 -0.191 0.000 1.978 94 A HA -0.091 4.228 4.320 -0.000 0.000 0.220 94 A C 2.082 179.518 177.584 -0.246 0.000 1.170 94 A CA 1.854 53.776 52.037 -0.192 0.000 0.636 94 A CB -0.374 18.494 19.000 -0.220 0.000 0.810 94 A HN 0.626 nan 8.150 nan 0.000 0.448 95 A N 0.417 122.996 122.820 -0.401 0.000 2.032 95 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 95 A C 2.339 179.590 177.584 -0.555 0.000 1.165 95 A CA 2.169 53.748 52.037 -0.763 0.000 0.645 95 A CB -0.891 17.241 19.000 -1.448 0.000 0.807 95 A HN 1.089 nan 8.150 nan 0.000 0.453 96 S N -0.862 114.654 115.700 -0.306 0.000 2.561 96 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 96 S C 1.206 175.786 174.600 -0.033 0.000 0.977 96 S CA 1.006 59.129 58.200 -0.129 0.000 0.926 96 S CB -0.273 62.871 63.200 -0.093 0.000 0.769 96 S HN 1.178 nan 8.310 nan 0.000 0.533 97 V N -1.648 118.246 119.914 -0.033 0.000 3.485 97 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 97 V C 1.689 177.791 176.094 0.013 0.000 1.495 97 V CA 0.290 62.597 62.300 0.013 0.000 1.018 97 V CB -0.178 31.672 31.823 0.044 0.000 0.818 97 V HN 0.377 nan 8.190 nan 0.000 0.436 98 V N -1.700 118.237 119.914 0.037 0.000 3.141 98 V HA -0.050 4.070 4.120 -0.000 0.000 0.265 98 V C 2.376 178.544 176.094 0.124 0.000 1.126 98 V CA 2.223 64.566 62.300 0.072 0.000 1.141 98 V CB -1.727 30.155 31.823 0.097 0.000 0.743 98 V HN 0.679 nan 8.190 nan 0.000 0.492 99 H N 2.372 121.489 119.070 0.078 0.000 2.521 99 H HA 0.019 4.575 4.556 -0.001 0.000 0.286 99 H C 1.816 177.165 175.328 0.035 0.000 1.034 99 H CA 1.346 57.449 56.048 0.091 0.000 1.278 99 H CB 0.021 29.852 29.762 0.116 0.000 1.386 99 H HN 0.737 nan 8.280 nan 0.000 0.567 100 S N -1.884 113.780 115.700 -0.061 0.000 2.855 100 S HA 0.177 4.647 4.470 -0.000 0.000 0.249 100 S C 0.351 174.767 174.600 -0.306 0.000 1.033 100 S CA -0.383 57.722 58.200 -0.158 0.000 1.038 100 S CB 0.291 63.415 63.200 -0.126 0.000 0.960 100 S HN 0.186 nan 8.310 nan 0.000 0.548 101 T N 0.838 115.252 114.554 -0.233 0.000 2.925 101 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 101 T C -0.069 174.609 174.700 -0.036 0.000 1.021 101 T CA -0.479 61.520 62.100 -0.169 0.000 1.042 101 T CB 1.303 70.194 68.868 0.038 0.000 1.037 101 T HN 0.102 nan 8.240 nan 0.000 0.481 102 D N 1.459 121.902 120.400 0.071 0.000 2.355 102 D HA 0.180 4.820 4.640 -0.000 0.000 0.206 102 D C 0.044 176.295 176.300 -0.082 0.000 1.010 102 D CA 0.287 54.287 54.000 0.000 0.000 0.875 102 D CB 0.618 41.502 40.800 0.139 0.000 0.966 102 D HN 0.225 nan 8.370 nan 0.000 0.512 103 L N 0.561 121.758 121.223 -0.043 0.000 2.482 103 L HA 0.357 4.696 4.340 -0.000 0.000 0.263 103 L C -1.742 175.111 176.870 -0.029 0.000 0.957 103 L CA -0.759 54.026 54.840 -0.091 0.000 0.836 103 L CB 2.511 44.382 42.059 -0.314 0.000 1.324 103 L HN -0.352 nan 8.230 nan 0.000 0.406 104 V N 5.141 125.071 119.914 0.027 0.000 2.384 104 V HA 0.614 4.734 4.120 -0.000 0.000 0.287 104 V C -0.663 175.427 176.094 -0.007 0.000 1.020 104 V CA -0.593 61.697 62.300 -0.016 0.000 0.850 104 V CB 1.808 33.560 31.823 -0.118 0.000 0.987 104 V HN 0.525 nan 8.190 nan 0.000 0.436 105 V N 4.464 124.367 119.914 -0.018 0.000 2.350 105 V HA 0.432 4.552 4.120 -0.000 0.000 0.285 105 V C 0.000 176.108 176.094 0.022 0.000 1.014 105 V CA -0.603 61.719 62.300 0.036 0.000 0.831 105 V CB 1.676 33.528 31.823 0.047 0.000 1.000 105 V HN 0.865 nan 8.190 nan 0.000 0.433 106 E N 4.272 124.536 120.200 0.106 0.000 2.174 106 E HA 0.655 5.005 4.350 -0.000 0.000 0.282 106 E C -0.441 176.211 176.600 0.087 0.000 0.992 106 E CA -0.492 55.950 56.400 0.071 0.000 0.803 106 E CB 1.915 31.725 29.700 0.183 0.000 1.090 106 E HN 0.747 nan 8.360 nan 0.000 0.396 107 A N 6.651 129.482 122.820 0.017 0.000 3.410 107 A HA 0.325 4.644 4.320 -0.000 0.000 0.276 107 A C -0.093 177.484 177.584 -0.012 0.000 0.995 107 A CA -0.565 51.483 52.037 0.018 0.000 0.934 107 A CB -0.566 18.422 19.000 -0.021 0.000 1.191 107 A HN 0.596 nan 8.150 nan 0.000 0.511 108 I N -2.801 117.768 120.570 -0.002 0.000 3.573 108 I HA 0.745 4.915 4.170 -0.000 0.000 0.285 108 I C 0.197 176.303 176.117 -0.018 0.000 1.203 108 I CA -1.395 59.889 61.300 -0.027 0.000 1.033 108 I CB 0.858 38.830 38.000 -0.047 0.000 1.348 108 I HN -0.103 nan 8.210 nan 0.000 0.525 109 V N 1.934 121.824 119.914 -0.039 0.000 2.872 109 V HA -0.098 4.022 4.120 -0.000 0.000 0.302 109 V C 0.706 176.789 176.094 -0.018 0.000 1.166 109 V CA 0.329 62.596 62.300 -0.056 0.000 1.298 109 V CB -0.593 31.195 31.823 -0.058 0.000 0.894 109 V HN 0.650 nan 8.190 nan 0.000 0.509 110 E N 4.018 124.191 120.200 -0.046 0.000 2.148 110 E HA 0.093 4.443 4.350 -0.000 0.000 0.308 110 E C -0.055 176.614 176.600 0.115 0.000 1.278 110 E CA 0.043 56.478 56.400 0.058 0.000 1.368 110 E CB -0.281 29.476 29.700 0.096 0.000 1.229 110 E HN 0.611 nan 8.360 nan 0.000 0.494 111 N N 2.378 121.129 118.700 0.086 0.000 2.461 111 N HA 0.040 4.779 4.740 -0.000 0.000 0.284 111 N C 0.634 176.197 175.510 0.089 0.000 1.049 111 N CA -0.355 52.748 53.050 0.089 0.000 0.889 111 N CB 1.442 39.958 38.487 0.049 0.000 1.365 111 N HN 0.103 nan 8.380 nan 0.000 0.499 112 L N 5.693 126.971 121.223 0.091 0.000 1.990 112 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 112 L C 2.000 178.916 176.870 0.077 0.000 1.072 112 L CA 2.026 56.916 54.840 0.084 0.000 0.755 112 L CB -0.403 41.693 42.059 0.063 0.000 0.889 112 L HN 0.596 nan 8.230 nan 0.000 0.432 113 K N -1.213 119.223 120.400 0.060 0.000 2.009 113 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 113 K C 1.923 178.555 176.600 0.053 0.000 1.049 113 K CA 1.830 58.148 56.287 0.051 0.000 0.929 113 K CB -0.560 31.963 32.500 0.038 0.000 0.714 113 K HN 0.274 nan 8.250 nan 0.000 0.440 114 V N 1.894 121.836 119.914 0.045 0.000 2.295 114 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 114 V C 2.133 178.252 176.094 0.042 0.000 1.049 114 V CA 1.776 64.094 62.300 0.029 0.000 1.024 114 V CB -0.433 31.398 31.823 0.013 0.000 0.648 114 V HN 0.307 nan 8.190 nan 0.000 0.447 115 K N 0.178 120.630 120.400 0.085 0.000 2.026 115 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 115 K C 2.035 178.777 176.600 0.237 0.000 1.048 115 K CA 1.910 58.292 56.287 0.159 0.000 0.929 115 K CB -0.320 32.325 32.500 0.242 0.000 0.713 115 K HN 0.439 nan 8.250 nan 0.000 0.439 116 N N 0.923 119.737 118.700 0.190 0.000 2.120 116 N HA -0.181 4.558 4.740 -0.000 0.000 0.188 116 N C 1.614 177.218 175.510 0.157 0.000 1.024 116 N CA 1.102 54.266 53.050 0.190 0.000 0.852 116 N CB -0.095 38.459 38.487 0.111 0.000 1.003 116 N HN 0.284 nan 8.380 nan 0.000 0.424 117 E N 0.169 120.425 120.200 0.094 0.000 2.110 117 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 117 E C 1.810 178.437 176.600 0.045 0.000 0.988 117 E CA 0.662 57.100 56.400 0.064 0.000 0.804 117 E CB -0.080 29.640 29.700 0.034 0.000 0.745 117 E HN 0.215 nan 8.360 nan 0.000 0.458 118 L N 0.117 121.337 121.223 -0.004 0.000 1.976 118 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 118 L C 2.048 178.830 176.870 -0.146 0.000 1.071 118 L CA 1.823 56.577 54.840 -0.143 0.000 0.746 118 L CB -0.715 41.164 42.059 -0.299 0.000 0.890 118 L HN 0.135 nan 8.230 nan 0.000 0.432 119 F N 0.163 120.147 119.950 0.056 0.000 2.234 119 F HA -0.104 4.422 4.527 -0.000 0.000 0.299 119 F C 2.535 178.462 175.800 0.212 0.000 1.087 119 F CA 1.542 59.616 58.000 0.123 0.000 1.340 119 F CB -0.573 38.602 39.000 0.291 0.000 1.031 119 F HN 0.141 nan 8.300 