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 1lso_1_B DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTASLQI 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 0.000 176.633 176.600 0.054 0.000 0.988 12 K CA 0.000 56.316 56.287 0.047 0.000 0.838 12 K CB 0.000 32.526 32.500 0.044 0.000 1.064 13 I N 5.362 125.973 120.570 0.068 0.000 2.428 13 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 13 I C -0.882 175.283 176.117 0.081 0.000 1.019 13 I CA -0.616 60.737 61.300 0.088 0.000 1.351 13 I CB 0.578 38.652 38.000 0.123 0.000 1.412 13 I HN 0.572 nan 8.210 nan 0.000 0.513 14 I N 7.920 128.543 120.570 0.088 0.000 2.330 14 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 14 I C -0.214 175.967 176.117 0.108 0.000 1.001 14 I CA -0.839 60.519 61.300 0.097 0.000 1.193 14 I CB 1.619 39.670 38.000 0.086 0.000 1.345 14 I HN 0.348 nan 8.210 nan 0.000 0.461 15 V N 7.829 127.806 119.914 0.105 0.000 2.572 15 V HA 0.111 4.231 4.120 -0.000 0.000 0.291 15 V C 0.772 176.980 176.094 0.189 0.000 1.039 15 V CA 0.427 62.756 62.300 0.048 0.000 1.055 15 V CB 0.935 32.612 31.823 -0.244 0.000 0.969 15 V HN 0.826 nan 8.190 nan 0.000 0.482 16 K N 1.322 121.823 120.400 0.168 0.000 2.665 16 K HA 0.173 4.493 4.320 -0.000 0.000 0.197 16 K C 0.359 177.072 176.600 0.190 0.000 1.463 16 K CA -0.361 56.044 56.287 0.196 0.000 1.107 16 K CB 0.505 33.081 32.500 0.127 0.000 1.584 16 K HN 0.649 nan 8.250 nan 0.000 0.558 17 H N 1.894 121.004 119.070 0.068 0.000 2.541 17 H HA 0.382 4.938 4.556 -0.000 0.000 0.316 17 H C -1.408 173.906 175.328 -0.023 0.000 1.043 17 H CA -0.242 55.831 56.048 0.041 0.000 1.232 17 H CB 0.744 30.532 29.762 0.043 0.000 1.406 17 H HN -0.203 nan 8.280 nan 0.000 0.469 18 V N 4.999 124.812 119.914 -0.170 0.000 2.555 18 V HA 0.249 4.369 4.120 -0.000 0.000 0.302 18 V C 0.175 176.199 176.094 -0.117 0.000 1.038 18 V CA -0.741 61.486 62.300 -0.123 0.000 0.887 18 V CB 1.986 33.716 31.823 -0.155 0.000 0.991 18 V HN 0.815 nan 8.190 nan 0.000 0.434 19 T N 3.871 118.397 114.554 -0.047 0.000 2.788 19 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 19 T C -0.386 174.252 174.700 -0.103 0.000 1.009 19 T CA -0.272 61.794 62.100 -0.056 0.000 0.949 19 T CB 1.211 70.059 68.868 -0.033 0.000 0.946 19 T HN 0.346 nan 8.240 nan 0.000 0.453 20 V N 5.419 125.270 119.914 -0.105 0.000 2.350 20 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 20 V C -0.238 175.781 176.094 -0.125 0.000 1.028 20 V CA -0.772 61.462 62.300 -0.109 0.000 0.860 20 V CB 0.814 32.575 31.823 -0.102 0.000 0.990 20 V HN 0.728 nan 8.190 nan 0.000 0.453 21 I N 4.696 125.176 120.570 -0.151 0.000 2.304 21 I HA 0.725 4.895 4.170 -0.000 0.000 0.291 21 I C 0.693 176.734 176.117 -0.127 0.000 1.018 21 I CA 0.281 61.481 61.300 -0.167 0.000 1.260 21 I CB 1.120 38.968 38.000 -0.254 0.000 1.390 21 I HN 0.825 nan 8.210 nan 0.000 0.475 22 G N 3.765 112.501 108.800 -0.107 0.000 3.448 22 G HA2 0.128 4.088 3.960 -0.000 0.000 0.685 22 G HA3 0.128 4.088 3.960 -0.000 0.000 0.685 22 G C 0.157 175.012 174.900 -0.075 0.000 1.151 22 G CA -0.522 44.528 45.100 -0.082 0.000 1.023 22 G HN 1.019 nan 8.290 nan 0.000 0.499 23 G N 0.713 109.472 108.800 -0.068 0.000 3.707 23 G HA2 0.635 4.595 3.960 -0.000 0.000 0.286 23 G HA3 0.635 4.595 3.960 -0.000 0.000 0.286 23 G C 1.011 175.879 174.900 -0.054 0.000 1.112 23 G CA 0.947 46.008 45.100 -0.065 0.000 0.861 23 G HN 1.262 nan 8.290 nan 0.000 0.534 24 G N 0.068 108.839 108.800 -0.048 0.000 2.489 24 G HA2 0.309 4.269 3.960 -0.000 0.000 0.271 24 G HA3 0.309 4.269 3.960 -0.000 0.000 0.271 24 G C 1.219 176.095 174.900 -0.040 0.000 1.427 24 G CA -0.052 45.025 45.100 -0.038 0.000 1.057 24 G HN 0.209 nan 8.290 nan 0.000 0.532 25 L N -0.627 120.577 121.223 -0.032 0.000 2.017 25 L HA -0.230 4.110 4.340 -0.000 0.000 0.234 25 L C 2.728 179.572 176.870 -0.043 0.000 1.097 25 L CA 2.470 57.289 54.840 -0.034 0.000 0.816 25 L CB -0.487 41.554 42.059 -0.029 0.000 0.914 25 L HN 0.387 nan 8.230 nan 0.000 0.444 26 M N -0.846 118.730 119.600 -0.040 0.000 2.156 26 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 26 M C 2.335 178.572 176.300 -0.106 0.000 1.067 26 M CA 1.527 56.792 55.300 -0.059 0.000 1.131 26 M CB -2.285 30.302 32.600 -0.023 0.000 1.368 26 M HN 0.462 nan 8.290 nan 0.000 0.416 27 G N 0.359 109.109 108.800 -0.084 0.000 2.459 27 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 27 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 27 G C 1.677 176.508 174.900 -0.114 0.000 1.183 27 G CA 1.555 46.594 45.100 -0.102 0.000 0.776 27 G HN 0.537 nan 8.290 nan 0.000 0.552 28 A N 0.743 123.510 122.820 -0.089 0.000 1.940 28 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 28 A C 2.700 180.226 177.584 -0.096 0.000 1.176 28 A CA 2.194 54.181 52.037 -0.082 0.000 0.631 28 A CB -1.028 17.936 19.000 -0.060 0.000 0.814 28 A HN 0.590 nan 8.150 nan 0.000 0.446 29 G N -0.242 108.492 108.800 -0.108 0.000 2.408 29 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.217 29 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.217 29 G C 1.489 176.267 174.900 -0.203 0.000 1.150 29 G CA 1.072 46.099 45.100 -0.122 0.000 0.776 29 G HN 0.474 nan 8.290 nan 0.000 0.542 30 I N 1.340 121.729 120.570 -0.302 0.000 2.252 30 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 30 I C 3.241 179.213 176.117 -0.242 0.000 1.102 30 I CA 0.880 61.910 61.300 -0.451 0.000 1.385 30 I CB -0.150 37.522 38.000 -0.546 0.000 1.064 30 I HN 0.216 nan 8.210 nan 0.000 0.414 31 A N 0.264 122.985 122.820 -0.164 0.000 1.851 31 A HA -0.335 3.985 4.320 -0.000 0.000 0.216 31 A C 2.319 179.854 177.584 -0.080 0.000 1.195 31 A CA 2.249 54.222 52.037 -0.106 0.000 0.622 31 A CB -0.951 17.992 19.000 -0.095 0.000 0.831 31 A HN 0.517 nan 8.150 nan 0.000 0.444 32 Q N -0.363 119.388 119.800 -0.080 0.000 2.045 32 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 32 Q C 1.944 177.929 176.000 -0.025 0.000 0.991 32 Q CA 2.504 58.276 55.803 -0.052 0.000 0.851 32 Q CB -0.322 28.391 28.738 -0.042 0.000 0.911 32 Q HN 0.368 nan 8.270 nan 0.000 0.418 33 V N 1.084 120.969 119.914 -0.049 0.000 2.490 33 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 33 V C 2.332 178.428 176.094 0.004 0.000 1.061 33 V CA 1.665 63.951 62.300 -0.023 0.000 1.064 33 V CB -1.078 30.699 31.823 -0.076 0.000 0.670 33 V HN 0.551 nan 8.190 nan 0.000 0.461 34 A N 0.196 123.003 122.820 -0.022 0.000 1.832 34 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 34 A C 2.476 180.167 177.584 0.179 0.000 1.200 34 A CA 2.016 54.087 52.037 0.057 0.000 0.610 34 A CB -1.038 17.985 19.000 0.039 0.000 0.842 34 A HN 0.548 nan 8.150 nan 0.000 0.444 35 A N -0.168 122.696 122.820 0.073 0.000 1.908 35 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 35 A C 2.461 180.075 177.584 0.051 0.000 1.181 35 A CA 2.347 54.409 52.037 0.043 0.000 0.627 35 A CB -1.069 17.913 19.000 -0.030 0.000 0.818 35 A HN 1.200 nan 8.150 nan 0.000 0.445 36 A N -0.615 122.243 122.820 0.063 0.000 2.070 36 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 36 A C 1.931 179.620 177.584 0.175 0.000 1.159 36 A CA 2.000 54.112 52.037 0.124 0.000 0.656 36 A CB -0.891 18.214 19.000 0.174 0.000 0.800 36 A HN 0.808 nan 8.150 nan 0.000 0.453 37 T N -4.655 110.003 114.554 0.172 0.000 3.214 37 T HA 0.463 4.813 4.350 -0.000 0.000 0.264 37 T C 0.985 175.723 174.700 0.063 0.000 1.012 37 T CA 0.697 62.892 62.100 0.158 0.000 0.901 37 T CB 0.013 69.004 68.868 0.206 0.000 1.070 37 T HN 1.599 nan 8.240 nan 0.000 0.561 38 G N 1.428 110.256 108.800 0.046 0.000 2.149 38 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 38 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 38 G C -0.375 174.440 174.900 -0.141 0.000 1.018 38 G CA -0.316 44.752 45.100 -0.054 0.000 0.728 38 G HN 0.756 nan 8.290 nan 0.000 0.508 39 H N 0.279 119.386 119.070 0.061 0.000 2.459 39 H HA 0.555 5.111 4.556 -0.000 0.000 0.332 39 H C 0.538 175.858 175.328 -0.013 0.000 1.094 39 H CA 0.112 56.199 56.048 0.065 0.000 1.224 39 H CB 1.187 31.046 29.762 0.161 0.000 1.449 39 H HN 0.134 nan 8.280 nan 0.000 0.484 40 T N 3.663 118.242 114.554 0.042 0.000 2.853 40 T HA 0.280 4.630 4.350 -0.000 0.000 0.298 40 T C -0.055 174.510 174.700 -0.226 0.000 0.978 40 T CA -0.360 61.685 62.100 -0.091 0.000 1.152 40 T CB 0.054 68.861 68.868 -0.102 0.000 0.914 40 T HN 0.225 nan 8.240 nan 0.000 0.539 41 V N 3.695 123.495 119.914 -0.190 0.000 2.656 41 V HA 0.533 4.653 4.120 -0.000 0.000 0.307 41 V C -0.292 175.695 176.094 -0.178 0.000 1.051 41 V CA -0.906 61.278 62.300 -0.193 0.000 0.893 41 V CB 2.118 33.887 31.823 -0.091 0.000 0.999 41 V HN 0.654 nan 8.190 nan 0.000 0.426 42 V N 5.344 125.156 119.914 -0.169 0.000 2.376 42 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 42 V C -0.489 175.555 176.094 -0.084 0.000 1.015 42 V CA -0.435 61.811 62.300 -0.090 0.000 0.834 42 V CB 1.560 33.374 31.823 -0.016 0.000 1.001 42 V HN 0.704 nan 8.190 nan 0.000 0.428 43 L N 6.925 128.100 121.223 -0.079 0.000 2.276 43 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 43 L C -0.354 176.466 176.870 -0.082 0.000 1.061 43 L CA 0.368 55.158 54.840 -0.083 0.000 0.807 43 L CB 1.503 43.516 42.059 -0.077 0.000 1.177 43 L HN 0.431 nan 8.230 nan 0.000 0.429 44 V N 5.254 125.110 119.914 -0.096 0.000 2.495 44 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 44 V C -0.443 175.591 176.094 -0.100 0.000 1.031 44 V CA -0.624 61.614 62.300 -0.103 0.000 0.871 44 V CB 1.557 33.301 31.823 -0.132 0.000 0.988 44 V HN 0.823 nan 8.190 nan 0.000 0.432 45 D N 1.790 122.138 120.400 -0.088 0.000 2.626 45 D HA 0.287 4.927 4.640 -0.000 0.000 0.278 45 D C 0.398 176.654 176.300 -0.074 0.000 1.211 45 D CA -0.492 53.461 54.000 -0.079 0.000 0.903 45 D CB 2.550 43.310 40.800 -0.066 0.000 1.408 45 D HN 0.487 nan 8.370 nan 0.000 0.454 46 Q N -0.580 119.180 119.800 -0.066 0.000 2.124 46 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 46 Q C 0.821 176.791 176.000 -0.050 0.000 0.977 46 Q CA 1.171 56.939 55.803 -0.059 0.000 0.850 46 Q CB 0.052 28.759 28.738 -0.051 0.000 0.901 46 Q HN 0.518 nan 8.270 nan 0.000 0.429 47 T N -3.457 111.070 114.554 -0.045 0.000 2.883 47 T HA 0.203 4.553 4.350 -0.000 0.000 0.301 47 T C 0.398 175.075 174.700 -0.037 0.000 1.158 47 T CA -0.927 61.150 62.100 -0.038 0.000 1.007 47 T CB 1.959 70.808 68.868 -0.032 0.000 1.186 47 T HN -0.177 nan 8.240 nan 0.000 0.499 48 E N 1.032 