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 1g5i_1_A DATA FIRST_RESID 41 DATA SEQUENCE EALVDLCRRR HFLSGTPQQL STAALLSGCH ARFGPLGVEL RKNLASQWWS DATA SEQUENCE SMVVFREQVF AVDSLHQEPG SSQPRDSAFR LVSPESIREI LQDXXXSKEQ DATA SEQUENCE LVAFLENLLK TSGKLRATLL HGALEHYVNC LDLVNRKLPF GLAQIGVCFH DATA SEQUENCE PVSXXXXXXX XXTRVGEKTE ASLVWFTPTR TSSQWLDFWL RHRLLWWRKF DATA SEQUENCE AMSPSNFSSA DCQDELGRKG SKLYYSFPWG KEPIETLWNL GDQELLHTYP DATA SEQUENCE GNVSTIQGRD GRKNVVPCVL SVSGDVDLGT LAYLYDSFQL XXXXXXXXXX DATA SEQUENCE XXRKVLKLHP CLAPIKVALD VGKGPTVELR QVCQGLLNEL LENGISVWPG DATA SEQUENCE YSETVHSSLE QLHSKYDEMS VLFSVLVTET TLENGLIQLR SRDTTMKEMM DATA SEQUENCE HISKLRDFLV KYLASASNVA AALDHHHHH 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.577 176.600 -0.038 0.000 1.382 41 E CA 0.000 56.418 56.400 0.030 0.000 0.976 41 E CB 0.000 29.714 29.700 0.024 0.000 0.812 42 A N 1.974 124.767 122.820 -0.045 0.000 1.933 42 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 42 A C 2.027 179.393 177.584 -0.363 0.000 1.175 42 A CA 1.434 53.402 52.037 -0.115 0.000 0.628 42 A CB -0.584 18.420 19.000 0.007 0.000 0.814 42 A HN 0.363 nan 8.150 nan 0.000 0.444 43 L N 0.054 120.957 121.223 -0.533 0.000 2.005 43 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 43 L C 2.429 179.017 176.870 -0.470 0.000 1.072 43 L CA 2.045 56.397 54.840 -0.813 0.000 0.744 43 L CB -0.889 40.685 42.059 -0.809 0.000 0.895 43 L HN 0.258 nan 8.230 nan 0.000 0.433 44 V N 0.602 120.342 119.914 -0.289 0.000 2.343 44 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 44 V C 2.342 178.363 176.094 -0.123 0.000 1.051 44 V CA 1.993 64.195 62.300 -0.163 0.000 1.036 44 V CB -0.637 31.155 31.823 -0.051 0.000 0.654 44 V HN 0.421 nan 8.190 nan 0.000 0.451 45 D N -0.210 120.119 120.400 -0.119 0.000 2.097 45 D HA -0.165 4.475 4.640 -0.001 0.000 0.195 45 D C 2.040 178.284 176.300 -0.094 0.000 0.989 45 D CA 1.319 55.266 54.000 -0.088 0.000 0.827 45 D CB -0.303 40.455 40.800 -0.071 0.000 0.966 45 D HN 0.402 nan 8.370 nan 0.000 0.456 46 L N 0.027 121.170 121.223 -0.133 0.000 2.046 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 46 L C 2.116 178.956 176.870 -0.049 0.000 1.077 46 L CA 1.336 56.117 54.840 -0.098 0.000 0.747 46 L CB -0.168 41.803 42.059 -0.147 0.000 0.896 46 L HN 0.087 nan 8.230 nan 0.000 0.432 47 C N -0.264 118.992 119.300 -0.073 0.000 2.425 47 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 47 C C 2.855 177.890 174.990 0.074 0.000 1.280 47 C CA 0.986 60.037 59.018 0.056 0.000 1.744 47 C CB -0.949 26.780 27.740 -0.017 0.000 1.989 47 C HN 0.581 nan 8.230 nan 0.000 0.491 48 R N 1.253 121.743 120.500 -0.016 0.000 2.075 48 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 48 R C 2.247 178.435 176.300 -0.187 0.000 1.126 48 R CA 1.451 57.521 56.100 -0.051 0.000 0.963 48 R CB -0.630 29.642 30.300 -0.046 0.000 0.858 48 R HN 0.464 nan 8.270 nan 0.000 0.435 49 R N -0.443 119.962 120.500 -0.159 0.000 