nan 0.000 0.500 120 K N 0.509 121.100 120.400 0.319 0.000 2.097 120 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 120 K C 2.408 179.148 176.600 0.233 0.000 1.049 120 K CA 1.388 57.822 56.287 0.245 0.000 0.933 120 K CB -0.043 32.553 32.500 0.160 0.000 0.717 120 K HN 0.149 nan 8.250 nan 0.000 0.442 121 R N 0.500 121.117 120.500 0.196 0.000 2.075 121 R HA -0.005 4.334 4.340 -0.000 0.000 0.226 121 R C 2.274 178.776 176.300 0.337 0.000 1.114 121 R CA 0.919 57.157 56.100 0.229 0.000 0.972 121 R CB -0.169 30.216 30.300 0.143 0.000 0.869 121 R HN 0.184 nan 8.270 nan 0.000 0.437 122 L N 0.943 122.299 121.223 0.222 0.000 2.131 122 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 122 L C 2.053 179.239 176.870 0.527 0.000 1.092 122 L CA 1.337 56.324 54.840 0.244 0.000 0.759 122 L CB -0.582 41.408 42.059 -0.114 0.000 0.903 122 L HN 0.312 nan 8.230 nan 0.000 0.435 123 D N 0.592 121.342 120.400 0.582 0.000 2.182 123 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 123 D C 2.086 178.572 176.300 0.311 0.000 0.986 123 D CA 1.377 55.689 54.000 0.519 0.000 0.847 123 D CB 0.163 41.205 40.800 0.402 0.000 0.942 123 D HN 0.222 nan 8.370 nan 0.000 0.467 124 K N -1.208 119.359 120.400 0.277 0.000 2.103 124 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 124 K C 1.908 178.518 176.600 0.015 0.000 1.052 124 K CA 0.806 57.146 56.287 0.089 0.000 0.945 124 K CB -0.108 32.378 32.500 -0.023 0.000 0.722 124 K HN 0.216 nan 8.250 nan 0.000 0.443 125 F N 1.256 121.292 119.950 0.143 0.000 2.387 125 F HA 0.185 4.712 4.527 -0.000 0.000 0.294 125 F C 1.232 177.182 175.800 0.250 0.000 1.093 125 F CA -0.387 57.702 58.000 0.148 0.000 1.420 125 F CB -0.357 38.702 39.000 0.098 0.000 1.086 125 F HN -0.162 nan 8.300 nan 0.000 0.531 126 A N 1.183 124.272 122.820 0.448 0.000 2.531 126 A HA 0.466 4.785 4.320 -0.000 0.000 0.236 126 A C 0.688 178.379 177.584 0.179 0.000 1.062 126 A CA -0.079 52.157 52.037 0.332 0.000 0.760 126 A CB -0.410 18.880 19.000 0.482 0.000 0.995 126 A HN 0.305 nan 8.150 nan 0.000 0.501 127 A N 1.710 124.551 122.820 0.035 0.000 2.429 127 A HA 0.243 4.563 4.320 -0.000 0.000 0.242 127 A C 1.081 178.648 177.584 -0.029 0.000 1.088 127 A CA 0.556 52.563 52.037 -0.051 0.000 0.784 127 A CB -0.097 18.858 19.000 -0.074 0.000 1.038 127 A HN 0.949 nan 8.150 nan 0.000 0.501 128 E N 0.092 120.310 120.200 0.030 0.000 2.058 128 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 128 E C 1.602 178.197 176.600 -0.008 0.000 0.997 128 E CA 1.733 58.143 56.400 0.016 0.000 0.801 128 E CB -0.314 29.412 29.700 0.043 0.000 0.746 128 E HN 0.913 nan 8.360 nan 0.000 0.450 129 H N 0.324 119.360 119.070 -0.056 0.000 2.546 129 H HA 0.063 4.618 4.556 -0.000 0.000 0.277 129 H C 0.251 175.543 175.328 -0.059 0.000 1.004 129 H CA 0.688 56.704 56.048 -0.053 0.000 1.231 129 H CB -0.672 29.066 29.762 -0.040 0.000 1.382 129 H HN -0.171 nan 8.280 nan 0.000 0.580 130 T N 2.794 116.956 114.554 -0.652 0.000 2.908 130 T HA 0.203 4.553 4.350 -0.000 0.000 0.301 130 T C 0.676 175.201 174.700 -0.291 0.000 1.019 130 T CA 0.176 61.994 62.100 -0.469 0.000 1.152 130 T CB 0.658 69.399 68.868 -0.212 0.000 0.966 130 T HN 0.214 nan 8.240 nan 0.000 0.540 131 I N 3.432 123.908 120.570 -0.156 0.000 2.460 131 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 131 I C -0.543 175.639 176.117 0.108 0.000 0.989 131 I CA -0.822 60.407 61.300 -0.119 0.000 1.173 131 I CB 1.205 39.147 38.000 -0.096 0.000 1.338 131 I HN 0.398 nan 8.210 nan 0.000 0.456 132 F N 3.892 123.655 119.950 -0.311 0.000 2.469 132 F HA 0.757 5.284 4.527 -0.000 0.000 0.332 132 F C 0.330 175.595 175.800 -0.891 0.000 1.103 132 F CA -1.494 56.184 58.000 -0.536 0.000 0.979 132 F CB 1.690 40.219 39.000 -0.785 0.000 1.137 132 F HN 0.388 nan 8.300 nan 0.000 0.463 133 A N 1.585 124.174 122.820 -0.385 0.000 2.486 133 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 133 A C -0.957 176.598 177.584 -0.048 0.000 1.048 133 A CA -0.658 51.209 52.037 -0.282 0.000 0.696 133 A CB 1.941 20.910 19.000 -0.052 0.000 1.278 133 A HN 0.604 nan 8.150 nan 0.000 0.405 134 S N 0.077 115.818 115.700 0.069 0.000 2.537 134 S HA 0.439 4.908 4.470 -0.000 0.000 0.301 134 S C 0.386 175.143 174.600 0.262 0.000 1.092 134 S CA -0.443 57.904 58.200 0.246 0.000 1.048 134 S CB 1.158 64.559 63.200 0.335 0.000 1.053 134 S HN 0.820 nan 8.310 nan 0.000 0.501 135 N N 2.287 121.153 118.700 0.276 0.000 2.235 135 N HA 0.092 4.832 4.740 -0.000 0.000 0.209 135 N C 0.314 176.047 175.510 0.372 0.000 1.122 135 N CA 0.003 53.251 53.050 0.330 0.000 0.845 135 N CB 0.309 38.949 38.487 0.256 0.000 1.004 135 N HN 0.565 nan 8.380 nan 0.000 0.499 136 T N -1.082 113.659 114.554 0.311 0.000 2.939 136 T HA 0.015 4.364 4.350 -0.000 0.000 0.319 136 T C 0.853 175.699 174.700 0.243 0.000 1.082 136 T CA 0.432 62.687 62.100 0.257 0.000 1.133 136 T CB 0.476 69.475 68.868 0.220 0.000 1.019 136 T HN 0.229 nan 8.240 nan 0.000 0.548 137 S N 1.622 117.419 115.700 0.160 0.000 2.520 137 S HA 0.097 4.567 4.470 -0.000 0.000 0.219 137 S C 1.682 176.245 174.600 -0.061 0.000 1.028 137 S CA 0.165 58.389 58.200 0.041 0.000 0.921 137 S CB 0.528 63.846 63.200 0.196 0.000 0.844 137 S HN 0.861 nan 8.310 nan 0.000 0.495 138 S N 0.633 116.343 115.700 0.017 0.000 2.578 138 S HA 0.496 4.966 4.470 -0.000 0.000 0.231 138 S C 0.081 174.679 174.600 -0.003 0.000 0.994 138 S CA -0.483 57.702 58.200 -0.025 0.000 0.956 138 S CB 0.032 63.240 63.200 0.013 0.000 0.870 138 S HN 0.211 nan 8.310 nan 0.000 0.494 139 L N 1.071 122.311 121.223 0.029 0.000 2.350 139 L HA 0.512 4.852 4.340 -0.000 0.000 0.260 139 L C -0.484 176.421 176.870 0.059 0.000 1.015 139 L CA -1.005 53.864 54.840 0.049 0.000 0.821 139 L CB 1.928 44.039 42.059 0.087 0.000 1.370 139 L HN 0.038 nan 8.230 nan 0.000 0.416 140 Q N 1.328 121.160 119.800 0.054 0.000 2.304 140 Q HA 0.201 4.541 4.340 -0.000 0.000 0.260 140 Q C 0.770 176.828 176.000 0.096 0.000 0.965 140 Q CA -0.439 55.409 55.803 0.075 0.000 0.898 140 Q CB 1.672 30.432 28.738 0.037 0.000 1.196 140 Q HN 0.456 nan 8.270 nan 0.000 0.402 141 I N 1.802 122.466 120.570 0.157 0.000 2.286 141 I HA -0.247 3.922 4.170 -0.000 0.000 0.248 141 I C 1.874 177.980 176.117 -0.018 0.000 1.115 141 I CA 1.412 62.795 61.300 0.137 0.000 1.392 141 I CB -1.224 36.891 38.000 0.191 0.000 1.065 141 I HN 0.698 nan 8.210 nan 0.000 0.418 142 T N 0.916 115.460 114.554 -0.018 0.000 2.684 142 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 142 T C 2.157 176.783 174.700 -0.124 0.000 1.036 142 T CA 1.926 63.977 62.100 -0.082 0.000 1.148 142 T CB -0.260 68.586 68.868 -0.037 0.000 0.863 142 T HN 0.303 nan 8.240 nan 0.000 0.436 143 S N 1.188 116.848 115.700 -0.067 0.000 2.380 143 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 143 S C 2.007 176.546 174.600 -0.102 0.000 1.043 143 S CA 1.220 59.385 58.200 -0.059 0.000 1.038 143 S CB -0.489 62.702 63.200 -0.014 0.000 0.872 143 S HN 0.466 nan 8.310 nan 0.000 0.456 144 I N 1.214 121.693 120.570 -0.151 0.000 2.333 144 I HA -0.070 4.099 4.170 -0.000 0.000 0.246 144 I C 2.699 178.450 176.117 -0.610 0.000 1.106 144 I CA 0.818 61.980 61.300 -0.230 0.000 1.411 144 I CB -0.569 37.361 38.000 -0.117 0.000 1.082 144 I HN 0.251 nan 8.210 nan 0.000 0.420 145 A N 1.351 123.618 122.820 -0.920 0.000 1.908 145 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 145 A C 1.850 179.140 177.584 -0.490 0.000 1.181 145 A CA 1.788 53.121 52.037 -1.173 0.000 0.627 145 