121.213 120.200 -0.033 0.000 2.051 48 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 48 E C 1.465 178.048 176.600 -0.029 0.000 0.991 48 E CA 1.427 57.808 56.400 -0.031 0.000 0.799 48 E CB -0.243 29.441 29.700 -0.027 0.000 0.748 48 E HN 0.699 nan 8.360 nan 0.000 0.449 49 D N 0.726 121.111 120.400 -0.026 0.000 2.116 49 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 49 D C 2.171 178.455 176.300 -0.026 0.000 0.998 49 D CA 0.748 54.734 54.000 -0.023 0.000 0.836 49 D CB -0.309 40.479 40.800 -0.020 0.000 0.951 49 D HN 0.198 nan 8.370 nan 0.000 0.449 50 I N 0.610 121.163 120.570 -0.028 0.000 2.127 50 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 50 I C 2.569 178.665 176.117 -0.035 0.000 1.075 50 I CA 0.795 62.077 61.300 -0.031 0.000 1.334 50 I CB -0.312 37.668 38.000 -0.034 0.000 1.040 50 I HN 0.005 nan 8.210 nan 0.000 0.405 51 L N 0.581 121.781 121.223 -0.038 0.000 2.013 51 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 51 L C 2.909 179.756 176.870 -0.038 0.000 1.073 51 L CA 1.603 56.418 54.840 -0.042 0.000 0.753 51 L CB -0.826 41.206 42.059 -0.044 0.000 0.890 51 L HN 0.305 nan 8.230 nan 0.000 0.432 52 A N 0.331 123.131 122.820 -0.033 0.000 1.873 52 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 52 A C 2.296 179.862 177.584 -0.029 0.000 1.193 52 A CA 2.145 54.164 52.037 -0.030 0.000 0.629 52 A CB -0.446 18.538 19.000 -0.026 0.000 0.826 52 A HN 0.398 nan 8.150 nan 0.000 0.447 53 K N -0.546 119.838 120.400 -0.027 0.000 2.097 53 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 53 K C 2.418 179.001 176.600 -0.028 0.000 1.050 53 K CA 1.297 57.570 56.287 -0.024 0.000 0.938 53 K CB -0.269 32.218 32.500 -0.021 0.000 0.718 53 K HN 0.424 nan 8.250 nan 0.000 0.442 54 S N 1.308 116.989 115.700 -0.033 0.000 2.368 54 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 54 S C 1.997 176.573 174.600 -0.040 0.000 1.030 54 S CA 1.352 59.529 58.200 -0.037 0.000 0.999 54 S CB -0.018 63.156 63.200 -0.044 0.000 0.844 54 S HN 0.213 nan 8.310 nan 0.000 0.459 55 K N 0.815 121.190 120.400 -0.042 0.000 2.211 55 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 55 K C 2.213 178.788 176.600 -0.041 0.000 1.050 55 K CA 1.069 57.328 56.287 -0.045 0.000 0.945 55 K CB -0.135 32.337 32.500 -0.047 0.000 0.732 55 K HN 0.371 nan 8.250 nan 0.000 0.451 56 K N -0.064 120.316 120.400 -0.033 0.000 2.002 56 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 56 K C 1.995 178.581 176.600 -0.025 0.000 1.048 56 K CA 1.801 58.072 56.287 -0.028 0.000 0.930 56 K CB -0.428 32.059 32.500 -0.022 0.000 0.714 56 K HN 0.220 nan 8.250 nan 0.000 0.438 57 G N 1.364 110.150 108.800 -0.023 0.000 2.450 57 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 57 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 57 G C 1.504 176.393 174.900 -0.019 0.000 1.130 57 G CA 1.025 46.114 45.100 -0.018 0.000 0.760 57 G HN 0.325 nan 8.290 nan 0.000 0.557 58 I N 0.343 120.894 120.570 -0.030 0.000 2.315 58 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 58 I C 2.602 178.698 176.117 -0.035 0.000 1.117 58 I CA 1.404 62.683 61.300 -0.035 0.000 1.404 58 I CB -0.221 37.749 38.000 -0.051 0.000 1.071 58 I HN 0.325 nan 8.210 nan 0.000 0.419 59 E N 1.567 121.743 120.200 -0.040 0.000 2.028 59 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 59 E C 2.017 178.604 176.600 -0.020 0.000 0.988 59 E CA 1.427 57.801 56.400 -0.043 0.000 0.799 59 E CB 0.018 29.691 29.700 -0.044 0.000 0.755 59 E HN 0.471 nan 8.360 nan 0.000 0.447 60 E N 0.187 120.380 120.200 -0.011 0.000 2.118 60 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 60 E C 2.166 178.776 176.600 0.017 0.000 0.992 60 E CA 1.193 57.595 56.400 0.003 0.000 0.804 60 E CB -0.152 29.550 29.700 0.003 0.000 0.741 60 E HN 0.159 nan 8.360 nan 0.000 0.458 61 S N 0.543 116.253 115.700 0.017 0.000 2.387 61 S HA -0.064 4.405 4.470 -0.000 0.000 0.226 61 S C 2.002 176.637 174.600 0.059 0.000 1.026 61 S CA 0.506 58.727 58.200 0.034 0.000 0.972 61 S CB -0.065 63.151 63.200 0.027 0.000 0.814 61 S HN 0.160 nan 8.310 nan 0.000 0.477 62 L N 0.704 121.955 121.223 0.048 0.000 2.093 62 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 62 L C 2.984 179.932 176.870 0.130 0.000 1.085 62 L CA 1.139 56.035 54.840 0.094 0.000 0.755 62 L CB -0.345 41.704 42.059 -0.016 0.000 0.904 62 L HN 0.269 nan 8.230 nan 0.000 0.435 63 R N -0.125 120.414 120.500 0.066 0.000 2.075 63 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 63 R C 2.286 178.635 176.300 0.082 0.000 1.126 63 R CA 1.179 57.318 56.100 0.064 0.000 0.963 63 R CB -0.194 30.123 30.300 0.028 0.000 0.858 63 R HN 0.223 nan 8.270 nan 0.000 0.435 64 K N 0.635 121.078 120.400 0.071 0.000 2.034 64 K HA -0.205 4.114 4.320 -0.000 0.000 0.214 64 K C 1.960 178.615 176.600 0.092 0.000 1.051 64 K CA 1.884 58.213 56.287 0.069 0.000 0.931 64 K CB -0.185 32.351 32.500 0.060 0.000 0.715 64 K HN -0.024 nan 8.250 nan 0.000 0.446 65 V N 0.980 120.964 119.914 0.118 0.000 2.255 65 V HA -0.320 3.799 4.120 -0.000 0.000 0.247 65 V C 2.403 178.604 176.094 0.179 0.000 1.051 65 V CA 2.125 64.508 62.300 0.139 0.000 1.018 65 V CB -0.862 31.069 31.823 0.181 0.000 0.641 65 V HN 0.578 nan 8.190 nan 0.000 0.445 66 A N -0.223 122.725 122.820 0.214 0.000 1.903 66 A HA -0.286 4.033 4.320 -0.000 0.000 0.219 66 A C 2.222 179.942 177.584 0.226 0.000 1.191 66 A CA 2.163 54.336 52.037 0.227 0.000 0.638 66 A CB -0.559 18.495 19.000 0.091 0.000 0.823 66 A HN 0.459 nan 8.150 nan 0.000 0.451 67 K N -0.203 120.278 120.400 0.136 0.000 2.160 67 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 67 K C 1.846 178.507 176.600 0.102 0.000 1.047 67 K CA 1.381 57.730 56.287 0.105 0.000 0.930 67 K CB -0.257 32.285 32.500 0.070 0.000 0.720 67 K HN 0.415 nan 8.250 nan 0.000 0.450 68 K N 0.795 121.255 120.400 0.099 0.000 2.056 68 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 68 K C 2.127 178.750 176.600 0.039 0.000 1.035 68 K CA 0.670 56.993 56.287 0.060 0.000 0.955 68 K CB -0.284 32.242 32.500 0.043 0.000 0.769 68 K HN 0.054 nan 8.250 nan 0.000 0.447 69 K N 0.130 120.556 120.400 0.044 0.000 2.097 69 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 69 K C 0.733 177.180 176.600 -0.255 0.000 1.049 69 K CA 1.208 57.422 56.287 -0.123 0.000 0.933 69 K CB 0.002 32.384 32.500 -0.198 0.000 0.717 69 K HN -0.036 nan 8.250 nan 0.000 0.442 70 F N 0.473 120.396 119.950 -0.044 0.000 2.898 70 F HA 0.291 4.817 4.527 -0.000 0.000 0.290 70 F C 1.356 177.151 175.800 -0.009 0.000 1.195 70 F CA -0.288 57.696 58.000 -0.027 0.000 1.387 70 F CB -0.044 38.949 39.000 -0.012 0.000 0.976 70 F HN 0.035 nan 8.300 nan 0.000 0.510 71 A N 0.023 122.892 122.820 0.082 0.000 1.859 71 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 71 A C 2.338 179.954 177.584 0.053 0.000 1.198 71 A CA 1.898 53.971 52.037 0.059 0.000 0.629 71 A CB -0.252 18.761 19.000 0.022 0.000 0.830 71 A HN 0.271 nan 8.150 nan 0.000 0.446 72 E N 0.007 120.224 120.200 0.027 0.000 2.047 72 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 72 E C 0.658 177.289 176.600 0.052 0.000 0.987 72 E CA 0.664 57.079 56.400 0.025 0.000 0.799 72 E CB -0.457 29.242 29.700 -0.001 0.000 0.752 72 E HN 0.543 nan 8.360 nan 0.000 0.449 73 N N 1.580 120.329 118.700 0.082 0.000 2.801 73 N HA 0.064 4.803 4.740 -0.000 0.000 0.235 73 N C -1.915 173.713 175.510 0.198 0.000 1.069 73 N CA -1.713 51.414 53.050 0.127 0.000 0.946 73 N CB 1.120 39.692 38.487 0.141 0.000 1.212 73 N HN -0.123 nan 8.380 nan 0.000 0.509 74 P HA -0.137 nan 4.420 nan 0.000 0.219 74 P C 1.238 178.573 177.300 0.059 0.000 1.150 74 P CA 0.848 64.009 63.100 0.101 0.000 0.814 74 P CB 0.707 32.444 31.700 0.063 0.000 0.787 75 K N 0.778 121.215 120.400 0.060 0.000 1.991 75 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 75 K C 2.212 178.821 176.600 0.016 0.000 1.049 75 K CA 1.888 58.195 56.287 0.034 0.000 0.932 75 K CB -0.762 31.764 32.500 0.042 0.000 0.717 75 K HN -0.049 nan 8.250 nan 0.000 0.441 76 A N 0.753 123.620 122.820 0.078 0.000 1.978 76 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 76 A C 2.344 179.721 177.584 -0.345 0.000 1.170 76 A CA 1.947 54.022 52.037 0.063 0.000 0.636 76 A CB -1.284 17.931 19.000 0.358 0.000 0.810 76 A HN 0.629 nan 8.150 nan 0.000 0.448 77 G N -0.033 108.501 108.800 -0.443 0.000 2.491 77 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 77 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 77 G C 1.269 175.937 174.900 -0.387 0.000 1.180 77 G CA 1.214 45.821 45.100 -0.821 0.000 0.774 77 G HN 0.503 nan 8.290 nan 0.000 0.562 78 D N 0.696 120.988 120.400 -0.180 0.000 2.087 78 D HA -0.095 4.545 4.640 -0.000 0.000 0.192 78 D C 2.456 178.687 176.300 -0.116 0.000 0.993 78 D CA 1.232 55.165 54.000 -0.111 0.000 0.828 78 D CB -0.306 40.456 40.800 -0.064 0.000 0.968 78 D HN 0.480 nan 8.370 nan 0.000 0.448 79 E N 0.248 120.394 120.200 -0.091 0.000 2.086 79 E HA -0.237 4.113 4.350 -0.000 0.000 0.205 79 E C 2.107 178.665 176.600 -0.069 0.000 1.027 79 E CA 1.006 57.372 56.400 -0.057 0.000 0.830 79 E CB -0.475 29.218 29.700 -0.012 0.000 0.751 79 E HN 0.267 nan 8.360 nan 0.000 0.456 80 F N 1.974 121.785 119.950 -0.232 0.000 2.065 80 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 80 F C 2.219 177.930 175.800 -0.148 0.000 1.112 80 F CA 1.511 59.389 58.000 -0.204 0.000 1.212 80 F CB -0.570 38.197 39.000 -0.389 0.000 0.975 80 F HN -0.204 nan 8.300 nan 0.000 0.476 81 V N 0.519 120.158 119.914 -0.458 0.000 2.255 81 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 81 V C 2.350 178.238 176.094 -0.344 0.000 1.051 81 V CA 2.416 64.435 62.300 -0.468 0.000 1.018 81 V CB -0.900 30.808 31.823 -0.191 0.000 0.641 81 V HN 0.356 nan 8.190 nan 0.000 0.445 82 E N -0.077 119.992 120.200 -0.220 0.000 2.051 82 E HA -0.243 4.106 4.350 -0.000 0.000 0.192 82 E C 2.321 178.826 176.600 -0.159 0.000 0.991 82 E CA 1.431 57.739 56.400 -0.155 0.000 0.799 82 E CB -0.213 29.426 29.700 -0.102 0.000 0.748 82 E HN 0.513 nan 8.360 nan 0.000 0.449 83 K N 0.273 120.574 120.400 -0.166 0.000 2.063 83 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 83 K C 2.041 178.541 176.600 -0.167 0.000 1.048 83 K CA 1.778 57.987 56.287 -0.130 0.000 0.928 83 K CB -0.089 32.358 32.500 -0.089 0.000 0.713 83 K HN 0.055 nan 8.250 nan 0.000 0.442 84 T N 1.809 116.188 114.554 -0.293 0.000 2.746 84 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 