A CB -0.697 17.854 19.000 -0.749 0.000 0.818 145 A HN 0.418 nan 8.150 nan 0.000 0.445 146 N N 0.264 118.794 118.700 -0.283 0.000 2.609 146 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 146 N C 1.173 176.634 175.510 -0.081 0.000 1.157 146 N CA 0.901 53.868 53.050 -0.140 0.000 0.918 146 N CB -0.226 38.205 38.487 -0.094 0.000 0.978 146 N HN 0.524 nan 8.380 nan 0.000 0.448 147 A N -0.176 122.593 122.820 -0.085 0.000 2.275 147 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 147 A C 1.174 178.801 177.584 0.072 0.000 1.201 147 A CA 0.371 52.418 52.037 0.016 0.000 0.843 147 A CB 0.011 19.051 19.000 0.066 0.000 0.873 147 A HN 0.315 nan 8.150 nan 0.000 0.492 148 T N -4.272 110.305 114.554 0.038 0.000 2.864 148 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 148 T C 0.161 174.883 174.700 0.036 0.000 1.082 148 T CA 0.310 62.472 62.100 0.103 0.000 1.009 148 T CB 1.453 70.448 68.868 0.212 0.000 1.234 148 T HN 0.314 nan 8.240 nan 0.000 0.526 149 T N -1.688 112.892 114.554 0.043 0.000 3.308 149 T HA 0.367 4.717 4.350 -0.000 0.000 0.270 149 T C 0.559 175.257 174.700 -0.004 0.000 0.992 149 T CA -0.692 61.415 62.100 0.012 0.000 0.931 149 T CB -0.379 68.499 68.868 0.016 0.000 1.142 149 T HN 0.744 nan 8.240 nan 0.000 0.525 150 R N 0.317 120.813 120.500 -0.008 0.000 2.642 150 R HA 0.229 4.569 4.340 -0.000 0.000 0.435 150 R C 0.781 177.079 176.300 -0.002 0.000 1.046 150 R CA -0.095 55.976 56.100 -0.049 0.000 1.103 150 R CB 0.160 30.364 30.300 -0.160 0.000 1.425 150 R HN 0.207 nan 8.270 nan 0.000 0.586 151 Q N 0.704 120.506 119.800 0.004 0.000 2.248 151 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 151 Q C 1.313 177.340 176.000 0.045 0.000 0.984 151 Q CA 2.156 57.969 55.803 0.016 0.000 0.875 151 Q CB -0.008 28.707 28.738 -0.039 0.000 0.910 151 Q HN 0.517 nan 8.270 nan 0.000 0.433 152 D N -0.108 120.302 120.400 0.016 0.000 2.224 152 D HA -0.172 4.467 4.640 -0.000 0.000 0.205 152 D C 0.919 177.231 176.300 0.021 0.000 0.965 152 D CA 0.826 54.835 54.000 0.015 0.000 0.852 152 D CB -0.078 40.722 40.800 0.001 0.000 0.947 152 D HN 0.194 nan 8.370 nan 0.000 0.494 153 R N -1.089 119.410 120.500 -0.001 0.000 2.609 153 R HA 0.255 4.594 4.340 -0.000 0.000 0.326 153 R C -0.860 175.423 176.300 -0.028 0.000 1.090 153 R CA -0.429 55.645 56.100 -0.044 0.000 1.072 153 R CB 0.164 30.379 30.300 -0.142 0.000 1.330 153 R HN 0.018 nan 8.270 nan 0.000 0.572 154 F N 0.353 120.254 119.950 -0.081 0.000 2.520 154 F HA 0.730 5.257 4.527 -0.000 0.000 0.322 154 F C -0.571 175.211 175.800 -0.030 0.000 1.103 154 F CA -1.016 56.947 58.000 -0.062 0.000 0.926 154 F CB 1.564 40.507 39.000 -0.095 0.000 1.154 154 F HN -0.006 nan 8.300 nan 0.000 0.453 155 A N 2.579 125.492 122.820 0.155 0.000 2.536 155 A HA 0.757 5.076 4.320 -0.000 0.000 0.293 155 A C -1.136 176.516 177.584 0.115 0.000 1.119 155 A CA -0.380 51.761 52.037 0.173 0.000 0.654 155 A CB 0.652 19.712 19.000 0.099 0.000 1.291 155 A HN 1.142 nan 8.150 nan 0.000 0.439 156 G N -0.896 107.949 108.800 0.074 0.000 2.367 156 G HA2 0.606 4.566 3.960 -0.000 0.000 0.314 156 G HA3 0.606 4.566 3.960 -0.000 0.000 0.314 156 G C -1.418 173.476 174.900 -0.009 0.000 1.130 156 G CA -0.281 44.840 45.100 0.034 0.000 0.864 156 G HN 1.118 nan 8.290 nan 0.000 0.486 157 L N 2.378 123.637 121.223 0.060 0.000 2.492 157 L HA 0.334 4.673 4.340 -0.000 0.000 0.258 157 L C -0.536 176.395 176.870 0.102 0.000 1.028 157 L CA -0.664 54.197 54.840 0.036 0.000 0.900 157 L CB 0.924 43.080 42.059 0.161 0.000 1.191 157 L HN 0.705 nan 8.230 nan 0.000 0.459 158 H N 4.223 123.200 119.070 -0.155 0.000 2.640 158 H HA 0.364 4.920 4.556 -0.000 0.000 0.297 158 H C -0.977 174.183 175.328 -0.279 0.000 1.073 158 H CA -0.345 55.649 56.048 -0.090 0.000 1.305 158 H CB 0.651 30.404 29.762 -0.014 0.000 1.404 158 H HN 0.400 nan 8.280 nan 0.000 0.459 159 F N 3.936 123.637 119.950 -0.416 0.000 2.403 159 F HA 0.402 4.929 4.527 -0.000 0.000 0.326 159 F C -0.347 174.978 175.800 -0.791 0.000 1.099 159 F CA -0.560 57.245 58.000 -0.326 0.000 1.036 159 F CB 0.745 39.674 39.000 -0.118 0.000 1.336 159 F HN 0.365 nan 8.300 nan 0.000 0.497 160 F N -0.275 119.736 119.950 0.101 0.000 2.588 160 F HA 0.319 4.846 4.527 -0.000 0.000 0.310 160 F C -0.337 175.507 175.800 0.072 0.000 1.082 160 F CA -1.164 56.857 58.000 0.036 0.000 0.929 160 F CB 1.466 40.486 39.000 0.033 0.000 1.254 160 F HN 0.262 nan 8.300 nan 0.000 0.455 161 N N 3.288 122.112 118.700 0.207 0.000 2.499 161 N HA 0.376 5.116 4.740 -0.000 0.000 0.281 161 N C -2.714 172.914 175.510 0.196 0.000 1.098 161 N CA -1.561 51.571 53.050 0.137 0.000 0.979 161 N CB 0.869 39.385 38.487 0.048 0.000 1.121 161 N HN 0.222 nan 8.380 nan 0.000 0.466 162 P HA 0.059 nan 4.420 nan 0.000 0.282 162 P C 0.691 178.053 177.300 0.103 0.000 1.274 162 P CA -0.351 62.810 63.100 0.102 0.000 0.770 162 P CB 1.230 32.989 31.700 0.097 0.000 0.867 163 V N 5.456 125.415 119.914 0.076 0.000 2.317 163 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 163 V C -0.564 175.579 176.094 0.081 0.000 1.065 163 V CA 2.237 64.590 62.300 0.088 0.000 1.049 163 V CB -2.345 29.466 31.823 -0.019 0.000 0.651 163 V HN 0.543 nan 8.190 nan 0.000 0.450 164 P HA -0.038 nan 4.420 nan 0.000 0.228 164 P C 1.439 178.771 177.300 0.053 0.000 1.151 164 P CA 0.929 64.053 63.100 0.041 0.000 0.770 164 P CB 0.102 31.817 31.700 0.026 0.000 0.786 165 V N -2.456 117.498 119.914 0.067 0.000 2.806 165 V HA 0.094 4.214 4.120 -0.000 0.000 0.239 165 V C 1.085 177.220 176.094 0.068 0.000 1.113 165 V CA 0.611 62.948 62.300 0.061 0.000 1.137 165 V CB -0.491 31.369 31.823 0.061 0.000 0.865 165 V HN -0.002 nan 8.190 nan 0.000 0.482 166 M N 1.818 121.478 119.600 0.100 0.000 2.303 166 M HA 0.141 4.621 4.480 -0.000 0.000 0.350 166 M C 0.937 177.300 176.300 0.105 0.000 1.518 166 M CA 0.423 55.785 55.300 0.104 0.000 1.070 166 M CB 0.314 33.019 32.600 0.176 0.000 1.910 166 M HN 0.125 nan 8.290 nan 0.000 0.458 167 K N 1.763 122.198 120.400 0.058 0.000 2.418 167 K HA 0.146 4.466 4.320 -0.000 0.000 0.195 167 K C 0.400 177.043 176.600 0.072 0.000 1.035 167 K CA 0.141 56.463 56.287 0.059 0.000 1.003 167 K CB -0.114 32.405 32.500 0.031 0.000 0.793 167 K HN 0.481 nan 8.250 nan 0.000 0.494 168 L N 0.581 121.840 121.223 0.059 0.000 2.418 168 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 168 L C -0.589 176.350 176.870 0.115 0.000 1.143 168 L CA -0.245 54.632 54.840 0.061 0.000 0.809 168 L CB 1.366 43.383 42.059 -0.070 0.000 1.124 168 L HN -0.180 nan 8.230 nan 0.000 0.456 169 V N 4.267 124.206 119.914 0.043 0.000 2.737 169 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 169 V C -1.132 174.937 176.094 -0.042 0.000 1.163 169 V CA -0.470 61.752 62.300 -0.130 0.000 0.925 169 V CB 2.008 33.549 31.823 -0.471 0.000 1.037 169 V HN 0.902 nan 8.190 nan 0.000 0.433 170 E N 5.012 125.236 120.200 0.040 0.000 2.167 170 E HA 0.461 4.811 4.350 -0.000 0.000 0.284 170 E C -0.806 175.739 176.600 -0.091 0.000 1.016 170 E CA -0.503 55.917 56.400 0.033 0.000 0.817 170 E CB 2.114 31.897 29.700 0.139 0.000 1.080 170 E HN 0.532 nan 8.360 nan 0.000 0.397 171 V N 5.645 125.533 119.914 -0.043 0.000 2.368 171 V HA 0.136 4.256 4.120 -0.000 0.000 0.266 171 V C -0.066 176.034 176.094 0.011 0.000 1.045 171 V CA -0.523 61.780 62.300 0.005 0.000 0.899 171 V CB 0.320 32.193 31.823 0.082 0.000 1.006 171 V HN 0.572 nan 8.190 nan 0.000 0.470 172 I N 5.216 125.721 120.570 -0.108 0.000 2.312 172 