84 T C 1.810 176.395 174.700 -0.193 0.000 1.039 84 T CA 1.342 63.268 62.100 -0.289 0.000 1.142 84 T CB -0.114 68.438 68.868 -0.526 0.000 0.866 84 T HN 0.168 nan 8.240 nan 0.000 0.444 85 L N 1.373 122.480 121.223 -0.193 0.000 2.093 85 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 85 L C 2.820 179.632 176.870 -0.097 0.000 1.085 85 L CA 1.369 56.130 54.840 -0.132 0.000 0.755 85 L CB -0.512 41.474 42.059 -0.122 0.000 0.904 85 L HN 0.369 nan 8.230 nan 0.000 0.435 86 S N -2.299 113.345 115.700 -0.093 0.000 2.474 86 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 86 S C 1.549 176.114 174.600 -0.058 0.000 0.997 86 S CA 1.223 59.383 58.200 -0.066 0.000 0.949 86 S CB -0.541 62.624 63.200 -0.058 0.000 0.766 86 S HN 0.342 nan 8.310 nan 0.000 0.517 87 T N 1.969 116.482 114.554 -0.068 0.000 3.219 87 T HA 0.402 4.752 4.350 -0.000 0.000 0.249 87 T C 0.211 174.873 174.700 -0.063 0.000 1.099 87 T CA 0.120 62.186 62.100 -0.056 0.000 0.988 87 T CB -0.449 68.389 68.868 -0.050 0.000 0.999 87 T HN 0.429 nan 8.240 nan 0.000 0.550 88 I N 1.904 122.434 120.570 -0.067 0.000 2.466 88 I HA 0.524 4.694 4.170 -0.000 0.000 0.279 88 I C 0.135 176.215 176.117 -0.061 0.000 1.033 88 I CA -0.967 60.291 61.300 -0.070 0.000 1.123 88 I CB 1.258 39.214 38.000 -0.073 0.000 1.237 88 I HN 0.062 nan 8.210 nan 0.000 0.460 89 A N 4.515 127.299 122.820 -0.059 0.000 2.257 89 A HA 0.880 5.200 4.320 -0.000 0.000 0.289 89 A C 0.165 177.720 177.584 -0.048 0.000 1.095 89 A CA -0.282 51.729 52.037 -0.043 0.000 0.836 89 A CB 0.864 19.848 19.000 -0.025 0.000 1.111 89 A HN 0.664 nan 8.150 nan 0.000 0.497 90 T N -1.854 112.675 114.554 -0.041 0.000 2.906 90 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 90 T C -0.452 174.222 174.700 -0.044 0.000 1.061 90 T CA -0.293 61.779 62.100 -0.047 0.000 1.000 90 T CB 1.515 70.356 68.868 -0.046 0.000 1.103 90 T HN 1.484 nan 8.240 nan 0.000 0.486 91 S N -0.126 115.541 115.700 -0.055 0.000 2.552 91 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 91 S C 0.133 174.690 174.600 -0.071 0.000 1.150 91 S CA -0.172 57.992 58.200 -0.059 0.000 0.849 91 S CB 1.408 64.570 63.200 -0.063 0.000 1.113 91 S HN 1.198 nan 8.310 nan 0.000 0.458 92 T N -0.427 114.085 114.554 -0.070 0.000 3.129 92 T HA 0.349 4.699 4.350 -0.000 0.000 0.267 92 T C -0.377 174.268 174.700 -0.092 0.000 1.018 92 T CA -0.146 61.909 62.100 -0.075 0.000 0.903 92 T CB -0.157 68.676 68.868 -0.058 0.000 1.067 92 T HN 0.425 nan 8.240 nan 0.000 0.549 93 D N 0.772 121.107 120.400 -0.108 0.000 2.378 93 D HA 0.646 5.286 4.640 -0.000 0.000 0.265 93 D C 1.206 177.389 176.300 -0.194 0.000 1.229 93 D CA -0.363 53.552 54.000 -0.143 0.000 0.914 93 D CB 0.883 41.612 40.800 -0.119 0.000 1.140 93 D HN 0.083 nan 8.370 nan 0.000 0.516 94 A N 2.902 125.591 122.820 -0.219 0.000 1.917 94 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 94 A C 2.182 179.560 177.584 -0.343 0.000 1.182 94 A CA 2.108 53.990 52.037 -0.258 0.000 0.633 94 A CB -0.616 18.221 19.000 -0.271 0.000 0.819 94 A HN 0.600 nan 8.150 nan 0.000 0.448 95 A N 0.116 122.648 122.820 -0.481 0.000 1.972 95 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 95 A C 2.386 179.547 177.584 -0.705 0.000 1.169 95 A CA 2.192 53.758 52.037 -0.785 0.000 0.635 95 A CB -0.879 17.228 19.000 -1.490 0.000 0.810 95 A HN 1.043 nan 8.150 nan 0.000 0.446 96 S N -0.959 114.454 115.700 -0.478 0.000 2.522 96 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 96 S C 1.421 175.804 174.600 -0.361 0.000 0.986 96 S CA 1.055 59.028 58.200 -0.379 0.000 0.929 96 S CB -0.135 62.999 63.200 -0.110 0.000 0.769 96 S HN 0.223 nan 8.310 nan 0.000 0.529 97 V N 1.814 121.547 119.914 -0.301 0.000 2.825 97 V HA 0.036 4.156 4.120 -0.000 0.000 0.246 97 V C 2.352 178.358 176.094 -0.147 0.000 1.068 97 V CA 1.035 63.243 62.300 -0.153 0.000 1.088 97 V CB 0.209 31.980 31.823 -0.088 0.000 0.733 97 V HN 0.610 nan 8.190 nan 0.000 0.468 98 V N -2.587 117.203 119.914 -0.208 0.000 3.510 98 V HA -0.054 4.066 4.120 -0.000 0.000 0.270 98 V C 2.212 178.310 176.094 0.006 0.000 1.201 98 V CA 0.944 63.195 62.300 -0.082 0.000 1.166 98 V CB -1.312 30.491 31.823 -0.032 0.000 0.825 98 V HN 0.514 nan 8.190 nan 0.000 0.484 99 H N 1.369 120.472 119.070 0.056 0.000 2.321 99 H HA -0.089 4.467 4.556 -0.000 0.000 0.295 99 H C 1.941 177.297 175.328 0.045 0.000 1.102 99 H CA 2.114 58.208 56.048 0.076 0.000 1.266 99 H CB -0.087 29.710 29.762 0.058 0.000 1.363 99 H HN 0.638 nan 8.280 nan 0.000 0.492 100 S N -0.054 115.707 115.700 0.102 0.000 2.901 100 S HA 0.129 4.599 4.470 -0.000 0.000 0.248 100 S C 0.103 174.646 174.600 -0.095 0.000 1.021 100 S CA -0.270 57.956 58.200 0.044 0.000 1.090 100 S CB 0.032 63.244 63.200 0.020 0.000 1.039 100 S HN 0.299 nan 8.310 nan 0.000 0.514 101 T N 0.232 114.713 114.554 -0.121 0.000 2.902 101 T HA 0.322 4.672 4.350 -0.000 0.000 0.280 101 T C 0.562 175.236 174.700 -0.043 0.000 0.992 101 T CA -0.330 61.680 62.100 -0.150 0.000 1.015 101 T CB 0.826 69.699 68.868 0.009 0.000 1.044 101 T HN 0.201 nan 8.240 nan 0.000 0.520 102 D N 0.726 121.144 120.400 0.030 0.000 2.262 102 D HA 0.180 4.820 4.640 -0.000 0.000 0.212 102 D C 0.198 176.424 176.300 -0.123 0.000 0.964 102 D CA 0.462 54.418 54.000 -0.072 0.000 0.875 102 D CB 0.218 41.046 40.800 0.046 0.000 0.996 102 D HN 0.291 nan 8.370 nan 0.000 0.497 103 L N 0.086 121.261 121.223 -0.079 0.000 2.434 103 L HA 0.454 4.793 4.340 -0.000 0.000 0.260 103 L C -1.739 175.097 176.870 -0.057 0.000 0.983 103 L CA -0.849 53.935 54.840 -0.095 0.000 0.820 103 L CB 2.566 44.458 42.059 -0.278 0.000 1.361 103 L HN -0.319 nan 8.230 nan 0.000 0.410 104 V N 4.894 124.796 119.914 -0.019 0.000 2.378 104 V HA 0.523 4.643 4.120 -0.000 0.000 0.288 104 V C -0.604 175.440 176.094 -0.082 0.000 1.016 104 V CA -0.578 61.648 62.300 -0.124 0.000 0.840 104 V CB 1.706 33.300 31.823 -0.381 0.000 0.994 104 V HN 0.553 nan 8.190 nan 0.000 0.431 105 V N 4.805 124.678 119.914 -0.069 0.000 2.328 105 V HA 0.377 4.497 4.120 -0.000 0.000 0.278 105 V C 0.245 176.324 176.094 -0.024 0.000 1.021 105 V CA -0.525 61.781 62.300 0.010 0.000 0.838 105 V CB 1.531 33.395 31.823 0.068 0.000 0.999 105 V HN 0.857 nan 8.190 nan 0.000 0.447 106 E N 4.518 124.741 120.200 0.038 0.000 2.259 106 E HA 0.617 4.966 4.350 -0.000 0.000 0.281 106 E C -0.461 176.170 176.600 0.052 0.000 1.027 106 E CA -0.420 55.977 56.400 -0.005 0.000 0.838 106 E CB 1.833 31.576 29.700 0.071 0.000 1.066 106 E HN 0.722 nan 8.360 nan 0.000 0.401 107 A N 6.528 129.345 122.820 -0.004 0.000 3.300 107 A HA 0.368 4.688 4.320 -0.000 0.000 0.300 107 A C -0.350 177.226 177.584 -0.014 0.000 1.099 107 A CA -0.590 51.456 52.037 0.015 0.000 0.846 107 A CB -0.534 18.464 19.000 -0.004 0.000 1.255 107 A HN 0.598 nan 8.150 nan 0.000 0.519 108 I N -2.087 118.480 120.570 -0.006 0.000 3.522 108 I HA 0.776 4.946 4.170 -0.000 0.000 0.292 108 I C 0.410 176.520 176.117 -0.012 0.000 1.147 108 I CA -1.476 59.808 61.300 -0.026 0.000 1.032 108 I CB 1.257 39.228 38.000 -0.049 0.000 1.337 108 I HN 0.037 nan 8.210 nan 0.000 0.496 109 V N 2.346 122.243 119.914 -0.028 0.000 2.742 109 V HA -0.148 3.972 4.120 -0.000 0.000 0.302 109 V C 1.372 177.449 176.094 -0.029 0.000 1.133 109 V CA 0.862 63.139 62.300 -0.040 0.000 1.284 109 V CB 0.139 31.929 31.823 -0.055 0.000 0.850 109 V HN 0.977 nan 8.190 nan 0.000 0.494 110 E N 5.029 125.204 120.200 -0.042 0.000 2.510 110 E HA -0.126 4.223 4.350 -0.000 0.000 0.202 110 E C 0.873 177.446 176.600 -0.044 0.000 1.072 110 E CA 0.773 57.156 56.400 -0.028 0.000 0.883 110 E CB -0.361 29.318 29.700 -0.034 0.000 0.818 110 E HN 0.925 nan 8.360 nan 0.000 0.548 111 N N 0.517 119.176 118.700 -0.069 0.000 2.427 111 N HA -0.093 4.647 4.740 -0.000 0.000 0.269 111 N C 0.811 176.310 175.510 -0.018 0.000 1.235 111 N CA -0.100 52.911 53.050 -0.066 0.000 0.934 111 N CB 0.597 39.034 38.487 -0.084 0.000 1.121 111 N HN 0.110 nan 8.380 nan 0.000 0.480 112 L N 3.742 124.961 121.223 -0.007 0.000 2.197 112 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 112 L C 2.036 178.922 176.870 0.027 0.000 1.095 112 L CA 1.830 56.683 54.840 0.021 0.000 0.764 112 L CB -0.819 41.247 42.059 0.012 0.000 0.897 112 L HN 0.832 nan 8.230 nan 0.000 0.436 113 K N -0.913 119.492 120.400 0.009 0.000 1.964 113 K HA -0.147 4.173 4.320 -0.000 0.000 0.218 113 K C 1.876 178.493 176.600 0.028 0.000 1.043 113 K CA 2.214 58.509 56.287 0.013 0.000 0.966 113 K CB -0.535 31.964 32.500 -0.002 0.000 0.739 113 K HN 0.127 nan 8.250 nan 0.000 0.443 114 V N 2.047 121.968 119.914 0.012 0.000 2.418 114 V HA -0.348 3.772 4.120 -0.000 0.000 0.258 114 V C 2.402 178.518 176.094 0.038 0.000 1.088 114 V CA 2.239 64.544 62.300 0.010 0.000 1.091 114 V CB -0.589 31.226 31.823 -0.013 0.000 0.669 114 V HN 0.434 nan 8.190 nan 0.000 0.461 115 K N -0.103 120.341 120.400 0.073 0.000 2.002 115 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 115 K C 1.987 178.737 176.600 0.250 0.000 1.048 115 K CA 1.964 58.350 56.287 0.165 0.000 0.930 115 K CB -0.341 32.277 32.500 0.196 0.000 0.714 115 K HN 0.611 nan 8.250 nan 0.000 0.438 116 N N 0.457 119.262 118.700 0.175 0.000 2.309 116 N HA -0.171 4.569 4.740 -0.000 0.000 0.182 116 N C 1.818 177.422 175.510 0.156 0.000 1.018 116 N CA 0.533 53.684 53.050 0.168 0.000 0.876 116 N CB 0.093 38.627 38.487 0.077 0.000 0.972 116 N HN 0.289 nan 8.380 nan 0.000 0.434 117 E N 1.312 121.574 120.200 0.103 0.000 2.047 117 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 117 E C 2.142 178.789 176.600 0.077 0.000 0.987 117 E CA 0.516 56.962 56.400 0.076 0.000 0.799 117 E CB 0.050 29.773 29.700 0.040 0.000 0.752 117 E HN 0.208 nan 8.360 nan 0.000 0.449 118 L N 0.089 121.337 121.223 0.041 0.000 1.989 118 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 118 L C 2.230 179.077 176.870 -0.038 0.000 1.071 118 L CA 1.660 56.468 54.840 -0.054 0.000 0.749 118 L CB -0.429 41.533 42.059 -0.161 0.000 0.890 118 L HN 0.131 nan 8.230 nan 0.000 0.431 119 F N 0.290 120.279 119.950 0.064 0.000 2.216 119 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 119 F C 2.570 178.501 175.800 0.219 0.000 1.085 119 F CA 1.795 59.882 58.000 0.144 0.000 1.326 119 F CB -0.434 38.724 39.000 0.262 0.000 1.027 119 F HN 0.109 nan 8.300 nan 0.000 0.497 120 K N 0.273 120.874 120.400 0.334 0.000 2.026 120 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 120 K C 2.441 179.184 176.600 0.239 0.000 1.048 120 K CA 1.353 57.788 56.287 0.246 0.000 0.929 120 K CB -0.153 32.441 32.500 0.158 0.000 0.713 120 K HN 0.099 nan 8.250 nan 0.000 0.439 121 R N 0.621 121.244 120.500 0.204 0.000 2.096 121 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 121 R C 2.211 178.735 176.300 0.374 0.000 1.127 121 R CA 1.190 57.436 56.100 0.244 0.000 0.968 121 R CB -0.128 30.258 30.300 0.142 0.000 0.861 121 R HN 0.238 nan 8.270 nan 0.000 0.440 122 L N 0.365 121.751 121.223 0.271 0.000 2.240 122 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 122 L C 2.046 179.237 176.870 0.535 0.000 1.106 122 L CA 0.819 55.850 54.840 0.319 0.000 0.793 122 L CB -0.508 41.564 42.059 0.022 0.000 0.927 122 L HN 0.216 nan 8.230 nan 0.000 0.446 123 D N 0.946 121.676 120.400 0.549 0.000 2.190 123 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 123 D C 2.035 178.486 176.300 0.252 0.000 0.992 123 D CA 1.398 55.653 54.000 0.425 0.000 0.854 123 D CB 0.183 41.168 40.800 0.308 0.000 0.936 123 D HN 0.233 nan 8.370 nan 0.000 0.462 124 K N -1.135 119.411 120.400 0.244 0.000 2.103 124 K HA -0.079 4.240 4.320 -0.000 0.000 0.204 124 K C 1.844 178.406 176.600 -0.063 0.000 1.052 124 K CA 0.898 57.194 56.287 0.014 0.000 0.945 124 K CB -0.142 32.260 32.500 -0.163 0.000 0.722 124 K HN 0.238 nan 8.250 nan 0.000 0.443 125 F N 0.968 120.994 119.950 0.127 0.000 2.619 125 F HA 0.236 4.763 4.527 -0.000 0.000 0.293 125 F C 1.161 177.056 175.800 0.159 0.000 1.119 125 F CA -0.605 57.480 58.000 0.143 0.000 1.445 125 F CB -0.337 38.703 39.000 0.067 0.000 1.119 125 F HN -0.166 nan 8.300 nan 0.000 0.573 126 A N 1.081 124.119 122.820 0.363 0.000 2.445 126 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 126 A C 0.678 178.368 177.584 0.177 0.000 1.075 126 A CA -0.141 52.064 52.037 0.280 0.000 0.777 126 A CB -0.201 19.054 19.000 0.424 0.000 1.013 126 A HN 0.271 nan 8.150 nan 0.000 0.493 127 A N 0.514 123.425 122.820 0.150 0.000 2.429 127 A HA 0.250 4.570 4.320 -0.000 0.000 0.242 127 A C 1.176 178.825 177.584 0.108 0.000 1.088 127 A CA 0.561 52.693 52.037 0.159 0.000 0.784 127 A CB -0.068 19.095 19.000 0.272 0.000 1.038 127 A HN 1.034 nan 8.150 nan 0.000 0.501 128 E N -0.168 120.114 120.200 0.136 0.000 2.110 128 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 128 E C 1.608 178.258 176.600 0.083 0.000 0.988 128 E CA 1.645 58.092 56.400 0.079 0.000 0.804 128 E CB -0.194 29.548 29.700 0.070 0.000 0.745 128 E HN 0.925 nan 8.360 nan 0.000 0.458 129 H N -0.404 118.661 119.070 -0.008 0.000 2.470 129 H HA 0.046 4.602 4.556 -0.000 0.000 0.289 129 H C 0.335 175.658 175.328 -0.008 0.000 1.033 129 H CA 0.955 56.999 56.048 -0.007 0.000 1.331 129 H CB -1.038 28.727 29.762 0.005 0.000 1.414 129 H HN -0.137 nan 8.280 nan 0.000 0.545 130 T N 3.109 117.315 114.554 -0.580 0.000 2.891 130 T HA 0.143 4.493 4.350 -0.000 0.000 0.296 130 T C 0.713 175.299 174.700 -0.190 0.000 1.025 130 T CA 0.302 62.162 62.100 -0.400 0.000 1.149 130 T CB 0.433 69.211 68.868 -0.150 0.000 1.007 130 T HN 0.210 nan 8.240 nan 0.000 0.528 131 I N 3.346 123.872 120.570 -0.074 0.000 2.428 131 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 131 I C -0.363 175.907 176.117 0.256 0.000 0.985 131 I CA -0.768 60.528 61.300 -0.008 0.000 1.260 131 I CB 1.016 39.002 38.000 -0.024 0.000 1.389 131 I HN 0.388 nan 8.210 nan 0.000 0.484 132 F N 3.766 123.609 119.950 -0.178 0.000 2.458 132 F HA 0.740 5.267 4.527 -0.000 0.000 0.336 132 F C 0.312 175.691 175.800 -0.702 0.000 1.114 132 F CA -1.374 56.441 58.000 -0.309 0.000 0.987 132 F CB 1.718 40.541 39.000 -0.295 0.000 1.130 132 F HN 0.403 nan 8.300 nan 0.000 0.458 133 A N 1.746 124.394 122.820 -0.287 0.000 2.486 133 A HA 0.670 4.990 4.320 -0.000 0.000 0.300 133 A C -0.966 176.574 177.584 -0.074 0.000 1.048 133 A CA -0.651 51.206 52.037 -0.301 0.000 0.696 133 A CB 1.923 20.878 19.000 -0.076 0.000 1.278 133 A HN 0.583 nan 8.150 nan 0.000 0.405 134 S N -0.091 115.590 115.700 -0.032 0.000 2.537 134 S HA 0.460 4.929 4.470 -0.000 0.000 0.301 134 S C 0.412 175.101 174.600 0.149 0.000 1.092 134 S CA -0.436 57.866 58.200 0.169 0.000 1.048 134 S CB 1.125 64.480 63.200 0.259 0.000 1.053 134 S HN 0.821 nan 8.310 nan 0.000 0.501 135 N N 1.978 120.790 118.700 0.187 0.000 2.203 135 N HA 0.093 4.832 4.740 -0.000 0.000 0.207 135 N C 0.243 175.900 175.510 0.244 0.000 1.130 135 N CA -0.014 53.169 53.050 0.222 0.000 0.861 135 N CB 0.385 39.013 38.487 0.235 0.000 1.005 135 N HN 0.561 nan 8.380 nan 0.000 0.507 136 T N -0.775 113.899 114.554 0.201 0.000 2.939 136 T HA 0.111 4.461 4.350 -0.000 0.000 0.312 136 T C 1.238 176.031 174.700 0.155 0.000 1.064 136 T CA 0.555 62.761 62.100 0.177 0.000 1.136 136 T CB 0.553 69.526 68.868 0.176 0.000 1.035 136 T HN 0.323 nan 8.240 nan 0.000 0.538 137 A N 3.607 126.488 122.820 0.102 0.000 1.984 137 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 137 A C 1.231 178.760 177.584 -0.091 0.000 1.173 137 A CA 0.755 52.795 52.037 0.005 0.000 0.673 137 A CB 0.175 19.299 19.000 0.206 0.000 0.830 137 A HN 1.206 nan 8.150 nan 0.000 0.453 138 S N -0.619 115.048 115.700 -0.055 0.000 2.356 138 S HA 0.719 5.188 4.470 -0.000 0.000 0.171 138 S C -0.959 173.627 174.600 -0.022 0.000 1.399 138 S CA -0.536 57.621 58.200 -0.070 0.000 1.225 138 S CB -0.205 62.986 63.200 -0.014 0.000 1.271 138 S HN 0.227 nan 8.310 nan 0.000 0.427 139 L N 1.063 122.265 121.223 -0.035 0.000 2.612 139 L HA 0.465 4.805 4.340 -0.000 0.000 0.256 139 L C -0.896 175.997 176.870 0.038 0.000 0.949 139 L CA -0.858 53.996 54.840 0.024 0.000 0.867 139 L CB 2.111 44.205 42.059 0.058 0.000 1.417 139 L HN 0.383 nan 8.230 nan 0.000 0.414 140 Q N 2.160 121.978 119.800 0.030 0.000 2.262 140 Q HA 0.152 4.492 4.340 -0.000 0.000 0.272 140 Q C 0.927 176.962 176.000 0.059 0.000 1.076 140 Q CA 0.068 55.892 55.803 0.035 0.000 0.905 140 Q CB 1.080 29.820 28.738 0.005 0.000 1.182 140 Q HN 0.463 nan 8.270 nan 0.000 0.390 141 I N 2.439 123.084 120.570 0.125 0.000 2.226 141 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 141 I C 1.817 177.911 176.117 -0.038 0.000 1.100 141 I CA 1.336 62.716 61.300 0.133 0.000 1.374 141 I CB -1.131 36.999 38.000 0.217 0.000 1.057 141 I HN 0.515 nan 8.210 nan 0.000 0.413 142 T N 0.864 115.398 114.554 -0.033 0.000 2.665 142 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 142 T C 2.077 176.684 174.700 -0.155 0.000 1.035 142 T CA 1.935 63.974 62.100 -0.102 0.000 1.151 142 T CB -0.341 68.498 68.868 -0.048 0.000 0.862 142 T HN 0.301 nan 8.240 nan 0.000 0.438 143 S N 1.073 116.714 115.700 -0.098 0.000 2.402 143 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 143 S C 1.977 176.487 174.600 -0.150 0.000 1.030 143 S CA 1.009 59.153 58.200 -0.092 0.000 1.003 143 S CB -0.455 62.719 63.200 -0.045 0.000 0.813 143 S HN 0.484 nan 8.310 nan 0.000 0.477 144 I N 1.060 121.492 120.570 -0.231 0.000 2.494 144 I HA -0.029 4.141 4.170 -0.000 0.000 0.250 144 I C 2.714 178.347 176.117 -0.806 0.000 1.112 144 I CA 0.744 61.825 61.300 -0.366 0.000 1.438 144 I CB -0.610 37.233 38.000 -0.262 0.000 1.111 144 I HN 0.244 nan 8.210 nan 0.000 0.431 145 A N 1.404 123.562 122.820 -1.104 0.000 1.865 145 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 145 A C 1.728 179.006 177.584 -0.509 0.000 1.191 145 A CA 1.799 53.111 52.037 -1.208 0.000 0.623 145 A CB -0.829 17.761 19.000 -0.683 0.000 0.826 145 A HN 0.413 nan 8.150 nan 0.000 0.444 146 N N 0.403 118.917 118.700 -0.310 0.000 2.668 146 N HA 0.080 4.820 4.740 -0.000 0.000 0.201 146 N C 0.753 176.191 175.510 -0.120 0.000 1.408 146 N CA 0.856 53.808 53.050 -0.164 0.000 0.905 146 N CB -0.151 38.268 38.487 -0.114 0.000 1.093 146 N HN 0.535 nan 8.380 nan 0.000 0.453 147 A N -0.755 121.980 122.820 -0.141 0.000 2.431 147 A HA 0.153 4.473 4.320 -0.000 0.000 0.239 147 A C 0.933 178.530 177.584 0.022 0.000 1.230 147 A CA -0.012 52.001 52.037 -0.040 0.000 0.928 147 A CB 0.314 19.305 19.000 -0.016 0.000 1.006 147 A HN 0.272 nan 8.150 nan 0.000 0.520 148 T N -4.157 110.388 114.554 -0.014 0.000 2.838 148 T HA 0.480 4.829 4.350 -0.000 0.000 0.292 148 T C 0.281 174.981 174.700 0.001 0.000 1.113 148 T CA 0.368 62.498 62.100 0.050 0.000 1.008 148 T CB 1.360 70.301 68.868 0.122 0.000 1.259 148 T HN 0.370 nan 8.240 nan 0.000 0.520 149 T N -1.988 112.571 114.554 0.009 0.000 3.248 149 T HA 0.342 4.691 4.350 -0.000 0.000 0.271 149 T C 0.811 175.496 174.700 -0.024 0.000 1.005 149 T CA -0.568 61.526 62.100 -0.010 0.000 0.902 149 T CB -0.288 68.578 68.868 -0.004 0.000 1.102 149 T HN 0.676 nan 8.240 nan 0.000 0.548 150 R N 0.079 120.560 120.500 -0.031 0.000 2.543 150 R HA 0.238 4.578 4.340 -0.000 0.000 0.323 150 R C 1.334 177.629 176.300 -0.008 0.000 1.002 150 R CA -0.022 56.040 56.100 -0.062 0.000 1.106 150 R CB 0.098 30.287 30.300 -0.186 0.000 1.280 150 R HN 0.285 nan 8.270 nan 0.000 0.549 151 Q N 0.975 120.776 119.800 0.002 0.000 2.207 151 Q HA -0.269 4.071 4.340 -0.000 0.000 0.215 151 Q C 1.300 177.337 176.000 0.061 0.000 1.006 151 Q CA 2.483 58.299 55.803 0.023 0.000 0.903 151 Q CB -0.161 28.561 28.738 -0.026 0.000 0.947 151 Q HN 0.499 nan 8.270 nan 0.000 0.414 152 D N -0.592 119.826 120.400 0.030 0.000 2.348 152 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 152 D C 0.928 177.254 176.300 0.043 0.000 0.970 152 D CA 0.750 54.771 54.000 0.034 0.000 0.889 152 D CB -0.004 40.807 40.800 0.017 0.000 0.912 152 D HN 0.159 nan 8.370 nan 0.000 0.524 153 R N -1.172 119.347 120.500 0.031 0.000 2.577 153 R HA 0.262 4.602 4.340 -0.000 0.000 0.344 153 R C -0.968 175.348 176.300 0.027 0.000 1.037 153 R CA -0.391 55.707 56.100 -0.003 0.000 1.102 153 R CB 0.192 30.436 30.300 -0.094 0.000 1.313 153 R HN 0.001 nan 8.270 nan 0.000 0.561 154 F N 0.440 120.369 119.950 -0.035 0.000 2.477 154 F HA 0.736 5.263 4.527 -0.000 0.000 0.335 154 F C -0.427 175.371 175.800 -0.003 0.000 1.130 154 F CA -1.082 56.908 58.000 -0.017 0.000 0.948 154 F CB 1.144 40.102 39.000 -0.070 0.000 1.154 154 F HN 0.005 nan 8.300 nan 0.000 0.439 155 A N 3.112 125.933 122.820 0.001 0.000 2.566 155 A HA 0.909 5.229 4.320 -0.000 0.000 0.291 155 A C -0.892 176.706 177.584 0.024 0.000 1.278 155 A CA -0.457 51.642 52.037 0.104 0.000 0.711 155 A CB 0.804 19.852 19.000 0.080 0.000 1.332 155 A HN 1.020 nan 8.150 nan 0.000 0.478 156 G N -0.893 107.920 108.800 0.021 0.000 2.461 156 G HA2 0.589 4.549 3.960 -0.000 0.000 0.323 156 G HA3 0.589 