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 172 I C 0.156 176.258 176.117 -0.026 0.000 1.008 172 I CA -0.453 60.743 61.300 -0.173 0.000 1.226 172 I CB 1.147 38.882 38.000 -0.441 0.000 1.371 172 I HN 0.574 nan 8.210 nan 0.000 0.468 173 K N 5.090 125.469 120.400 -0.034 0.000 2.159 173 K HA 0.499 4.819 4.320 -0.000 0.000 0.266 173 K C 0.116 176.703 176.600 -0.022 0.000 0.975 173 K CA -0.382 55.889 56.287 -0.028 0.000 0.865 173 K CB 1.345 33.748 32.500 -0.161 0.000 1.087 173 K HN 0.794 nan 8.250 nan 0.000 0.446 174 T N 0.491 115.050 114.554 0.008 0.000 2.912 174 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 174 T C -1.953 172.737 174.700 -0.017 0.000 0.989 174 T CA -1.852 60.251 62.100 0.005 0.000 0.995 174 T CB 1.232 70.107 68.868 0.012 0.000 1.077 174 T HN 0.360 nan 8.240 nan 0.000 0.531 175 P HA 0.074 nan 4.420 nan 0.000 0.229 175 P C 0.924 178.210 177.300 -0.023 0.000 1.150 175 P CA 1.013 64.097 63.100 -0.027 0.000 0.765 175 P CB -0.084 31.602 31.700 -0.023 0.000 0.783 176 M N -3.500 116.090 119.600 -0.016 0.000 2.653 176 M HA 0.071 4.550 4.480 -0.000 0.000 0.259 176 M C 0.538 176.840 176.300 0.004 0.000 1.244 176 M CA 0.373 55.667 55.300 -0.010 0.000 1.163 176 M CB -0.426 32.166 32.600 -0.014 0.000 1.309 176 M HN -0.329 nan 8.290 nan 0.000 0.509 177 T N 2.661 117.225 114.554 0.017 0.000 2.923 177 T HA 0.044 4.394 4.350 -0.000 0.000 0.304 177 T C 0.550 175.266 174.700 0.026 0.000 1.044 177 T CA 0.000 62.124 62.100 0.040 0.000 1.141 177 T CB 0.161 69.063 68.868 0.057 0.000 1.023 177 T HN 0.429 nan 8.240 nan 0.000 0.533 178 S N 2.383 118.108 115.700 0.041 0.000 2.632 178 S HA 0.213 4.683 4.470 -0.000 0.000 0.271 178 S C 1.234 175.881 174.600 0.077 0.000 1.260 178 S CA -0.852 57.372 58.200 0.039 0.000 1.010 178 S CB 1.323 64.543 63.200 0.033 0.000 0.965 178 S HN 0.630 nan 8.310 nan 0.000 0.534 179 Q N 1.467 121.309 119.800 0.069 0.000 2.135 179 Q HA -0.146 4.193 4.340 -0.000 0.000 0.204 179 Q C 1.961 178.055 176.000 0.157 0.000 0.981 179 Q CA 2.075 57.952 55.803 0.124 0.000 0.856 179 Q CB -0.406 28.380 28.738 0.080 0.000 0.902 179 Q HN 0.877 nan 8.270 nan 0.000 0.425 180 K N -1.289 119.167 120.400 0.094 0.000 2.097 180 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 180 K C 1.775 178.419 176.600 0.072 0.000 1.049 180 K CA 1.659 57.989 56.287 0.071 0.000 0.933 180 K CB -0.120 32.407 32.500 0.046 0.000 0.717 180 K HN 0.240 nan 8.250 nan 0.000 0.442 181 T N 0.769 115.374 114.554 0.084 0.000 2.737 181 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 181 T C 1.323 176.087 174.700 0.107 0.000 1.038 181 T CA 1.208 63.351 62.100 0.071 0.000 1.144 181 T CB -0.354 68.552 68.868 0.063 0.000 0.866 181 T HN 0.272 nan 8.240 nan 0.000 0.434 182 F N 2.253 122.202 119.950 -0.000 0.000 2.046 182 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 182 F C 2.285 178.089 175.800 0.006 0.000 1.123 182 F CA 1.608 59.607 58.000 -0.002 0.000 1.199 182 F CB -0.532 38.464 39.000 -0.006 0.000 0.972 182 F HN 0.180 nan 8.300 nan 0.000 0.474 183 E N -0.602 119.542 120.200 -0.093 0.000 2.097 183 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 183 E C 2.414 178.920 176.600 -0.156 0.000 1.000 183 E CA 1.497 57.776 56.400 -0.203 0.000 0.804 183 E CB -0.488 29.200 29.700 -0.020 0.000 0.740 183 E HN 0.411 nan 8.360 nan 0.000 0.454 184 S N 0.399 116.063 115.700 -0.060 0.000 2.382 184 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 184 S C 1.953 176.551 174.600 -0.004 0.000 1.027 184 S CA 0.795 58.987 58.200 -0.013 0.000 0.991 184 S CB -0.092 63.114 63.200 0.010 0.000 0.823 184 S HN 0.171 nan 8.310 nan 0.000 0.469 185 L N 0.711 121.902 121.223 -0.052 0.000 2.156 185 L HA 0.003 4.342 4.340 -0.000 0.000 0.208 185 L C 2.442 179.268 176.870 -0.073 0.000 1.095 185 L CA 0.606 55.443 54.840 -0.005 0.000 0.770 185 L CB -0.480 41.567 42.059 -0.021 0.000 0.914 185 L HN 0.215 nan 8.230 nan 0.000 0.439 186 V N -0.119 119.622 119.914 -0.288 0.000 2.343 186 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 186 V C 2.063 178.064 176.094 -0.155 0.000 1.051 186 V CA 1.858 63.963 62.300 -0.325 0.000 1.036 186 V CB -0.436 31.069 31.823 -0.531 0.000 0.654 186 V HN 0.432 nan 8.190 nan 0.000 0.451 187 D N -0.628 119.721 120.400 -0.086 0.000 2.178 187 D HA -0.154 4.485 4.640 -0.000 0.000 0.202 187 D C 1.863 178.211 176.300 0.080 0.000 0.974 187 D CA 1.089 55.085 54.000 -0.006 0.000 0.841 187 D CB -0.241 40.571 40.800 0.021 0.000 0.953 187 D HN 0.460 nan 8.370 nan 0.000 0.478 188 F N 1.898 121.828 119.950 -0.034 0.000 2.146 188 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 188 F C 2.339 178.133 175.800 -0.011 0.000 1.096 188 F CA 1.050 59.051 58.000 0.003 0.000 1.275 188 F CB -0.337 38.651 39.000 -0.020 0.000 1.008 188 F HN -0.186 nan 8.300 nan 0.000 0.480 189 S N 0.722 116.337 115.700 -0.141 0.000 2.353 189 S HA -0.234 4.235 4.470 -0.000 0.000 0.222 189 S C 1.940 176.420 174.600 -0.199 0.000 1.035 189 S CA 1.764 59.819 58.200 -0.242 0.000 1.025 189 S CB -0.403 62.694 63.200 -0.172 0.000 0.902 189 S HN 0.401 nan 8.310 nan 0.000 0.440 190 K N 1.436 121.758 120.400 -0.131 0.000 2.097 190 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 190 K C 2.375 178.941 176.600 -0.057 0.000 1.049 190 K CA 1.172 57.408 56.287 -0.085 0.000 0.933 190 K CB -0.353 32.106 32.500 -0.069 0.000 0.717 190 K HN 0.349 nan 8.250 nan 0.000 0.442 191 A N 1.334 124.128 122.820 -0.043 0.000 2.019 191 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 191 A C 1.959 179.550 177.584 0.013 0.000 1.164 191 A CA 1.178 53.236 52.037 0.036 0.000 0.644 191 A CB -0.513 18.603 19.000 0.193 0.000 0.805 191 A HN 0.188 nan 8.150 nan 0.000 0.449 192 L N -1.347 119.769 121.223 -0.179 0.000 2.552 192 L HA 0.126 4.466 4.340 -0.000 0.000 0.227 192 L C 1.667 178.501 176.870 -0.061 0.000 1.146 192 L CA 0.558 55.288 54.840 -0.183 0.000 0.858 192 L CB -0.294 41.545 42.059 -0.366 0.000 0.969 192 L HN 0.599 nan 8.230 nan 0.000 0.451 193 G N -0.122 108.654 108.800 -0.040 0.000 2.136 193 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 193 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 193 G C 0.205 175.108 174.900 0.006 0.000 0.989 193 G CA -0.076 45.022 45.100 -0.005 0.000 0.682 193 G HN 0.171 nan 8.290 nan 0.000 0.522 194 K N -0.438 119.951 120.400 -0.018 0.000 2.210 194 K HA 0.616 4.936 4.320 -0.000 0.000 0.236 194 K C -0.636 175.980 176.600 0.026 0.000 1.016 194 K CA -0.987 55.306 56.287 0.011 0.000 0.913 194 K CB 1.107 33.595 32.500 -0.021 0.000 1.141 194 K HN 0.293 nan 8.250 nan 0.000 0.462 195 H N 2.109 121.152 119.070 -0.045 0.000 2.685 195 H HA 0.279 4.835 4.556 -0.000 0.000 0.307 195 H C -2.323 172.975 175.328 -0.049 0.000 1.017 195 H CA -1.721 54.301 56.048 -0.042 0.000 1.237 195 H CB 0.904 30.647 29.762 -0.031 0.000 1.409 195 H HN 0.204 nan 8.280 nan 0.000 0.488 196 P HA 0.123 nan 4.420 nan 0.000 0.279 196 P C -0.868 176.366 177.300 -0.110 0.000 1.239 196 P CA -0.361 62.643 63.100 -0.160 0.000 0.789 196 P CB 2.031 33.612 31.700 -0.197 0.000 0.933 197 V N -0.773 119.139 119.914 -0.002 0.000 3.001 197 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 197 V C -0.323 175.823 176.094 0.088 0.000 1.099 197 V CA -1.010 61.324 62.300 0.057 0.000 0.989 197 V CB 1.624 33.500 31.823 0.090 0.000 1.040 197 V HN 0.622 nan 8.190 nan 0.000 0.434 198 S N 0.975 116.744 115.700 0.115 0.000 2.501 198 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 