4.549 3.960 -0.000 0.000 0.323 156 G C -1.831 173.012 174.900 -0.094 0.000 1.229 156 G CA -0.282 44.790 45.100 -0.046 0.000 0.941 156 G HN 0.840 nan 8.290 nan 0.000 0.477 157 L N 2.388 123.570 121.223 -0.068 0.000 2.442 157 L HA 0.377 4.717 4.340 -0.000 0.000 0.261 157 L C -0.427 176.380 176.870 -0.104 0.000 1.000 157 L CA -0.676 54.101 54.840 -0.105 0.000 0.882 157 L CB 0.929 43.003 42.059 0.025 0.000 1.207 157 L HN 0.711 nan 8.230 nan 0.000 0.443 158 H N 4.225 123.065 119.070 -0.383 0.000 2.594 158 H HA 0.375 4.931 4.556 -0.000 0.000 0.304 158 H C -1.088 173.858 175.328 -0.638 0.000 1.068 158 H CA -0.417 55.388 56.048 -0.405 0.000 1.308 158 H CB 0.703 30.214 29.762 -0.417 0.000 1.409 158 H HN 0.434 nan 8.280 nan 0.000 0.460 159 F N 3.883 123.480 119.950 -0.588 0.000 2.497 159 F HA 0.368 4.894 4.527 -0.000 0.000 0.331 159 F C -0.559 174.651 175.800 -0.984 0.000 1.060 159 F CA -0.603 57.065 58.000 -0.552 0.000 0.989 159 F CB 1.186 40.053 39.000 -0.222 0.000 1.245 159 F HN 0.403 nan 8.300 nan 0.000 0.486 160 F N 0.381 120.355 119.950 0.041 0.000 2.540 160 F HA 0.309 4.836 4.527 -0.000 0.000 0.317 160 F C -0.112 175.716 175.800 0.047 0.000 1.104 160 F CA -1.162 56.828 58.000 -0.018 0.000 0.913 160 F CB 1.507 40.484 39.000 -0.038 0.000 1.170 160 F HN 0.363 nan 8.300 nan 0.000 0.450 161 N N 2.800 121.617 118.700 0.195 0.000 2.520 161 N HA 0.357 5.097 4.740 -0.000 0.000 0.273 161 N C -2.896 172.711 175.510 0.162 0.000 1.155 161 N CA -1.114 52.011 53.050 0.124 0.000 0.967 161 N CB 0.767 39.285 38.487 0.051 0.000 1.092 161 N HN 0.168 nan 8.380 nan 0.000 0.457 162 P HA 0.076 nan 4.420 nan 0.000 0.282 162 P C 0.602 177.954 177.300 0.088 0.000 1.262 162 P CA -0.556 62.593 63.100 0.082 0.000 0.773 162 P CB 1.175 32.923 31.700 0.080 0.000 0.879 163 V N 6.190 126.136 119.914 0.053 0.000 2.439 163 V HA -0.179 3.940 4.120 -0.000 0.000 0.253 163 V C -0.486 175.639 176.094 0.052 0.000 1.074 163 V CA 2.074 64.403 62.300 0.050 0.000 1.076 163 V CB -2.093 29.672 31.823 -0.097 0.000 0.664 163 V HN 0.667 nan 8.190 nan 0.000 0.461 164 P HA -0.001 nan 4.420 nan 0.000 0.233 164 P C 1.548 178.888 177.300 0.067 0.000 1.167 164 P CA 1.032 64.159 63.100 0.045 0.000 0.770 164 P CB 0.345 32.068 31.700 0.040 0.000 0.837 165 V N -0.875 119.087 119.914 0.079 0.000 2.806 165 V HA 0.075 4.195 4.120 -0.000 0.000 0.239 165 V C 1.490 177.637 176.094 0.089 0.000 1.113 165 V CA 0.657 63.004 62.300 0.079 0.000 1.137 165 V CB -0.520 31.352 31.823 0.081 0.000 0.865 165 V HN -0.019 nan 8.190 nan 0.000 0.482 166 M N 1.621 121.291 119.600 0.116 0.000 2.269 166 M HA 0.110 4.590 4.480 -0.000 0.000 0.350 166 M C 0.840 177.223 176.300 0.139 0.000 1.429 166 M CA 0.541 55.918 55.300 0.129 0.000 1.063 166 M CB 0.288 33.008 32.600 0.200 0.000 1.841 166 M HN 0.113 nan 8.290 nan 0.000 0.455 167 K N 1.897 122.357 120.400 0.100 0.000 2.393 167 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 167 K C 0.189 176.854 176.600 0.107 0.000 1.026 167 K CA 0.008 56.357 56.287 0.103 0.000 1.064 167 K CB -0.059 32.490 32.500 0.082 0.000 0.833 167 K HN 0.502 nan 8.250 nan 0.000 0.521 168 L N 1.013 122.295 121.223 0.098 0.000 2.397 168 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 168 L C -0.578 176.391 176.870 0.164 0.000 1.148 168 L CA -0.173 54.717 54.840 0.083 0.000 0.825 168 L CB 1.223 43.257 42.059 -0.041 0.000 1.117 168 L HN -0.186 nan 8.230 nan 0.000 0.456 169 V N 5.433 125.367 119.914 0.034 0.000 2.569 169 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 169 V C -0.777 175.259 176.094 -0.096 0.000 1.044 169 V CA -0.436 61.760 62.300 -0.174 0.000 0.874 169 V CB 1.843 33.411 31.823 -0.423 0.000 1.002 169 V HN 0.899 nan 8.190 nan 0.000 0.424 170 E N 5.172 125.324 120.200 -0.079 0.000 2.130 170 E HA 0.380 4.730 4.350 -0.000 0.000 0.284 170 E C -0.823 175.692 176.600 -0.143 0.000 1.018 170 E CA -0.448 55.933 56.400 -0.032 0.000 0.817 170 E CB 1.969 31.719 29.700 0.083 0.000 1.078 170 E HN 0.562 nan 8.360 nan 0.000 0.396 171 V N 5.829 125.703 119.914 -0.065 0.000 2.304 171 V HA 0.116 4.235 4.120 -0.000 0.000 0.262 171 V C 0.012 176.124 176.094 0.031 0.000 1.061 171 V CA -0.526 61.766 62.300 -0.014 0.000 0.872 171 V CB 0.050 31.906 31.823 0.055 0.000 1.077 171 V HN 0.572 nan 8.190 nan 0.000 0.480 172 I N 4.847 125.356 120.570 -0.102 0.000 2.352 172 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 172 I C 0.270 176.400 176.117 0.021 0.000 1.036 172 I CA -0.145 61.085 61.300 -0.116 0.000 1.336 172 I CB 0.895 38.664 38.000 -0.385 0.000 1.407 172 I HN 0.549 nan 8.210 nan 0.000 0.497 173 K N 4.908 125.328 120.400 0.033 0.000 2.164 173 K HA 0.540 4.860 4.320 -0.000 0.000 0.258 173 K C -0.005 176.610 176.600 0.025 0.000 0.951 173 K CA -0.441 55.862 56.287 0.026 0.000 0.844 173 K CB 1.467 33.908 32.500 -0.098 0.000 1.099 173 K HN 0.782 nan 8.250 nan 0.000 0.435 174 T N -0.269 114.310 114.554 0.042 0.000 2.936 174 T HA 0.370 4.720 4.350 -0.000 0.000 0.282 174 T C -1.568 173.133 174.700 0.002 0.000 1.003 174 T CA -1.689 60.429 62.100 0.031 0.000 1.005 174 T CB 1.313 70.204 68.868 0.039 0.000 1.097 174 T HN 0.436 nan 8.240 nan 0.000 0.532 175 P HA -0.059 nan 4.420 nan 0.000 0.221 175 P C 1.212 178.505 177.300 -0.012 0.000 1.145 175 P CA 1.172 64.263 63.100 -0.015 0.000 0.795 175 P CB -0.009 31.682 31.700 -0.015 0.000 0.775 176 M N -1.772 117.825 119.600 -0.004 0.000 2.516 176 M HA 0.072 4.552 4.480 -0.000 0.000 0.259 176 M C 0.691 177.000 176.300 0.017 0.000 1.146 176 M CA 0.419 55.719 55.300 0.001 0.000 1.122 176 M CB -0.552 32.045 32.600 -0.005 0.000 1.341 176 M HN -0.275 nan 8.290 nan 0.000 0.478 177 T N 2.329 116.901 114.554 0.031 0.000 2.905 177 T HA 0.058 4.408 4.350 -0.000 0.000 0.299 177 T C 0.577 175.302 174.700 0.041 0.000 1.024 177 T CA -0.085 62.048 62.100 0.054 0.000 1.151 177 T CB 0.218 69.130 68.868 0.073 0.000 0.987 177 T HN 0.434 nan 8.240 nan 0.000 0.535 178 S N 2.908 118.642 115.700 0.056 0.000 2.603 178 S HA 0.156 4.626 4.470 -0.000 0.000 0.268 178 S C 1.273 175.928 174.600 0.091 0.000 1.317 178 S CA -0.825 57.408 58.200 0.055 0.000 1.012 178 S CB 1.134 64.365 63.200 0.051 0.000 0.926 178 S HN 0.670 nan 8.310 nan 0.000 0.539 179 Q N 1.634 121.483 119.800 0.082 0.000 2.084 179 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 179 Q C 2.028 178.140 176.000 0.186 0.000 0.978 179 Q CA 2.176 58.059 55.803 0.133 0.000 0.844 179 Q CB -0.467 28.325 28.738 0.089 0.000 0.898 179 Q HN 0.889 nan 8.270 nan 0.000 0.426 180 K N -1.189 119.282 120.400 0.118 0.000 2.103 180 K HA -0.118 4.201 4.320 -0.000 0.000 0.207 180 K C 1.703 178.363 176.600 0.101 0.000 1.048 180 K CA 1.740 58.086 56.287 0.099 0.000 0.930 180 K CB -0.239 32.303 32.500 0.069 0.000 0.716 180 K HN 0.239 nan 8.250 nan 0.000 0.444 181 T N 0.496 115.117 114.554 0.111 0.000 2.995 181 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 181 T C 1.107 175.890 174.700 0.138 0.000 1.091 181 T CA 0.834 62.993 62.100 0.098 0.000 1.128 181 T CB -0.216 68.703 68.868 0.084 0.000 0.891 181 T HN 0.271 nan 8.240 nan 0.000 0.492 182 F N 2.100 122.066 119.950 0.027 0.000 2.074 182 F HA 0.104 4.631 4.527 -0.000 0.000 0.290 182 F C 2.213 178.035 175.800 0.038 0.000 1.118 182 F CA 1.111 59.127 58.000 0.027 0.000 1.199 182 F CB -0.439 38.575 39.000 0.023 0.000 1.012 182 F HN 0.035 nan 8.300 nan 0.000 0.472 183 E N -0.495 119.677 120.200 -0.047 0.000 2.273 183 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 183 E C 2.307 178.845 176.600 -0.103 0.000 1.002 183 E CA 1.235 57.553 56.400 -0.136 0.000 0.828 183 E CB -0.265 29.456 29.700 0.035 0.000 0.747 183 E HN 0.333 nan 8.360 nan 0.000 0.491 184 S N -0.074 115.604 115.700 -0.037 0.000 2.377 184 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 184 S C 1.759 176.371 174.600 0.019 0.000 1.030 184 S CA 0.414 58.620 58.200 0.010 0.000 0.970 184 S CB 0.100 63.319 63.200 0.032 0.000 0.830 184 S HN 0.182 nan 8.310 nan 0.000 0.473 185 L N 0.852 122.057 121.223 -0.030 0.000 2.313 185 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 185 L C 2.106 178.946 176.870 -0.050 0.000 1.119 185 L CA 0.295 55.146 54.840 0.018 0.000 0.809 185 L CB -0.262 41.792 42.059 -0.007 0.000 0.933 185 L HN 0.207 nan 8.230 nan 0.000 0.449 186 V N -0.249 119.536 119.914 -0.214 0.000 2.255 186 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 186 V C 2.091 178.137 176.094 -0.080 0.000 1.038 186 V CA 1.803 63.965 62.300 -0.230 0.000 1.008 186 V CB -0.398 31.197 31.823 -0.380 0.000 0.645 186 V HN 0.412 nan 8.190 nan 0.000 0.449 187 D N 0.005 120.386 120.400 -0.032 0.000 2.106 187 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 187 D C 1.944 178.311 176.300 0.111 0.000 0.997 187 D CA 1.591 55.613 54.000 0.037 0.000 0.834 187 D CB -0.522 40.315 40.800 0.062 0.000 0.956 187 D HN 0.413 nan 8.370 nan 0.000 0.448 188 F N 2.033 121.987 119.950 0.007 0.000 2.154 188 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 188 F C 2.392 178.205 175.800 0.022 0.000 1.087 188 F CA 1.198 59.219 58.000 0.034 0.000 1.274 188 F CB -0.387 38.613 39.000 0.001 0.000 1.009 188 F HN -0.178 nan 8.300 nan 0.000 0.485 189 S N 0.316 115.930 115.700 -0.145 0.000 2.356 189 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 189 S C 1.955 176.459 174.600 -0.159 0.000 1.032 189 S CA 1.543 59.608 58.200 -0.224 0.000 1.005 189 S CB -0.277 62.842 63.200 -0.135 0.000 0.867 189 S HN 0.425 nan 8.310 nan 0.000 0.449 190 K N 1.428 121.777 120.400 -0.085 0.000 2.057 190 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 190 K C 2.367 178.946 176.600 -0.035 0.000 1.049 190 K CA 1.174 57.428 56.287 -0.055 0.000 0.931 190 K CB -0.358 32.117 32.500 -0.042 0.000 0.714 190 K HN 0.331 nan 8.250 nan 0.000 0.440 191 A N 1.339 124.156 122.820 -0.004 0.000 2.076 191 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 191 A C 1.963 179.594 177.584 0.078 0.000 1.160 191 A CA 1.244 53.335 52.037 0.090 0.000 0.653 191 A CB -0.530 18.632 19.000 0.271 0.000 0.801 191 A HN 0.192 nan 8.150 nan 0.000 0.455 192 L N -1.748 119.402 121.223 -0.122 0.000 2.554 192 L HA 0.174 4.514 4.340 -0.000 0.000 0.226 192 L C 1.734 178.590 176.870 -0.023 0.000 1.137 192 L CA 0.584 55.346 54.840 -0.129 0.000 0.863 192 L CB -0.092 41.781 42.059 -0.310 0.000 0.985 192 L HN 0.578 nan 8.230 nan 0.000 0.451 193 G N -0.417 108.374 108.800 -0.015 0.000 2.157 193 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 193 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 193 G C 0.279 175.189 174.900 0.018 0.000 0.979 193 G CA -0.145 44.959 45.100 0.007 0.000 0.650 193 G HN 0.127 nan 8.290 nan 0.000 0.529 194 K N -0.002 120.405 120.400 0.012 0.000 2.148 194 K HA 0.562 4.882 4.320 -0.000 0.000 0.239 194 K C -0.355 176.288 176.600 0.071 0.000 1.018 194 K CA -0.707 55.610 56.287 0.051 0.000 0.923 194 K CB 0.922 33.452 32.500 0.050 0.000 1.117 194 K HN 0.459 nan 8.250 nan 0.000 0.477 195 H N 1.979 121.036 119.070 -0.022 0.000 2.708 195 H HA 0.279 4.835 4.556 -0.000 0.000 0.320 195 H C -2.296 173.012 175.328 -0.034 0.000 0.991 195 H CA -2.077 53.956 56.048 -0.026 0.000 1.243 195 H CB 1.585 31.340 29.762 -0.012 0.000 1.446 195 H HN 0.204 nan 8.280 nan 0.000 0.502 196 P HA 0.044 nan 4.420 nan 0.000 0.280 196 P C -0.726 176.621 177.300 0.079 0.000 1.244 196 P CA -0.258 62.887 63.100 0.075 0.000 0.784 196 P CB 2.092 33.791 31.700 -0.000 0.000 0.913 197 V N -0.367 119.564 119.914 0.027 0.000 3.001 197 V HA 0.726 4.846 4.120 -0.000 0.000 0.314 197 V C -0.222 175.932 176.094 0.099 0.000 1.099 197 V CA -1.013 61.313 62.300 0.044 0.000 0.989 197 V CB 1.634 33.455 31.823 -0.003 0.000 1.040 197 V HN 0.593 nan 8.190 nan 0.000 0.434 198 S N 1.217 117.000 115.700 0.137 0.000 2.565 198 S HA 0.805 5.275 4.470 -0.000 0.000 0.290 198 S C -0.671 173.980 174.600 0.084 0.000 1.150 198 S CA -0.171 58.130 58.200 0.169 0.000 1.058 198 S CB 1.033 64.360 63.200 0.211 0.000 1.032 198 S HN 1.667 nan 8.310 nan 0.000 0.510 199 C N 4.730 124.067 119.300 0.062 0.000 3.241 199 C HA 0.518 4.978 4.460 -0.000 0.000 0.348 199 C C -0.639 174.385 174.990 0.057 0.000 1.180 199 C CA -0.799 58.257 59.018 0.064 0.000 1.273 199 C CB 0.793 28.597 27.740 0.107 0.000 1.620 199 C HN 1.082 nan 8.230 nan 0.000 0.510 200 K N 1.622 122.061 120.400 0.066 0.000 2.132 200 K HA 0.161 4.481 4.320 -0.000 0.000 0.240 200 K C -0.030 176.663 176.600 0.154 0.000 1.036 200 K CA -0.063 56.264 56.287 0.066 0.000 0.888 200 K CB 0.342 32.865 32.500 0.037 0.000 1.071 200 K HN 0.681 nan 8.250 nan 0.000 0.502 201 D N 1.647 122.131 120.400 0.140 0.000 2.934 201 D HA -0.018 4.622 4.640 -0.000 0.000 0.237 201 D C -0.780 175.600 176.300 0.134 0.000 1.158 201 D CA -0.147 53.986 54.000 0.222 0.000 0.971 201 D CB -0.568 40.325 40.800 0.156 0.000 1.123 201 D HN 0.422 nan 8.370 nan 0.000 0.467 202 T N -0.083 114.545 114.554 0.123 0.000 2.799 202 T HA 0.460 4.809 4.350 -0.000 0.000 0.286 202 T C -2.381 172.222 174.700 -0.162 0.000 0.973 202 T CA -1.967 60.124 62.100 -0.015 0.000 1.035 202 T CB 1.581 70.444 68.868 -0.009 0.000 0.932 202 T HN 0.031 nan 8.240 nan 0.000 0.469 203 P HA 0.042 nan 4.420 nan 0.000 0.263 203 P C 1.225 178.246 177.300 -0.465 0.000 1.162 203 P CA 1.220 64.098 63.100 -0.369 0.000 0.758 203 P CB -0.036 31.427 31.700 -0.395 0.000 0.773 204 G N 2.115 110.688 108.800 -0.379 0.000 2.228 204 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.270 204 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.270 204 G C 0.512 175.345 174.900 -0.110 0.000 0.976 204 G CA 0.492 45.542 45.100 -0.083 0.000 0.636 204 G HN 0.444 nan 8.290 nan 0.000 0.542 205 F N -1.830 118.154 119.950 0.057 0.000 2.640 205 F HA -0.350 4.177 4.527 -0.000 0.000 0.227 205 F C 2.271 178.116 175.800 0.075 0.000 1.481 205 F CA 1.836 59.874 58.000 0.063 0.000 1.964 205 F CB -1.738 37.318 39.000 0.092 0.000 0.564 205 F HN 0.216 nan 8.300 nan 0.000 0.224 206 I N -1.597 119.201 120.570 0.380 0.000 3.904 206 I HA -0.036 4.134 4.170 -0.000 0.000 0.235 206 I C 1.931 178.172 176.117 0.208 0.000 1.062 206 I CA 0.677 62.110 61.300 0.222 0.000 1.574 206 I CB -0.680 37.427 38.000 0.178 0.000 1.503 206 I HN 0.277 nan 8.210 nan 0.000 0.463 207 V N 1.956 122.015 119.914 0.243 0.000 2.220 207 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 207 V C 2.101 178.341 176.094 0.243 0.000 1.056 207 V CA 2.262 64.665 62.300 0.171 0.000 1.016 207 V CB -1.070 30.784 31.823 0.052 0.000 0.639 207 V HN 0.456 nan 8.190 nan 0.000 0.446 208 N N -0.170 118.764 118.700 0.390 0.000 2.289 208 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 208 N C 1.954 177.710 175.510 0.410 0.000 1.016 208 N CA 1.187 54.476 53.050 0.398 0.000 0.872 208 N CB -0.478 38.284 38.487 0.458 0.000 0.973 208 N HN 0.352 nan 8.380 nan 0.000 0.433 209 R N 1.251 121.923 120.500 0.286 0.000 2.096 209 R HA 0.065 4.405 4.340 -0.000 0.000 0.235 209 R C 1.819 178.191 176.300 0.121 0.000 1.127 209 R CA 1.090 57.253 56.100 0.105 0.000 0.968 209 R CB -0.422 29.881 30.300 0.005 0.000 0.861 209 R HN 0.244 nan 8.270 nan 0.000 0.440 210 L N -0.727 120.582 121.223 0.143 0.000 2.513 210 L HA 0.154 4.494 4.340 -0.000 0.000 0.222 210 L C 1.757 178.732 176.870 0.175 0.000 1.096 210 L CA 0.005 54.917 54.840 0.121 0.000 0.857 210 L CB -0.050 42.048 42.059 0.066 0.000 1.026 210 L HN 0.163 nan 8.230 nan 0.000 0.469 211 L N -0.986 120.361 121.223 0.207 0.000 2.221 211 L HA 0.034 4.374 4.340 -0.000 0.000 0.202 211 L C 2.262 179.282 176.870 0.251 0.000 1.074 211 L CA 0.991 55.979 54.840 0.246 0.000 0.795 211 L CB 0.074 42.237 42.059 0.174 0.000 0.960 211 L HN -0.133 nan 8.230 nan 0.000 0.458 212 V N 1.573 121.642 119.914 0.258 0.000 2.255 212 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 212 V C -0.310 175.911 176.094 0.211 0.000 1.051 212 V CA 2.300 64.729 62.300 0.216 0.000 1.018 212 V CB -2.318 29.672 31.823 0.279 0.000 0.641 212 V HN 0.398 nan 8.190 nan 0.000 0.445 213 P HA -0.235 nan 4.420 nan 0.000 0.215 213 P C 1.712 179.107 177.300 0.158 0.000 1.153 213 P CA 1.942 65.189 63.100 0.245 0.000 0.853 213 P CB -0.253 31.588 31.700 0.236 0.000 0.788 214 Y N 1.410 121.761 120.300 0.086 0.000 2.181 214 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 214 Y C 2.253 178.161 175.900 0.013 0.000 1.146 214 Y CA 1.203 59.333 58.100 0.050 0.000 1.164 214 Y CB -1.518 36.976 38.460 0.057 0.000 0.982 214 Y HN -0.236 nan 8.280 nan 0.000 0.515 215 L N -0.516 120.384 121.223 -0.538 0.000 2.083 215 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 215 L C 2.467 179.125 176.870 -0.353 0.000 1.083 215 L CA 1.069 55.534 54.840 -0.624 0.000 0.752 215 L CB -0.538 41.328 42.059 -0.321 0.000 0.899 215 L HN 0.285 nan 8.230 nan 0.000 0.433 216 M N -0.875 118.639 119.600 -0.144 0.000 2.132 216 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 216 M C 2.199 178.472 176.300 -0.046 0.000 1.065 216 M CA 1.426 56.698 55.300 -0.047 0.000 1.122 216 M CB -0.921 31.701 32.600 0.037 0.000 1.365 216 M HN 0.176 nan 8.290 nan 0.000 0.411 217 E N 0.353 120.528 120.200 -0.042 0.000 2.204 217 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 217 E C 2.035 178.618 176.600 -0.029 0.000 0.990 217 E CA 1.300 57.701 56.400 0.001 0.000 0.821 217 E CB -0.173 29.564 29.700 0.062 0.000 0.750 217 E HN 0.475 nan 8.360 nan 0.000 0.477 218 A N 0.828 123.545 122.820 -0.171 0.000 1.929 218 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 218 A C 2.266 179.794 177.584 -0.093 0.000 1.176 218 A CA 0.667 52.566 52.037 -0.229 0.000 0.628 218 A CB -0.407 18.228 19.000 -0.608 0.000 0.816 218 A HN 0.141 nan 8.150 nan 0.000 0.444 219 I N -0.786 119.726 120.570 -0.097 0.000 2.252 219 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 219 I C 2.719 178.967 176.117 0.219 0.000 1.102 219 I CA 1.151 62.549 61.300 0.163 0.000 1.385 219 I CB -0.335 37.755 38.000 0.150 0.000 1.064 219 I HN 0.285 nan 8.210 nan 0.000 0.414 220 R N 0.540 121.108 120.500 0.114 0.000 2.096 220 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 220 R C 2.364 178.725 176.300 0.103 0.000 1.127 220 R CA 1.230 57.387 56.100 0.095 0.000 0.968 220 R CB -0.493 29.841 30.300 0.057 0.000 0.861 220 R HN 0.359 nan 8.270 nan 0.000 0.440 221 L N 0.119 121.414 121.223 0.120 0.000 2.131 221 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 221 L C 2.290 179.264 176.870 0.174 0.000 1.092 221 L CA 1.284 56.198 54.840 0.124 0.000 0.759 221 L CB -0.237 41.894 42.059 0.121 0.000 0.903 221 L HN 0.134 nan 8.230 nan 0.000 0.435 222 Y N 0.913 121.271 120.300 0.096 0.000 2.153 222 Y HA -0.189 4.360 4.550 -0.000 0.000 0.289 222 Y C 2.366 178.283 175.900 0.029 0.000 1.127 222 Y CA 1.792 59.930 58.100 0.063 0.000 1.131 222 Y CB -0.301 38.205 38.460 0.077 0.000 0.995 222 Y HN 0.258 nan 8.280 nan 0.000 0.505 223 E N -0.076 120.109 120.200 -0.026 0.000 2.209 223 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 223 E C 2.045 178.575 176.600 -0.117 0.000 0.993 223 E CA 0.987 57.307 56.400 -0.134 0.000 0.819 223 E CB -0.205 29.499 29.700 0.006 0.000 0.745 223 E HN 0.373 nan 8.360 nan 0.000 0.477 224 R N -0.343 120.126 120.500 -0.051 0.000 2.313 224 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 224 R C 1.073 177.342 176.300 -0.052 0.000 0.958 224 R CA 0.609 56.689 56.100 -0.033 0.000 1.047 224 R CB 0.085 30.389 30.300 0.007 0.000 0.955 224 R HN 0.277 nan 8.270 nan 0.000 0.481 225 G N 0.512 109.250 108.800 -0.103 0.000 2.155 225 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 225 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 225 G C 0.294 175.180 174.900 -0.024 0.000 0.983 225 G CA 0.616 45.660 45.100 -0.094 0.000 0.676 225 G HN 0.391 nan 8.290 nan 0.000 0.528 226 D N 0.200 120.607 120.400 0.013 0.000 2.277 226 D HA 0.407 5.047 4.640 -0.000 0.000 0.208 226 D C 1.402 177.737 176.300 0.059 0.000 0.962 226 D CA 1.724 55.746 54.000 0.037 0.000 0.865 226 D CB 0.243 41.071 40.800 0.047 0.000 0.939 226 D HN 1.251 nan 8.370 nan 0.000 0.510 227 A N -0.247 122.630 122.820 0.096 0.000 2.586 227 A HA 0.479 4.799 4.320 -0.000 0.000 0.291 227 A C -0.475 177.221 177.584 0.186 0.000 1.062 227 A CA -0.544 51.561 52.037 0.113 0.000 0.666 227 A CB 0.818 19.884 19.000 0.110 0.000 1.281 227 A HN 0.006 nan 8.150 nan 0.000 0.421 228 S N 0.316 116.101 115.700 0.142 0.000 2.632 228 S HA 0.405 4.875 4.470 -0.000 0.000 0.267 228 S C 0.897 175.492 174.600 -0.008 0.000 1.276 228 S CA 0.293 58.579 58.200 0.144 0.000 0.998 228 S CB 1.190 64.436 63.200 0.077 0.000 0.953 228 S HN 0.770 nan 8.310 nan 0.000 0.547 229 K N 0.692 120.866 120.400 -0.376 0.000 2.032 229 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 229 K C 1.972 178.477 176.600 -0.158 0.000 1.048 229 K CA 2.061 57.844 56.287 -0.840 0.000 0.927 229 K CB -0.272 31.381 32.500 -1.412 0.000 0.712 229 K HN 