198 S C -0.772 173.858 174.600 0.048 0.000 1.096 198 S CA -0.242 58.031 58.200 0.122 0.000 1.063 198 S CB 1.156 64.451 63.200 0.157 0.000 1.042 198 S HN 1.602 nan 8.310 nan 0.000 0.494 199 C N 4.559 123.862 119.300 0.006 0.000 3.082 199 C HA 0.551 5.011 4.460 -0.000 0.000 0.324 199 C C -0.488 174.494 174.990 -0.014 0.000 1.210 199 C CA -0.772 58.254 59.018 0.012 0.000 1.366 199 C CB 0.994 28.772 27.740 0.063 0.000 1.756 199 C HN 1.097 nan 8.230 nan 0.000 0.485 200 K N 1.564 121.973 120.400 0.015 0.000 2.187 200 K HA 0.119 4.439 4.320 -0.000 0.000 0.247 200 K C -0.090 176.561 176.600 0.086 0.000 1.019 200 K CA 0.227 56.524 56.287 0.016 0.000 0.893 200 K CB 0.308 32.818 32.500 0.016 0.000 1.025 200 K HN 0.694 nan 8.250 nan 0.000 0.500 201 D N 1.677 122.129 120.400 0.086 0.000 2.688 201 D HA 0.005 4.645 4.640 -0.000 0.000 0.228 201 D C -0.889 175.509 176.300 0.164 0.000 1.116 201 D CA -0.174 53.933 54.000 0.178 0.000 1.023 201 D CB -0.312 40.558 40.800 0.118 0.000 1.100 201 D HN 0.434 nan 8.370 nan 0.000 0.487 202 T N -0.292 114.376 114.554 0.191 0.000 2.912 202 T HA 0.586 4.935 4.350 -0.000 0.000 0.288 202 T C -2.614 172.071 174.700 -0.026 0.000 1.030 202 T CA -2.145 59.989 62.100 0.058 0.000 1.020 202 T CB 1.798 70.679 68.868 0.022 0.000 1.056 202 T HN 0.012 nan 8.240 nan 0.000 0.480 203 P HA 0.184 nan 4.420 nan 0.000 0.261 203 P C 1.094 178.192 177.300 -0.337 0.000 1.183 203 P CA 0.999 63.944 63.100 -0.257 0.000 0.761 203 P CB 0.239 31.727 31.700 -0.354 0.000 0.785 204 G N 2.763 111.388 108.800 -0.292 0.000 2.234 204 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 204 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 204 G C 0.431 175.268 174.900 -0.105 0.000 0.987 204 G CA 0.208 45.256 45.100 -0.087 0.000 0.625 204 G HN 0.408 nan 8.290 nan 0.000 0.532 205 F N -1.516 118.458 119.950 0.040 0.000 2.512 205 F HA -0.325 4.201 4.527 -0.000 0.000 0.290 205 F C 2.299 178.144 175.800 0.074 0.000 1.459 205 F CA 1.640 59.668 58.000 0.047 0.000 1.366 205 F CB -1.748 37.286 39.000 0.056 0.000 3.242 205 F HN 0.203 nan 8.300 nan 0.000 0.190 206 I N -1.432 119.362 120.570 0.373 0.000 2.834 206 I HA -0.063 4.107 4.170 -0.000 0.000 0.239 206 I C 1.973 178.224 176.117 0.224 0.000 1.073 206 I CA 0.795 62.231 61.300 0.227 0.000 1.459 206 I CB -0.641 37.465 38.000 0.178 0.000 1.288 206 I HN 0.312 nan 8.210 nan 0.000 0.455 207 V N 1.979 122.065 119.914 0.287 0.000 2.220 207 V HA -0.333 3.786 4.120 -0.000 0.000 0.250 207 V C 2.175 178.446 176.094 0.296 0.000 1.056 207 V CA 2.317 64.760 62.300 0.240 0.000 1.016 207 V CB -0.991 30.956 31.823 0.208 0.000 0.639 207 V HN 0.450 nan 8.190 nan 0.000 0.446 208 N N -0.143 118.810 118.700 0.422 0.000 2.223 208 N HA -0.173 4.566 4.740 -0.000 0.000 0.185 208 N C 1.937 177.683 175.510 0.393 0.000 1.016 208 N CA 1.294 54.590 53.050 0.410 0.000 0.863 208 N CB -0.548 38.199 38.487 0.432 0.000 0.983 208 N HN 0.365 nan 8.380 nan 0.000 0.429 209 R N 1.087 121.736 120.500 0.249 0.000 2.152 209 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 209 R C 1.756 178.110 176.300 0.090 0.000 1.117 209 R CA 1.042 57.179 56.100 0.061 0.000 0.981 209 R CB -0.279 30.009 30.300 -0.019 0.000 0.870 209 R HN 0.260 nan 8.270 nan 0.000 0.451 210 L N -1.054 120.252 121.223 0.137 0.000 2.425 210 L HA 0.137 4.477 4.340 -0.000 0.000 0.215 210 L C 1.783 178.760 176.870 0.179 0.000 1.065 210 L CA -0.049 54.862 54.840 0.118 0.000 0.842 210 L CB -0.299 41.803 42.059 0.072 0.000 1.033 210 L HN 0.157 nan 8.230 nan 0.000 0.474 211 L N -0.113 121.238 121.223 0.213 0.000 2.022 211 L HA -0.055 4.284 4.340 -0.000 0.000 0.204 211 L C 2.377 179.432 176.870 0.309 0.000 1.076 211 L CA 1.658 56.660 54.840 0.269 0.000 0.749 211 L CB -0.406 41.783 42.059 0.217 0.000 0.903 211 L HN -0.122 nan 8.230 nan 0.000 0.439 212 V N 0.703 120.796 119.914 0.298 0.000 2.282 212 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 212 V C -0.100 176.149 176.094 0.260 0.000 1.057 212 V CA 2.511 64.971 62.300 0.266 0.000 1.032 212 V CB -1.986 30.030 31.823 0.322 0.000 0.645 212 V HN 0.378 nan 8.190 nan 0.000 0.447 213 P HA -0.191 nan 4.420 nan 0.000 0.218 213 P C 1.603 179.011 177.300 0.179 0.000 1.148 213 P CA 1.455 64.708 63.100 0.255 0.000 0.822 213 P CB -0.145 31.680 31.700 0.209 0.000 0.784 214 Y N 0.686 121.044 120.300 0.096 0.000 2.145 214 Y HA -0.162 4.387 4.550 -0.000 0.000 0.286 214 Y C 1.884 177.800 175.900 0.027 0.000 1.145 214 Y CA 1.345 59.482 58.100 0.062 0.000 1.148 214 Y CB -1.345 37.159 38.460 0.073 0.000 0.981 214 Y HN -0.205 nan 8.280 nan 0.000 0.507 215 L N -0.431 120.493 121.223 -0.498 0.000 2.042 215 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 215 L C 2.537 179.202 176.870 -0.342 0.000 1.076 215 L CA 1.367 55.844 54.840 -0.604 0.000 0.749 215 L CB -0.669 41.216 42.059 -0.290 0.000 0.893 215 L HN 0.305 nan 8.230 nan 0.000 0.432 216 M N -0.635 118.894 119.600 -0.118 0.000 2.086 216 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 216 M C 2.268 178.545 176.300 -0.039 0.000 1.067 216 M CA 1.585 56.869 55.300 -0.027 0.000 1.116 216 M CB -1.092 31.545 32.600 0.062 0.000 1.348 216 M HN 0.202 nan 8.290 nan 0.000 0.407 217 E N 0.320 120.499 120.200 -0.035 0.000 2.118 217 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 217 E C 2.100 178.682 176.600 -0.030 0.000 0.992 217 E CA 1.498 57.900 56.400 0.002 0.000 0.804 217 E CB -0.353 29.383 29.700 0.060 0.000 0.741 217 E HN 0.505 nan 8.360 nan 0.000 0.458 218 A N 1.249 123.961 122.820 -0.180 0.000 1.877 218 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 218 A C 2.345 179.896 177.584 -0.055 0.000 1.186 218 A CA 1.292 53.187 52.037 -0.236 0.000 0.620 218 A CB -0.689 17.915 19.000 -0.659 0.000 0.822 218 A HN 0.187 nan 8.150 nan 0.000 0.443 219 I N -0.778 119.739 120.570 -0.087 0.000 2.163 219 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 219 I C 2.779 179.056 176.117 0.268 0.000 1.085 219 I CA 1.593 63.031 61.300 0.231 0.000 1.347 219 I CB -0.418 37.700 38.000 0.197 0.000 1.044 219 I HN 0.305 nan 8.210 nan 0.000 0.408 220 R N 0.552 121.134 120.500 0.136 0.000 2.081 220 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 220 R C 2.401 178.762 176.300 0.101 0.000 1.131 220 R CA 1.273 57.433 56.100 0.100 0.000 0.960 220 R CB -0.542 29.794 30.300 0.061 0.000 0.856 220 R HN 0.375 nan 8.270 nan 0.000 0.436 221 L N 0.265 121.563 121.223 0.124 0.000 2.046 221 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 221 L C 2.453 179.423 176.870 0.166 0.000 1.077 221 L CA 1.414 56.328 54.840 0.123 0.000 0.747 221 L CB -0.337 41.797 42.059 0.125 0.000 0.896 221 L HN 0.140 nan 8.230 nan 0.000 0.432 222 Y N 1.005 121.375 120.300 0.116 0.000 2.114 222 Y HA -0.258 4.291 4.550 -0.000 0.000 0.284 222 Y C 2.355 178.278 175.900 0.037 0.000 1.143 222 Y CA 2.028 60.174 58.100 0.077 0.000 1.135 222 Y CB -0.439 38.077 38.460 0.093 0.000 0.980 222 Y HN 0.297 nan 8.280 nan 0.000 0.499 223 E N -0.015 120.068 120.200 -0.195 0.000 2.110 223 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 223 E C 2.276 178.771 176.600 -0.176 0.000 0.988 223 E CA 1.132 57.360 56.400 -0.287 0.000 0.804 223 E CB -0.256 29.397 29.700 -0.078 0.000 0.745 223 E HN 0.388 nan 8.360 nan 0.000 0.458 224 R N -0.079 120.378 120.500 -0.072 0.000 2.285 224 R HA -0.090 4.249 4.340 -0.000 0.000 0.213 224 R C 1.056 177.326 176.300 -0.051 0.000 1.068 224 R CA 0.872 56.948 56.100 -0.039 