0.709 nan 8.250 nan 0.000 0.441 230 E N 0.763 120.941 120.200 -0.037 0.000 2.051 230 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 230 E C 1.706 178.347 176.600 0.067 0.000 0.991 230 E CA 1.521 57.958 56.400 0.061 0.000 0.799 230 E CB -0.256 29.464 29.700 0.034 0.000 0.748 230 E HN 0.266 nan 8.360 nan 0.000 0.449 231 D N 0.161 120.594 120.400 0.055 0.000 2.117 231 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 231 D C 2.020 178.371 176.300 0.086 0.000 0.987 231 D CA 0.744 54.779 54.000 0.060 0.000 0.829 231 D CB -0.215 40.617 40.800 0.054 0.000 0.961 231 D HN 0.177 nan 8.370 nan 0.000 0.460 232 I N 1.224 121.873 120.570 0.131 0.000 2.208 232 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 232 I C 1.913 178.123 176.117 0.154 0.000 1.097 232 I CA 1.124 62.526 61.300 0.170 0.000 1.363 232 I CB -0.164 38.023 38.000 0.312 0.000 1.051 232 I HN -0.084 nan 8.210 nan 0.000 0.413 233 D N 0.445 120.964 120.400 0.198 0.000 2.097 233 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 233 D C 2.226 178.582 176.300 0.094 0.000 0.989 233 D CA 1.751 55.850 54.000 0.166 0.000 0.827 233 D CB -0.422 40.499 40.800 0.201 0.000 0.966 233 D HN 0.280 nan 8.370 nan 0.000 0.456 234 T N 1.205 115.800 114.554 0.069 0.000 2.720 234 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 234 T C 2.017 176.728 174.700 0.017 0.000 1.037 234 T CA 1.630 63.749 62.100 0.033 0.000 1.144 234 T CB -0.374 68.508 68.868 0.023 0.000 0.864 234 T HN 0.203 nan 8.240 nan 0.000 0.444 235 A N 2.367 125.201 122.820 0.024 0.000 1.859 235 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 235 A C 2.308 179.864 177.584 -0.046 0.000 1.209 235 A CA 2.032 54.068 52.037 -0.001 0.000 0.639 235 A CB -0.718 18.294 19.000 0.021 0.000 0.835 235 A HN 0.321 nan 8.150 nan 0.000 0.450 236 M N -0.535 119.045 119.600 -0.034 0.000 2.159 236 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 236 M C 1.945 178.159 176.300 -0.143 0.000 1.063 236 M CA 1.533 56.750 55.300 -0.139 0.000 1.110 236 M CB -1.341 31.269 32.600 0.017 0.000 1.374 236 M HN 0.428 nan 8.290 nan 0.000 0.411 237 K N 0.347 120.737 120.400 -0.017 0.000 1.973 237 K HA -0.070 4.250 4.320 -0.000 0.000 0.212 237 K C 2.015 178.595 176.600 -0.032 0.000 1.047 237 K CA 1.237 57.528 56.287 0.006 0.000 0.937 237 K CB -0.245 32.273 32.500 0.030 0.000 0.721 237 K HN 0.283 nan 8.250 nan 0.000 0.440 238 L N -0.764 120.439 121.223 -0.034 0.000 2.240 238 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 238 L C 2.385 179.217 176.870 -0.063 0.000 1.106 238 L CA 0.881 55.698 54.840 -0.037 0.000 0.793 238 L CB -0.438 41.607 42.059 -0.023 0.000 0.927 238 L HN 0.336 nan 8.230 nan 0.000 0.446 239 G N -0.234 108.512 108.800 -0.092 0.000 2.426 239 G HA2 0.023 3.983 3.960 -0.000 0.000 0.214 239 G HA3 0.023 3.983 3.960 -0.000 0.000 0.214 239 G C 1.466 176.260 174.900 -0.177 0.000 1.156 239 G CA 0.749 45.780 45.100 -0.114 0.000 0.802 239 G HN 0.413 nan 8.290 nan 0.000 0.534 240 A N -1.010 121.633 122.820 -0.294 0.000 2.419 240 A HA 0.523 4.842 4.320 -0.000 0.000 0.233 240 A C 1.769 179.200 177.584 -0.256 0.000 1.217 240 A CA 1.136 52.919 52.037 -0.424 0.000 0.944 240 A CB 0.031 18.424 19.000 -1.013 0.000 1.025 240 A HN 1.535 nan 8.150 nan 0.000 0.524 241 G N -1.076 107.643 108.800 -0.135 0.000 2.147 241 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.244 241 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.244 241 G C -0.122 174.866 174.900 0.147 0.000 1.005 241 G CA 0.290 45.393 45.100 0.004 0.000 0.713 241 G HN 0.338 nan 8.290 nan 0.000 0.515 242 Y N -0.360 119.925 120.300 -0.024 0.000 2.397 242 Y HA 0.317 4.867 4.550 -0.000 0.000 0.335 242 Y C -0.406 175.487 175.900 -0.012 0.000 1.213 242 Y CA -1.869 56.219 58.100 -0.020 0.000 1.391 242 Y CB 0.279 38.735 38.460 -0.007 0.000 1.293 242 Y HN -0.022 nan 8.280 nan 0.000 0.557 243 P HA -0.095 nan 4.420 nan 0.000 0.216 243 P C -0.187 177.138 177.300 0.042 0.000 1.153 243 P CA 1.828 64.955 63.100 0.046 0.000 0.848 243 P CB 0.351 32.045 31.700 -0.009 0.000 0.787 244 M N -2.166 117.473 119.600 0.066 0.000 2.619 244 M HA 0.479 4.959 4.480 -0.000 0.000 0.297 244 M C 0.370 176.755 176.300 0.143 0.000 1.229 244 M CA -0.962 54.378 55.300 0.067 0.000 0.860 244 M CB 2.257 34.864 32.600 0.012 0.000 1.741 244 M HN -0.248 nan 8.290 nan 0.000 0.462 245 G N 0.768 109.652 108.800 0.141 0.000 2.572 245 G HA2 0.377 4.337 3.960 -0.000 0.000 0.261 245 G HA3 0.377 4.337 3.960 -0.000 0.000 0.261 245 G C -1.861 173.106 174.900 0.112 0.000 1.197 245 G CA -1.176 44.021 45.100 0.162 0.000 0.870 245 G HN 0.499 nan 8.290 nan 0.000 0.548 246 P HA -0.119 nan 4.420 nan 0.000 0.221 246 P C 1.117 178.185 177.300 -0.387 0.000 1.145 246 P CA 1.101 64.028 63.100 -0.290 0.000 0.795 246 P CB 0.122 31.446 31.700 -0.627 0.000 0.775 247 F N 0.747 120.671 119.950 -0.044 0.000 2.270 247 F HA 0.041 4.568 4.527 -0.000 0.000 0.295 247 F C 2.541 178.474 175.800 0.221 0.000 1.087 247 F CA 0.939 58.888 58.000 -0.085 0.000 1.365 247 F CB -1.030 37.809 39.000 -0.267 0.000 1.056 247 F HN -0.085 nan 8.300 nan 0.000 0.506 248 E N 0.143 120.613 120.200 0.450 0.000 2.031 248 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 248 E C 2.100 178.889 176.600 0.315 0.000 0.994 248 E CA 1.219 57.871 56.400 0.419 0.000 0.800 248 E CB -0.457 29.390 29.700 0.244 0.000 0.752 248 E HN 0.169 nan 8.360 nan 0.000 0.447 249 L N 1.012 122.356 121.223 0.201 0.000 2.042 249 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 249 L C 2.025 179.031 176.870 0.227 0.000 1.076 249 L CA 1.496 56.446 54.840 0.184 0.000 0.749 249 L CB -0.355 41.771 42.059 0.111 0.000 0.893 249 L HN 0.151 nan 8.230 nan 0.000 0.432 250 L N -0.816 120.516 121.223 0.182 0.000 2.012 250 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 250 L C 2.203 179.216 176.870 0.239 0.000 1.073 250 L CA 1.564 56.522 54.840 0.195 0.000 0.748 250 L CB -0.672 41.533 42.059 0.245 0.000 0.891 250 L HN 0.283 nan 8.230 nan 0.000 0.431 251 D N -1.464 119.131 120.400 0.326 0.000 2.219 251 D HA -0.217 4.422 4.640 -0.000 0.000 0.205 251 D C 1.814 178.195 176.300 0.136 0.000 0.970 251 D CA 1.016 55.157 54.000 0.234 0.000 0.851 251 D CB -0.006 41.014 40.800 0.368 0.000 0.943 251 D HN 0.322 nan 8.370 nan 0.000 0.488 252 Y N 1.471 121.813 120.300 0.071 0.000 2.153 252 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 252 Y C 2.130 178.048 175.900 0.029 0.000 1.127 252 Y CA 1.251 59.372 58.100 0.035 0.000 1.131 252 Y CB -0.298 38.205 38.460 0.072 0.000 0.995 252 Y HN -0.089 nan 8.280 nan 0.000 0.505 253 V N -1.181 118.792 119.914 0.099 0.000 3.380 253 V HA 0.330 4.450 4.120 -0.000 0.000 0.268 253 V C 0.868 176.937 176.094 -0.041 0.000 1.168 253 V CA 0.453 62.749 62.300 -0.006 0.000 1.156 253 V CB -1.368 30.506 31.823 0.085 0.000 0.785 253 V HN 0.710 nan 8.190 nan 0.000 0.487 254 G N 0.182 108.968 108.800 -0.024 0.000 3.295 254 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 254 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 254 G C -0.156 174.691 174.900 -0.087 0.000 0.958 254 G CA -0.054 45.020 45.100 -0.045 0.000 0.787 254 G HN 0.368 nan 8.290 nan 0.000 0.523 255 L N 1.799 122.976 121.223 -0.077 0.000 2.017 255 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 255 L C 2.950 179.614 176.870 -0.343 0.000 1.073 255 L CA 1.981 56.735 54.840 -0.142 0.000 0.745 255 L CB -0.572 41.412 42.059 -0.125 0.000 0.894 255 L HN 0.867 nan 8.230 nan 0.000 0.432 256 D N -0.412 119.650 120.400 -0.564 0.000 2.116 256 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 256 D C 1.758 177.405 176.300 -1.088 0.000 0.998 256 D CA 2.119 55.494 54.000 -1.043 0.000 0.836 256 D CB -0.711 39.163 40.800 -1.543 0.000 0.951 256 D HN 0.274 nan 8.370 nan 0.000 0.449 257 T N 0.968 115.187 114.554 -0.559 0.000 2.580 257 T HA -0.179 4.170 4.350 -0.000 0.000 0.265 257 T C 2.125 176.657 174.700 -0.279 0.000 1.063 257 T CA 2.771 64.713 62.100 -0.263 0.000 1.170 257 T CB -0.997 67.803 68.868 -0.114 0.000 0.863 257 T HN 0.283 nan 8.240 nan 0.000 0.418 258 T N 2.019 116.433 114.554 -0.234 0.000 2.564 258 T HA -0.274 4.075 4.350 -0.000 0.000 0.264 258 T C 1.909 176.450 174.700 -0.265 0.000 1.100 258 T CA 2.090 64.071 62.100 -0.197 0.000 1.171 258 T CB -0.480 68.314 68.868 -0.125 0.000 0.863 258 T HN 0.482 nan 8.240 nan 0.000 0.430 259 K N 0.165 120.365 120.400 -0.334 0.000 2.034 259 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 259 K C 2.026 178.479 176.600 -0.244 0.000 1.051 259 K CA 1.944 58.042 56.287 -0.316 0.000 0.931 259 K CB -0.432 31.826 32.500 -0.404 0.000 0.715 259 K HN 0.250 nan 8.250 nan 0.000 0.446 260 F N 0.903 120.737 119.950 -0.194 0.000 2.184 260 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 260 F C 2.090 177.723 175.800 -0.278 0.000 1.076 260 F CA 0.935 58.818 58.000 -0.196 0.000 1.295 260 F CB -0.628 38.265 39.000 -0.178 0.000 1.026 260 F HN 0.070 nan 8.300 nan 0.000 0.494 261 I N -0.962 119.473 120.570 -0.225 0.000 2.277 261 I HA -0.172 3.997 4.170 -0.000 0.000 0.243 261 I C 2.312 177.921 176.117 -0.847 0.000 1.094 261 I CA 0.766 61.704 61.300 -0.604 0.000 1.393 261 I CB -0.883 36.690 38.000 -0.712 0.000 1.078 261 I HN -0.141 nan 8.210 nan 0.000 0.417 262 V N 0.686 120.292 119.914 -0.513 0.000 2.427 262 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 262 V C 1.998 178.024 176.094 -0.113 0.000 1.051 262 V CA 1.946 64.072 62.300 -0.290 0.000 1.048 262 V CB -0.816 30.941 31.823 -0.111 0.000 0.666 262 V HN 0.353 nan 8.190 nan 0.000 0.456 263 D N 0.972 121.324 120.400 -0.080 0.000 2.097 263 D HA -0.115 4.524 4.640 -0.000 0.000 0.195 263 D C 2.255 178.582 176.300 0.046 0.000 0.989 263 D CA 1.640 55.669 54.000 0.048 0.000 0.827 263 D CB -0.819 40.017 40.800 0.061 0.000 0.966 263 D HN 0.413 nan 8.370 nan 0.000 0.456 264 G N 0.381 109.140 108.800 -0.069 0.000 2.529 264 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 264 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 264 G C 1.130 176.075 174.900 0.075 0.000 1.177 264 G CA 0.864 45.935 45.100 -0.048 0.000 0.773 264 G HN 0.214 nan 8.290 nan 0.000 0.573 265 W N 0.006 121.224 121.300 -0.137 0.000 2.436 265 W HA 0.085 4.745 4.660 -0.000 0.000 0.284 265 W C 2.204 178.648 176.519 -0.126 0.000 1.225 265 W CA 0.627 57.804 57.345 -0.280 0.000 1.271 265 W CB -1.337 27.673 29.460 -0.750 0.000 1.114 265 W HN 0.423 nan 8.180 nan 0.000 0.559 266 H N 0.533 119.667 119.070 0.106 0.000 2.353 266 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 266 H C 2.053 177.445 175.328 0.107 0.000 1.090 266 H CA 2.415 58.552 56.048 0.149 0.000 1.327 266 H CB -0.254 29.580 29.762 0.121 0.000 1.383 266 H HN 0.216 nan 8.280 nan 0.000 0.508 267 E N 0.066 120.283 120.200 0.029 0.000 2.051 267 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 267 E C 1.955 178.532 176.600 -0.038 0.000 0.991 267 E CA 1.678 58.043 56.400 -0.058 0.000 0.799 267 E CB -0.100 29.598 29.700 -0.002 0.000 0.748 267 E HN 0.730 nan 8.360 nan 0.000 0.449 268 M N -1.026 118.587 119.600 0.021 0.000 2.682 268 M HA 0.127 4.607 4.480 -0.000 0.000 0.235 268 M C -0.043 176.275 176.300 0.030 0.000 1.114 268 M CA 0.859 56.172 55.300 0.022 0.000 1.053 268 M CB 0.640 33.263 32.600 0.038 0.000 1.599 268 M HN -0.184 nan 8.290 nan 0.000 0.520 269 D N 0.670 121.092 120.400 0.037 0.000 3.868 269 D HA 0.227 4.867 4.640 -0.000 0.000 0.283 269 D C 0.705 177.039 176.300 0.057 0.000 1.439 269 D CA 0.296 54.340 54.000 0.074 0.000 0.760 269 D CB 0.337 41.238 40.800 0.169 0.000 1.335 269 D HN 0.264 nan 8.370 nan 0.000 0.737 270 A N 0.295 123.058 122.820 -0.094 0.000 2.298 270 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 270 A C 1.736 179.305 177.584 -0.025 0.000 1.193 270 A CA 1.259 53.133 52.037 -0.272 0.000 0.697 270 A CB 0.072 18.913 19.000 -0.264 0.000 0.774 270 A HN 0.239 nan 8.150 nan 0.000 0.492 271 E N -0.633 119.600 120.200 0.055 0.000 2.399 271 E HA 0.015 4.365 4.350 -0.000 0.000 0.205 271 E C 0.294 176.954 176.600 0.099 0.000 0.906 271 E CA -0.243 56.204 56.400 0.079 0.000 0.998 271 E CB -0.312 29.413 29.700 0.041 0.000 1.002 271 E HN 0.581 nan 8.360 nan 0.000 0.501 272 N N 3.718 122.482 118.700 0.107 0.000 2.374 272 N HA -0.055 4.685 4.740 -0.000 0.000 0.269 272 N C -1.615 173.921 175.510 0.044 0.000 1.310 272 N CA -0.486 52.591 53.050 0.045 0.000 0.877 272 N CB 1.146 39.646 38.487 0.021 0.000 1.096 272 N HN -0.069 nan 8.380 nan 0.000 0.484 273 P HA -0.111 nan 4.420 nan 0.000 0.230 273 P C 1.234 178.515 177.300 -0.032 0.000 1.158 273 P CA 0.343 63.446 63.100 0.006 0.000 0.769 273 P CB 0.397 32.098 31.700 0.002 0.000 0.807 274 L N -0.703 120.437 121.223 -0.138 0.000 2.558 274 L HA 0.090 4.430 4.340 -0.000 0.000 0.225 274 L C 1.273 178.088 176.870 -0.091 0.000 1.128 274 L CA 1.316 56.054 54.840 -0.170 0.000 0.868 274 L CB -1.092 40.791 42.059 -0.293 0.000 1.006 274 L HN 0.012 nan 8.230 nan 0.000 0.454 275 H N -2.103 117.040 119.070 0.123 0.000 2.581 275 H HA 0.299 4.854 4.556 -0.000 0.000 0.275 275 H C -0.052 175.239 175.328 -0.062 0.000 1.126 275 H CA -0.609 55.526 56.048 0.144 0.000 1.097 275 H CB 0.445 30.382 29.762 0.291 0.000 1.626 275 H HN 0.161 nan 8.280 nan 0.000 0.565 276 Q N 3.071 122.862 119.800 -0.014 0.000 2.311 276 Q HA 0.075 4.415 4.340 -0.000 0.000 0.272 276 Q C -2.110 173.765 176.000 -0.208 0.000 1.012 276 Q CA -1.554 54.124 55.803 -0.208 0.000 0.891 276 Q CB 0.651 29.354 28.738 -0.059 0.000 1.201 276 Q HN 0.365 nan 8.270 nan 0.000 0.391 277 P HA -0.023 nan 4.420 nan 0.000 0.269 277 P C -0.482 176.781 177.300 -0.063 0.000 1.215 277 P CA -0.071 62.934 63.100 -0.160 0.000 0.780 277 P CB 0.833 32.448 31.700 -0.142 0.000 0.898 278 S N 2.279 117.969 115.700 -0.018 0.000 2.454 278 S HA 0.446 4.915 4.470 -0.000 0.000 0.306 278 S C -1.814 172.807 174.600 0.035 0.000 1.100 278 S CA -1.961 56.255 58.200 0.026 0.000 1.087 278 S CB 0.856 64.098 63.200 0.070 0.000 1.019 278 S HN 0.141 nan 8.310 nan 0.000 0.480 279 P HA -0.116 nan 4.420 nan 0.000 0.208 279 P C 1.590 178.920 177.300 0.049 0.000 1.189 279 P CA 1.505 64.626 63.100 0.034 0.000 0.931 279 P CB -0.066 31.652 31.700 0.030 0.000 0.783 280 S N -0.495 115.259 115.700 0.089 0.000 2.390 280 S HA -0.240 4.230 4.470 -0.000 0.000 0.234 280 S C 1.838 176.480 174.600 0.070 0.000 1.063 280 S CA 1.736 60.013 58.200 0.128 0.000 1.108 280 S CB -1.444 61.930 63.200 0.291 0.000 0.975 280 S HN 0.078 nan 8.310 nan 0.000 0.442 281 L N 2.248 123.532 121.223 0.102 0.000 2.127 281 L HA -0.065 4.274 4.340 -0.000 0.000 0.211 281 L C 1.615 178.455 176.870 -0.050 0.000 1.089 281 L CA 1.705 56.554 54.840 0.016 0.000 0.757 281 L CB -0.599 41.499 42.059 0.065 0.000 0.899 281 L HN 0.168 nan 8.230 nan 0.000 0.434 282 N N -0.415 118.273 118.700 -0.021 0.000 2.376 282 N HA -0.136 4.604 4.740 -0.000 0.000 0.177 282 N C 1.722 177.221 175.510 -0.019 0.000 1.024 282 N CA 0.885 53.919 53.050 -0.027 0.000 0.893 282 N CB -0.063 38.419 38.487 -0.009 0.000 0.980 282 N HN 0.466 nan 8.380 nan 0.000 0.439 283 K N 1.022 121.412 120.400 -0.016 0.000 2.103 283 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 283 K C 1.862 178.441 176.600 -0.035 0.000 1.052 283 K CA 0.549 56.827 56.287 -0.015 0.000 0.945 283 K CB 0.075 32.571 32.500 -0.007 0.000 0.722 283 K HN 0.058 nan 8.250 nan 0.000 0.443 284 L N 0.479 121.655 121.223 -0.079 0.000 2.072 284 L HA -0.132 4.207 4.340 -0.000 0.000 0.205 284 L C 2.397 179.259 176.870 -0.013 0.000 1.079 284 L CA 0.560 55.334 54.840 -0.110 0.000 0.752 284 L CB -0.367 41.526 42.059 -0.277 0.000 0.906 284 L HN -0.008 nan 8.230 nan 0.000 0.436 285 V N 0.375 120.294 119.914 0.008 0.000 2.287 285 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 285 V C 2.788 179.002 176.094 0.200 0.000 1.053 285 V CA 1.973 64.350 62.300 0.128 0.000 1.027 285 V CB -0.790 30.991 31.823 -0.070 0.000 0.646 285 V HN 0.498 nan 8.190 nan 0.000 0.447 286 A N -0.327 122.537 122.820 0.073 0.000 1.851 286 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 286 A C 1.935 179.538 177.584 0.032 0.000 1.195 286 A CA 1.863 53.935 52.037 0.058 0.000 0.622 286 A CB -0.588 18.426 19.000 0.025 0.000 0.831 286 A HN 0.643 nan 8.150 nan 0.000 0.444 287 E N 0.366 120.559 120.200 -0.011 0.000 2.461 287 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 287 E C -0.385 176.132 176.600 -0.138 0.000 1.129 287 E CA 0.026 56.392 56.400 -0.056 0.000 0.902 287 E CB -0.403 29.263 29.700 -0.056 0.000 0.963 287 E HN 0.501 nan 8.360 nan 0.000 0.503 288 N N 1.348 119.944 118.700 -0.174 0.000 2.708 288 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 288 N C -0.839 174.169 175.510 -0.836 0.000 1.097 288 N CA 1.075 53.741 53.050 -0.641 0.000 0.710 288 N CB -0.771 37.426 38.487 -0.483 0.000 1.032 288 N HN 0.327 nan 8.380 nan 0.000 0.551 289 K N 0.455 120.612 120.400 -0.405 0.000 2.319 289 K HA 0.189 4.509 4.320 -0.000 0.000 0.237 289 K C 0.336 176.890 176.600 -0.077 0.000 1.113 289 K CA -0.399 55.738 56.287 -0.250 0.000 1.072 289 K CB 0.023 32.443 32.500 -0.134 0.000 1.734 289 K HN -0.012 nan 8.250 nan 0.000 0.429 290 F N 0.957 120.844 119.950 -0.106 0.000 2.802 290 F HA 0.115 4.642 4.527 -0.000 0.000 0.300 290 F C 1.520 177.246 175.800 -0.123 0.000 1.168 290 F CA -0.097 57.827 58.000 -0.127 0.000 1.433 290 F CB -0.544 38.392 39.000 -0.106 0.000 1.115 290 F HN 0.655 nan 8.300 nan 0.000 0.582 291 G N 0.057 108.874 108.800 0.029 0.000 2.301 291 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.194 291 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.194 291 G C 0.882 175.616 174.900 -0.277 0.000 1.266 291 G CA -0.295 44.762 45.100 -0.072 0.000 1.210 291 G HN 0.048 nan 8.290 nan 0.000 0.524 292 K N 0.970 121.102 120.400 -0.446 0.000 2.103 292 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 292 K C 1.787 178.261 176.600 -0.209 0.000 1.048 292 K CA 1.647 57.619 56.287 -0.525 0.000 0.930 292 K CB -0.226 32.070 32.500 -0.340 0.000 0.716 292 K HN 0.551 nan 8.250 nan 0.000 0.444 293 K N 0.836 121.165 120.400 -0.119 0.000 3.277 293 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 293 K C -0.105 176.478 176.600 -0.029 0.000 1.182 293 K CA 0.482 56.742 56.287 -0.046 0.000 1.219 293 K CB 0.423 32.917 32.500 -0.010 0.000 1.373 293 K HN -0.155 nan 8.250 nan 0.000 0.392 294 T N -1.491 113.024 114.554 -0.064 0.000 3.415 294 T HA 0.119 4.468 4.350 -0.000 0.000 0.275 294 T C 0.941 175.614 174.700 -0.045 0.000 0.864 294 T CA 0.013 62.060 62.100 -0.088 0.000 0.796 294 T CB 0.549 69.315 68.868 -0.169 0.000 1.240 294 T HN 0.492 nan 8.240 nan 0.000 0.789 295 G N 1.747 110.540 108.800 -0.011 0.000 2.225 295 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 295 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 295 G C -0.095 174.936 174.900 0.218 0.000 0.988 295 G CA 0.617 45.779 45.100 0.104 0.000 0.625 295 G HN 0.656 nan 8.290 nan 0.000 0.527 296 E N -1.072 119.199 120.200 0.119 0.000 2.335 296 E HA 0.560 4.909 4.350 -0.000 0.000 0.280 296 E C 0.484 177.128 176.600 0.072 0.000 0.918 296 E CA -0.023 56.479 56.400 0.171 0.000 0.765 296 E CB 1.092 30.839 29.700 0.078 0.000 1.218 296 E HN 0.586 nan 8.360 nan 0.000 0.425 297 G N 2.176 111.058 108.800 0.136 0.000 3.246 297 G HA2 0.058 4.018 3.960 -0.000 0.000 0.160 297 G HA3 0.058 4.018 3.960 -0.000 0.000 0.160 297 G C -0.094 174.748 174.900 -0.095 0.000 1.458 297 G CA -0.060 45.037 45.100 -0.005 0.000 1.139 297 G HN 0.429 nan 8.290 nan 0.000 0.750 298 F N 0.365 120.345 119.950 0.049 0.000 2.714 298 F HA 0.543 5.070 4.527 -0.000 0.000 0.294 298 F C 0.069 175.638 175.800 -0.385 0.000 1.120 298 F CA -0.268 57.596 58.000 -0.226 0.000 1.398 298 F CB 0.375 39.162 39.000 -0.355 0.000 1.120 298 F HN 0.010 nan 8.300 nan 0.000 0.589 299 Y N -0.748 119.758 120.300 0.343 0.000 2.605 299 Y HA 0.456 5.005 4.550 -0.000 0.000 0.343 299 Y C -0.192 175.794 175.900 0.143 0.000 1.036 299 Y CA -2.048 56.124 58.100 0.121 0.000 1.065 299 Y CB 1.076 39.470 38.460 -0.109 0.000 1.288 299 Y HN -0.408 nan 8.280 nan 0.000 0.481 300 K N 1.161 121.625 120.400 0.106 0.000 2.156 300 K HA 0.504 4.824 4.320 -0.000 0.000 0.271 300 K C -1.472 175.083 176.600 -0.076 0.000 0.995 300 K CA -0.433 55.924 56.287 0.116 0.000 0.890 300 K CB 0.979 33.515 32.500 0.060 0.000 1.073 300 K HN 0.469 nan 8.250 nan 0.000 0.454 301 Y N 0.914 121.258 120.300 0.073 0.000 2.876 301 Y HA 0.231 4.780 4.550 -0.000 0.000 0.318 301 Y C -0.213 175.710 175.900 0.038 0.000 1.275 301 Y CA -1.230 56.906 58.100 0.060 0.000 1.144 301 Y CB 0.255 38.761 38.460 0.077 0.000 1.376 301 Y HN 0.645 nan 8.280 nan 0.000 0.589 302 K N 0.000 120.544 120.400 0.240 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.365 56.287 0.130 0.000 0.838 302 K CB 0.000 32.564 32.500 0.106 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543