0.000 1.004 224 R CB -0.105 30.197 30.300 0.003 0.000 0.873 224 R HN 0.297 nan 8.270 nan 0.000 0.467 225 G N 0.257 109.005 108.800 -0.085 0.000 2.143 225 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 225 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 225 G C 0.164 175.066 174.900 0.004 0.000 0.991 225 G CA 0.482 45.543 45.100 -0.066 0.000 0.689 225 G HN 0.433 nan 8.290 nan 0.000 0.522 226 D N 0.189 120.609 120.400 0.034 0.000 2.269 226 D HA 0.388 5.027 4.640 -0.000 0.000 0.208 226 D C 1.405 177.746 176.300 0.068 0.000 0.963 226 D CA 1.748 55.776 54.000 0.048 0.000 0.864 226 D CB 0.227 41.058 40.800 0.052 0.000 0.936 226 D HN 1.279 nan 8.370 nan 0.000 0.505 227 A N -0.201 122.682 122.820 0.105 0.000 2.597 227 A HA 0.483 4.803 4.320 -0.000 0.000 0.292 227 A C -0.354 177.336 177.584 0.176 0.000 1.057 227 A CA -0.574 51.532 52.037 0.116 0.000 0.674 227 A CB 0.879 19.943 19.000 0.107 0.000 1.278 227 A HN 0.010 nan 8.150 nan 0.000 0.416 228 S N 0.400 116.176 115.700 0.126 0.000 2.614 228 S HA 0.346 4.816 4.470 -0.000 0.000 0.265 228 S C 0.776 175.358 174.600 -0.031 0.000 1.303 228 S CA 0.218 58.477 58.200 0.098 0.000 1.000 228 S CB 0.860 64.092 63.200 0.054 0.000 0.935 228 S HN 0.706 nan 8.310 nan 0.000 0.551 229 K N 0.684 120.861 120.400 -0.370 0.000 2.057 229 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 229 K C 2.019 178.607 176.600 -0.020 0.000 1.049 229 K CA 1.720 57.638 56.287 -0.615 0.000 0.931 229 K CB -0.267 31.407 32.500 -1.376 0.000 0.714 229 K HN 0.620 nan 8.250 nan 0.000 0.440 230 E N 1.096 121.316 120.200 0.033 0.000 2.058 230 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 230 E C 1.638 178.286 176.600 0.080 0.000 0.997 230 E CA 1.502 57.959 56.400 0.094 0.000 0.801 230 E CB -0.217 29.513 29.700 0.050 0.000 0.746 230 E HN 0.230 nan 8.360 nan 0.000 0.450 231 D N -0.130 120.308 120.400 0.064 0.000 2.144 231 D HA -0.066 4.573 4.640 -0.000 0.000 0.200 231 D C 1.997 178.349 176.300 0.086 0.000 0.978 231 D CA 0.634 54.672 54.000 0.063 0.000 0.833 231 D CB -0.163 40.670 40.800 0.054 0.000 0.961 231 D HN 0.186 nan 8.370 nan 0.000 0.470 232 I N 1.215 121.861 120.570 0.128 0.000 2.208 232 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 232 I C 1.788 177.993 176.117 0.146 0.000 1.097 232 I CA 1.097 62.492 61.300 0.159 0.000 1.363 232 I CB -0.159 38.007 38.000 0.276 0.000 1.051 232 I HN -0.095 nan 8.210 nan 0.000 0.413 233 D N 0.431 120.945 120.400 0.190 0.000 2.117 233 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 233 D C 2.218 178.573 176.300 0.093 0.000 0.982 233 D CA 1.578 55.676 54.000 0.162 0.000 0.828 233 D CB -0.406 40.518 40.800 0.207 0.000 0.967 233 D HN 0.274 nan 8.370 nan 0.000 0.464 234 T N 1.062 115.658 114.554 0.071 0.000 2.708 234 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 234 T C 2.059 176.770 174.700 0.018 0.000 1.037 234 T CA 1.610 63.731 62.100 0.036 0.000 1.146 234 T CB -0.334 68.550 68.868 0.027 0.000 0.865 234 T HN 0.196 nan 8.240 nan 0.000 0.435 235 A N 1.933 124.767 122.820 0.023 0.000 1.883 235 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 235 A C 2.264 179.818 177.584 -0.049 0.000 1.186 235 A CA 1.653 53.688 52.037 -0.003 0.000 0.624 235 A CB -0.554 18.455 19.000 0.016 0.000 0.822 235 A HN 0.332 nan 8.150 nan 0.000 0.444 236 M N -0.607 118.967 119.600 -0.043 0.000 2.349 236 M HA 0.005 4.484 4.480 -0.000 0.000 0.266 236 M C 1.826 178.013 176.300 -0.188 0.000 1.076 236 M CA 1.217 56.414 55.300 -0.171 0.000 1.126 236 M CB -1.076 31.486 32.600 -0.064 0.000 1.392 236 M HN 0.405 nan 8.290 nan 0.000 0.440 237 K N 0.270 120.649 120.400 -0.035 0.000 2.031 237 K HA 0.036 4.355 4.320 -0.000 0.000 0.205 237 K C 2.077 178.660 176.600 -0.029 0.000 1.049 237 K CA 0.963 57.254 56.287 0.006 0.000 0.939 237 K CB -0.025 32.499 32.500 0.039 0.000 0.717 237 K HN 0.265 nan 8.250 nan 0.000 0.438 238 L N -0.473 120.730 121.223 -0.033 0.000 2.127 238 L HA 0.008 4.348 4.340 -0.000 0.000 0.203 238 L C 2.460 179.295 176.870 -0.057 0.000 1.080 238 L CA 1.144 55.964 54.840 -0.033 0.000 0.768 238 L CB -0.522 41.525 42.059 -0.020 0.000 0.924 238 L HN 0.308 nan 8.230 nan 0.000 0.444 239 G N -0.646 108.104 108.800 -0.083 0.000 2.464 239 G HA2 0.024 3.984 3.960 -0.000 0.000 0.217 239 G HA3 0.024 3.984 3.960 -0.000 0.000 0.217 239 G C 1.377 176.184 174.900 -0.155 0.000 1.138 239 G CA 0.752 45.793 45.100 -0.099 0.000 0.793 239 G HN 0.422 nan 8.290 nan 0.000 0.539 240 A N -1.071 121.595 122.820 -0.258 0.000 2.419 240 A HA 0.529 4.849 4.320 -0.000 0.000 0.233 240 A C 1.762 179.208 177.584 -0.229 0.000 1.217 240 A CA 1.102 52.912 52.037 -0.378 0.000 0.944 240 A CB 0.062 18.531 19.000 -0.885 0.000 1.025 240 A HN 1.474 nan 8.150 nan 0.000 0.524 241 G N -1.033 107.699 108.800 -0.113 0.000 2.143 241 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.248 241 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.248 241 G C -0.135 174.875 174.900 0.182 0.000 0.991 241 G CA 0.319 45.435 45.100 0.028 0.000 0.689 241 G HN 0.352 nan 8.290 nan 0.000 0.522 242 Y N -0.357 119.931 120.300 -0.019 0.000 2.411 242 Y HA 0.327 4.876 4.550 -0.000 0.000 0.333 242 Y C -0.492 175.402 175.900 -0.010 0.000 1.186 242 Y CA -2.015 56.077 58.100 -0.015 0.000 1.381 242 Y CB 0.356 38.819 38.460 0.005 0.000 1.273 242 Y HN -0.025 nan 8.280 nan 0.000 0.546 243 P HA -0.101 nan 4.420 nan 0.000 0.216 243 P C -0.115 177.211 177.300 0.043 0.000 1.150 243 P CA 1.745 64.869 63.100 0.039 0.000 0.837 243 P CB 0.357 32.043 31.700 -0.024 0.000 0.786 244 M N -1.512 118.133 119.600 0.075 0.000 2.457 244 M HA 0.423 4.903 4.480 -0.000 0.000 0.300 244 M C 0.375 176.776 176.300 0.168 0.000 1.141 244 M CA -0.850 54.501 55.300 0.084 0.000 0.901 244 M CB 2.559 35.173 32.600 0.022 0.000 1.687 244 M HN -0.198 nan 8.290 nan 0.000 0.449 245 G N 1.888 110.782 108.800 0.157 0.000 2.636 245 G HA2 0.263 4.222 3.960 -0.000 0.000 0.246 245 G HA3 0.263 4.222 3.960 -0.000 0.000 0.246 245 G C -1.725 173.258 174.900 0.138 0.000 1.216 245 G CA -0.967 44.239 45.100 0.175 0.000 0.854 245 G HN 0.479 nan 8.290 nan 0.000 0.572 246 P HA -0.152 nan 4.420 nan 0.000 0.216 246 P C 1.375 178.456 177.300 -0.364 0.000 1.150 246 P CA 1.301 64.245 63.100 -0.260 0.000 0.837 246 P CB 0.055 31.396 31.700 -0.599 0.000 0.786 247 F N 1.015 120.918 119.950 -0.078 0.000 2.206 247 F HA -0.053 4.473 4.527 -0.000 0.000 0.298 247 F C 2.523 178.444 175.800 0.201 0.000 1.090 247 F CA 1.150 59.060 58.000 -0.150 0.000 1.323 247 F CB -1.182 37.584 39.000 -0.391 0.000 1.028 247 F HN -0.038 nan 8.300 nan 0.000 0.492 248 E N 0.035 120.506 120.200 0.452 0.000 2.077 248 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 248 E C 2.099 178.902 176.600 0.339 0.000 0.989 248 E CA 1.254 57.920 56.400 0.443 0.000 0.800 248 E CB -0.484 29.384 29.700 0.279 0.000 0.746 248 E HN 0.259 nan 8.360 nan 0.000 0.452 249 L N 1.107 122.464 121.223 0.223 0.000 2.093 249 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 249 L C 2.016 179.039 176.870 0.255 0.000 1.085 249 L CA 1.329 56.297 54.840 0.213 0.000 0.755 249 L CB -0.257 41.880 42.059 0.130 0.000 0.904 249 L HN 0.111 nan 8.230 nan 0.000 0.435 250 L N -0.680 120.665 121.223 0.204 0.000 1.970 250 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 250 L C 2.216 179.263 176.870 0.295 0.000 1.071 250 L CA 1.624 56.605 54.840 0.235 0.000 0.751 250 L CB -0.768 41.466 42.059 0.291 0.000 0.889 250 L HN 0.246 nan 8.230 nan 0.000 0.432 251 D N -1.261 119.373 120.400 0.390 0.000 2.221 251 D HA -0.246 4.394 4.640 -0.000 0.000 0.204 251 D C 1.812 178.226 176.300 0.189 0.000 0.982 251 D CA 1.199 55.394 54.000 0.324 0.000 0.857 251 D CB -0.128 40.964 40.800 0.485 0.000 0.934 251 D HN 0.347 nan 8.370 nan 0.000 0.475 252 Y N 0.919 121.285 120.300 0.109 0.000 2.220 252 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 252 Y C 2.063 177.991 175.900 0.047 0.000 1.129 252 Y CA 1.101 59.231 58.100 0.050 0.000 1.161 252 Y CB -0.014 38.490 38.460 0.073 0.000 0.997 252 Y HN -0.055 nan 8.280 nan 0.000 0.522 253 V N -1.824 118.145 119.914 0.091 0.000 3.541 253 V HA 0.467 4.587 4.120 -0.000 0.000 0.267 253 V C 0.732 176.809 176.094 -0.029 0.000 1.213 253 V CA 0.505 62.808 62.300 0.005 0.000 1.149 253 V CB -0.806 31.097 31.823 0.133 0.000 0.822 253 V HN 0.634 nan 8.190 nan 0.000 0.462 254 G N 0.181 108.980 108.800 -0.002 0.000 3.421 254 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 254 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 254 G C -0.262 174.634 174.900 -0.008 0.000 1.056 254 G CA -0.134 44.955 45.100 -0.019 0.000 0.891 254 G HN 0.298 nan 8.290 nan 0.000 0.514 255 L N 1.492 122.728 121.223 0.021 0.000 2.093 255 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 255 L C 2.881 179.689 176.870 -0.102 0.000 1.085 255 L CA 1.865 56.714 54.840 0.014 0.000 0.755 255 L CB -0.399 41.679 42.059 0.032 0.000 0.904 255 L HN 0.844 nan 8.230 nan 0.000 0.435 256 D N -0.804 119.404 120.400 -0.320 0.000 2.117 256 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 256 D C 1.808 177.955 176.300 -0.255 0.000 0.982 256 D CA 1.863 55.566 54.000 -0.495 0.000 0.828 256 D CB -0.664 39.398 40.800 -1.230 0.000 0.967 256 D HN 0.185 nan 8.370 nan 0.000 0.464 257 T N 0.495 114.920 114.554 -0.216 0.000 2.720 257 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 257 T C 2.066 176.742 174.700 -0.039 0.000 1.037 257 T CA 2.227 64.263 62.100 -0.107 0.000 1.144 257 T CB -0.640 68.175 68.868 -0.089 0.000 0.864 257 T HN 0.276 nan 8.240 nan 0.000 0.444 258 T N 1.667 116.193 114.554 -0.046 0.000 2.643 258 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 258 T C 1.972 176.624 174.700 -0.081 0.000 1.045 258 T CA 1.267 63.339 62.100 -0.048 0.000 1.155 258 T CB -0.235 68.639 68.868 0.010 0.000 0.863 258 T HN 0.381 nan 8.240 nan 0.000 0.420 259 K N 0.010 120.382 120.400 -0.046 0.000 2.074 259 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 259 K C 2.123 178.682 176.600 -0.069 0.000 1.048 259 K CA 1.464 57.725 56.287 -0.045 0.000 0.926 259 K CB -0.375 32.113 32.500 -0.021 0.000 0.713 259 K HN 0.281 nan 8.250 nan 0.000 0.444 260 F N 1.761 121.599 119.950 -0.186 0.000 2.095 260 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 260 F C 1.914 177.551 175.800 -0.271 0.000 1.104 260 F CA 1.522 59.406 58.000 -0.192 0.000 1.232 260 F CB -0.227 38.664 39.000 -0.182 0.000 0.987 260 F HN -0.012 nan 8.300 nan 0.000 0.475 261 I N -0.693 119.675 120.570 -0.336 0.000 2.179 261 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 261 I C 2.205 177.691 176.117 -1.052 0.000 1.088 261 I CA 1.305 62.175 61.300 -0.716 0.000 1.357 261 I CB -0.611 36.973 38.000 -0.692 0.000 1.051 261 I HN -0.015 nan 8.210 nan 0.000 0.409 262 V N 0.478 119.976 119.914 -0.693 0.000 2.515 262 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 262 V C 2.013 177.969 176.094 -0.231 0.000 1.058 262 V CA 1.697 63.737 62.300 -0.433 0.000 1.064 262 V CB -0.692 31.051 31.823 -0.135 0.000 0.675 262 V HN 0.400 nan 8.190 nan 0.000 0.461 263 D N 0.926 121.174 120.400 -0.254 0.000 2.117 263 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 263 D C 2.226 178.419 176.300 -0.178 0.000 0.987 263 D CA 1.712 55.627 54.000 -0.142 0.000 0.829 263 D CB -0.402 40.295 40.800 -0.171 0.000 0.961 263 D HN 0.490 nan 8.370 nan 0.000 0.460 264 G N 0.367 108.931 108.800 -0.394 0.000 2.418 264 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 264 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 264 G C 1.308 176.149 174.900 -0.098 0.000 1.158 264 G CA 0.365 45.274 45.100 -0.318 0.000 0.771 264 G HN 0.211 nan 8.290 nan 0.000 0.545 265 W N 0.197 121.309 121.300 -0.313 0.000 2.388 265 W HA 0.050 4.710 4.660 -0.000 0.000 0.294 265 W C 2.226 178.526 176.519 -0.366 0.000 1.212 265 W CA 0.724 57.768 57.345 -0.502 0.000 1.271 265 W CB -1.333 27.530 29.460 -0.994 0.000 1.126 265 W HN 0.439 nan 8.180 nan 0.000 0.535 266 H N 0.414 119.470 119.070 -0.022 0.000 2.357 266 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 266 H C 2.079 177.433 175.328 0.043 0.000 1.082 266 H CA 2.414 58.517 56.048 0.092 0.000 1.342 266 H CB -0.315 29.500 29.762 0.089 0.000 1.389 266 H HN 0.196 nan 8.280 nan 0.000 0.511 267 E N -0.538 119.603 120.200 -0.098 0.000 2.077 267 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 267 E C 1.555 178.083 176.600 -0.121 0.000 0.989 267 E CA 1.307 57.615 56.400 -0.154 0.000 0.800 267 E CB 0.068 29.713 29.700 -0.090 0.000 0.746 267 E HN 0.410 nan 8.360 nan 0.000 0.452 268 M N 0.401 119.961 119.600 -0.067 0.000 2.557 268 M HA 0.014 4.494 4.480 -0.000 0.000 0.259 268 M C 0.224 176.506 176.300 -0.030 0.000 1.086 268 M CA 0.855 56.130 55.300 -0.042 0.000 1.096 268 M CB -0.160 32.426 32.600 -0.023 0.000 1.424 268 M HN -0.047 nan 8.290 nan 0.000 0.488 269 D N -0.296 120.093 120.400 -0.019 0.000 2.584 269 D HA 0.399 5.039 4.640 -0.000 0.000 0.238 269 D C 0.462 176.778 176.300 0.026 0.000 1.302 269 D CA 0.093 54.112 54.000 0.031 0.000 0.884 269 D CB 0.553 41.424 40.800 0.117 0.000 1.456 269 D HN 0.024 nan 8.370 nan 0.000 0.528 270 A N 2.281 125.035 122.820 -0.110 0.000 1.930 270 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 270 A C 1.690 179.308 177.584 0.057 0.000 1.175 270 A CA 1.092 53.021 52.037 -0.180 0.000 0.627 270 A CB -0.184 18.676 19.000 -0.234 0.000 0.815 270 A HN 0.524 nan 8.150 nan 0.000 0.443 271 E N 0.241 120.464 120.200 0.037 0.000 2.333 271 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 271 E C 0.342 176.979 176.600 0.061 0.000 1.007 271 E CA 0.095 56.525 56.400 0.049 0.000 0.845 271 E CB -0.172 29.542 29.700 0.024 0.000 0.766 271 E HN 0.477 nan 8.360 nan 0.000 0.507 272 N N 1.638 120.388 118.700 0.083 0.000 2.405 272 N HA -0.006 4.733 4.740 -0.000 0.000 0.260 272 N C -1.596 173.935 175.510 0.035 0.000 1.152 272 N CA -1.493 51.581 53.050 0.041 0.000 0.948 272 N CB 1.077 39.589 38.487 0.041 0.000 1.111 272 N HN -0.076 nan 8.380 nan 0.000 0.485 273 P HA -0.127 nan 4.420 nan 0.000 0.221 273 P C 1.330 178.603 177.300 -0.044 0.000 1.145 273 P CA 0.858 63.957 63.100 -0.003 0.000 0.795 273 P CB 0.429 32.125 31.700 -0.006 0.000 0.775 274 L N -0.957 120.173 121.223 -0.156 0.000 2.456 274 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 274 L C 1.876 178.639 176.870 -0.178 0.000 1.148 274 L CA 0.970 55.680 54.840 -0.218 0.000 0.825 274 L CB -0.865 40.983 42.059 -0.352 0.000 0.937 274 L HN 0.132 nan 8.230 nan 0.000 0.450 275 H N -1.509 117.646 119.070 0.141 0.000 2.592 275 H HA 0.226 4.781 4.556 -0.000 0.000 0.279 275 H C 0.315 175.645 175.328 0.004 0.000 1.089 275 H CA -0.346 55.807 56.048 0.174 0.000 1.150 275 H CB 0.258 30.204 29.762 0.307 0.000 1.575 275 H HN 0.191 nan 8.280 nan 0.000 0.547 276 Q N 3.010 122.825 119.800 0.025 0.000 2.300 276 Q HA 0.080 4.420 4.340 -0.000 0.000 0.280 276 Q C -1.892 174.019 176.000 -0.148 0.000 1.033 276 Q CA -1.270 54.446 55.803 -0.145 0.000 0.903 276 Q CB 0.710 29.422 28.738 -0.044 0.000 1.195 276 Q HN 0.317 nan 8.270 nan 0.000 0.386 277 P HA -0.034 nan 4.420 nan 0.000 0.269 277 P C -0.510 176.767 177.300 -0.039 0.000 1.217 277 P CA -0.087 62.936 63.100 -0.129 0.000 0.783 277 P CB 0.762 32.375 31.700 -0.146 0.000 0.898 278 S N 1.476 117.181 115.700 0.008 0.000 2.530 278 S HA 0.416 4.886 4.470 -0.000 0.000 0.322 278 S C -1.821 172.812 174.600 0.055 0.000 1.085 278 S CA -1.923 56.309 58.200 0.053 0.000 1.096 278 S CB 0.883 64.150 63.200 0.111 0.000 0.988 278 S HN 0.135 nan 8.310 nan 0.000 0.466 279 P HA -0.061 nan 4.420 nan 0.000 0.216 279 P C 1.224 178.555 177.300 0.053 0.000 1.150 279 P CA 1.015 64.136 63.100 0.036 0.000 0.837 279 P CB 0.190 31.903 31.700 0.021 0.000 0.786 280 S N -0.854 114.903 115.700 0.095 0.000 2.387 280 S HA -0.083 4.386 4.470 -0.000 0.000 0.226 280 S C 1.719 176.381 174.600 0.103 0.000 1.026 280 S CA 0.697 58.978 58.200 0.134 0.000 0.972 280 S CB -0.998 62.367 63.200 0.275 0.000 0.814 280 S HN 0.056 nan 8.310 nan 0.000 0.477 281 L N 2.916 124.226 121.223 0.145 0.000 2.027 281 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 281 L C 1.657 178.544 176.870 0.028 0.000 1.074 281 L CA 1.698 56.592 54.840 0.090 0.000 0.745 281 L CB -0.966 41.185 42.059 0.153 0.000 0.898 281 L HN 0.123 nan 8.230 nan 0.000 0.433 282 N N 0.072 118.795 118.700 0.038 0.000 2.149 282 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 282 N C 1.827 177.353 175.510 0.027 0.000 1.019 282 N CA 1.453 54.520 53.050 0.029 0.000 0.857 282 N CB -0.278 38.224 38.487 0.025 0.000 0.997 282 N HN 0.442 nan 8.380 nan 0.000 0.426 283 K N 0.975 121.386 120.400 0.018 0.000 2.025 283 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 283 K C 2.073 178.671 176.600 -0.004 0.000 1.049 283 K CA 0.690 56.982 56.287 0.009 0.000 0.933 283 K CB -0.090 32.414 32.500 0.007 0.000 0.714 283 K HN 0.059 nan 8.250 nan 0.000 0.438 284 L N 0.529 121.730 121.223 -0.037 0.000 2.046 284 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 284 L C 2.311 179.199 176.870 0.030 0.000 1.077 284 L CA 0.830 55.630 54.840 -0.066 0.000 0.747 284 L CB -0.283 41.646 42.059 -0.217 0.000 0.896 284 L HN 0.055 nan 8.230 nan 0.000 0.432 285 V N -0.132 119.832 119.914 0.084 0.000 2.427 285 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 285 V C 2.658 178.889 176.094 0.228 0.000 1.051 285 V CA 1.652 64.099 62.300 0.245 0.000 1.048 285 V CB -0.775 31.124 31.823 0.126 0.000 0.666 285 V HN 0.470 nan 8.190 nan 0.000 0.456 286 A N -0.454 122.427 122.820 0.103 0.000 2.015 286 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 286 A C 1.977 179.578 177.584 0.029 0.000 1.163 286 A CA 1.264 53.342 52.037 0.068 0.000 0.646 286 A CB -0.326 18.698 19.000 0.040 0.000 0.806 286 A HN 0.627 nan 8.150 nan 0.000 0.448 287 E N -0.293 119.909 120.200 0.004 0.000 2.465 287 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 287 E C -0.110 176.427 176.600 -0.106 0.000 1.053 287 E CA -0.261 56.115 56.400 -0.041 0.000 0.869 287 E CB -0.068 29.608 29.700 -0.040 0.000 0.977 287 E HN 0.537 nan 8.360 nan 0.000 0.483 288 N N 1.844 120.461 118.700 -0.138 0.000 2.740 288 N HA -0.171 4.568 4.740 -0.000 0.000 0.248 288 N C -1.201 173.963 175.510 -0.577 0.000 1.062 288 N CA 0.790 53.550 53.050 -0.483 0.000 0.704 288 N CB -0.745 37.502 38.487 -0.399 0.000 0.968 288 N HN 0.199 nan 8.380 nan 0.000 0.547 289 K N 0.876 121.116 120.400 -0.267 0.000 2.419 289 K HA 0.219 4.539 4.320 -0.000 0.000 0.244 289 K C 0.096 176.750 176.600 0.089 0.000 1.045 289 K CA -0.517 55.691 56.287 -0.132 0.000 1.004 289 K CB 0.289 32.747 32.500 -0.070 0.000 1.376 289 K HN -0.003 nan 8.250 nan 0.000 0.460 290 F N 1.134 121.061 119.950 -0.038 0.000 2.732 290 F HA 0.206 4.732 4.527 -0.000 0.000 0.303 290 F C 1.448 177.233 175.800 -0.025 0.000 1.110 290 F CA -0.383 57.592 58.000 -0.041 0.000 1.355 290 F CB -0.385 38.588 39.000 -0.044 0.000 1.081 290 F HN 0.775 nan 8.300 nan 0.000 0.565 291 G N 0.555 109.456 108.800 0.167 0.000 2.443 291 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 291 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 291 G C 0.918 175.804 174.900 -0.022 0.000 1.176 291 G CA -0.303 44.874 45.100 0.129 0.000 1.074 291 G HN 0.117 nan 8.290 nan 0.000 0.577 292 K N 0.683 120.941 120.400 -0.237 0.000 2.360 292 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 292 K C 2.424 178.928 176.600 -0.162 0.000 1.046 292 K CA 1.386 57.428 56.287 -0.408 0.000 0.945 292 K CB -0.129 32.116 32.500 -0.425 0.000 0.750 292 K HN 0.422 nan 8.250 nan 0.000 0.464 293 K N 0.110 120.469 120.400 -0.067 0.000 2.057 293 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 293 K C 1.864 178.460 176.600 -0.005 0.000 1.049 293 K CA 1.792 58.072 56.287 -0.013 0.000 0.931 293 K CB -0.016 32.530 32.500 0.077 0.000 0.714 293 K HN 0.239 nan 8.250 nan 0.000 0.440 294 T N -3.296 111.256 114.554 -0.003 0.000 3.134 294 T HA 0.288 4.638 4.350 -0.000 0.000 0.260 294 T C 1.040 175.738 174.700 -0.002 0.000 1.027 294 T CA 0.160 62.235 62.100 -0.042 0.000 0.913 294 T CB 0.830 69.610 68.868 -0.146 0.000 1.046 294 T HN 0.333 nan 8.240 nan 0.000 0.553 295 G N 0.973 109.793 108.800 0.034 0.000 2.148 295 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 295 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 295 G C -0.198 174.858 174.900 0.260 0.000 0.981 295 G CA 0.369 45.545 45.100 0.127 0.000 0.670 295 G HN 1.000 nan 8.290 nan 0.000 0.528 296 E N -1.597 118.744 120.200 0.237 0.000 2.649 296 E HA 0.508 4.858 4.350 -0.000 0.000 0.308 296 E C 0.404 177.116 176.600 0.188 0.000 1.017 296 E CA 0.075 56.641 56.400 0.278 0.000 0.848 296 E CB 0.279 30.056 29.700 0.128 0.000 1.240 296 E HN 0.791 nan 8.360 nan 0.000 0.421 297 G N 2.060 111.007 108.800 0.246 0.000 3.341 297 G HA2 0.189 4.149 3.960 -0.000 0.000 0.186 297 G HA3 0.189 4.149 3.960 -0.000 0.000 0.186 297 G C 0.018 174.889 174.900 -0.048 0.000 1.430 297 G CA -0.197 44.954 45.100 0.085 0.000 0.961 297 G HN 0.390 nan 8.290 nan 0.000 0.767 298 F N 0.257 120.237 119.950 0.050 0.000 2.259 298 F HA 0.322 4.849 4.527 -0.000 0.000 0.298 298 F C 0.585 176.167 175.800 -0.363 0.000 1.088 298 F CA 0.625 58.490 58.000 -0.225 0.000 1.358 298 F CB -0.037 38.725 39.000 -0.397 0.000 1.040 298 F HN -0.007 nan 8.300 nan 0.000 0.505 299 Y N -0.433 119.989 120.300 0.204 0.000 2.549 299 Y HA 0.454 5.003 4.550 -0.000 0.000 0.339 299 Y C 0.055 175.843 175.900 -0.187 0.000 1.053 299 Y CA -1.985 56.074 58.100 -0.068 0.000 1.105 299 Y CB 0.873 39.196 38.460 -0.230 0.000 1.258 299 Y HN -0.357 nan 8.280 nan 0.000 0.478 300 K N 1.274 121.610 120.400 -0.106 0.000 2.110 300 K HA 0.513 4.833 4.320 -0.000 0.000 0.263 300 K C -1.611 174.779 176.600 -0.350 0.000 0.975 300 K CA -0.575 55.659 56.287 -0.089 0.000 0.895 300 K CB 0.989 33.477 32.500 -0.020 0.000 1.060 300 K HN 0.499 nan 8.250 nan 0.000 0.448 301 Y N 0.242 120.590 120.300 0.080 0.000 2.602 301 Y HA 0.322 4.871 4.550 -0.000 0.000 0.342 301 Y C 0.410 176.336 175.900 0.042 0.000 1.029 301 Y CA -1.087 57.053 58.100 0.065 0.000 1.080 301 Y CB 1.266 39.773 38.460 0.079 0.000 1.284 301 Y HN 0.419 nan 8.280 nan 0.000 0.485 302 K N 0.000 120.517 120.400 0.194 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.354 56.287 0.112 0.000 0.838 302 K CB 0.000 32.549 32.500 0.082 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543