2.081 49 R HA 0.022 4.361 4.340 -0.001 0.000 0.235 49 R C 1.146 177.252 176.300 -0.324 0.000 1.131 49 R CA 1.372 57.345 56.100 -0.211 0.000 0.960 49 R CB 0.055 30.295 30.300 -0.099 0.000 0.856 49 R HN 0.002 nan 8.270 nan 0.000 0.436 50 R N -0.082 120.322 120.500 -0.159 0.000 2.356 50 R HA 0.062 4.401 4.340 -0.001 0.000 0.234 50 R C -0.393 175.850 176.300 -0.093 0.000 0.929 50 R CA 0.087 56.136 56.100 -0.083 0.000 1.084 50 R CB -0.475 29.891 30.300 0.110 0.000 1.105 50 R HN 0.392 nan 8.270 nan 0.000 0.515 51 H N -1.434 117.649 119.070 0.022 0.000 2.839 51 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 51 H C 0.504 175.803 175.328 -0.049 0.000 1.224 51 H CA 0.747 56.789 56.048 -0.010 0.000 1.144 51 H CB -1.949 27.786 29.762 -0.045 0.000 1.372 51 H HN 0.192 nan 8.280 nan 0.000 0.408 52 F N -0.076 119.941 119.950 0.112 0.000 2.387 52 F HA 0.191 4.718 4.527 -0.001 0.000 0.294 52 F C 1.685 177.620 175.800 0.226 0.000 1.093 52 F CA 0.741 58.831 58.000 0.150 0.000 1.420 52 F CB 0.563 39.623 39.000 0.100 0.000 1.086 52 F HN -0.006 nan 8.300 nan 0.000 0.531 53 L N -1.395 120.019 121.223 0.317 0.000 2.303 53 L HA 0.482 4.822 4.340 -0.001 0.000 0.266 53 L C 0.041 177.003 176.870 0.153 0.000 1.011 53 L CA -0.665 54.297 54.840 0.202 0.000 0.818 53 L CB 1.838 43.968 42.059 0.119 0.000 1.326 53 L HN -0.255 nan 8.230 nan 0.000 0.435 54 S N -0.588 115.185 115.700 0.121 0.000 2.745 54 S HA 0.952 5.422 4.470 -0.001 0.000 0.306 54 S C -0.531 174.131 174.600 0.103 0.000 1.137 54 S CA 0.159 58.434 58.200 0.126 0.000 0.900 54 S CB 1.819 65.098 63.200 0.132 0.000 1.176 54 S HN 1.113 nan 8.310 nan 0.000 0.520 55 G N 0.903 109.740 108.800 0.061 0.000 2.619 55 G HA2 0.084 4.044 3.960 -0.001 0.000 0.686 55 G HA3 0.084 4.044 3.960 -0.001 0.000 0.686 55 G C -0.238 174.620 174.900 -0.070 0.000 1.256 55 G CA -0.278 44.795 45.100 -0.045 0.000 0.826 55 G HN 1.395 nan 8.290 nan 0.000 0.619 56 T N -0.715 113.768 114.554 -0.119 0.000 2.788 56 T HA 0.621 4.970 4.350 -0.001 0.000 0.287 56 T C -0.884 173.756 174.700 -0.100 0.000 1.007 56 T CA -0.515 61.531 62.100 -0.089 0.000 1.005 56 T CB 1.584 70.398 68.868 -0.089 0.000 1.012 56 T HN 0.295 nan 8.240 nan 0.000 0.530 57 P HA -0.105 nan 4.420 nan 0.000 0.218 57 P C 1.719 178.970 177.300 -0.082 0.000 1.148 57 P CA 1.127 64.187 63.100 -0.066 0.000 0.822 57 P CB -0.004 31.668 31.700 -0.047 0.000 0.784 58 Q N -0.669 119.076 119.800 -0.092 0.000 2.224 58 Q HA -0.134 4.206 4.340 -0.001 0.000 0.203 58 Q C 1.827 177.743 176.000 -0.140 0.000 0.970 58 Q CA 1.086 56.830 55.803 -0.098 0.000 0.865 58 Q CB -0.315 28.372 28.738 -0.086 0.000 0.922 58 Q HN 0.515 nan 8.270 nan 0.000 0.445 59 Q N -0.108 119.565 119.800 -0.212 0.000 2.403 59 Q HA 0.097 4.437 4.340 -0.001 0.000 0.203 59 Q C 1.153 177.016 176.000 -0.228 0.000 0.932 59 Q CA 0.128 55.705 55.803 -0.377 0.000 0.945 59 Q CB 0.435 28.715 28.738 -0.764 0.000 1.045 59 Q HN 0.297 nan 8.270 nan 0.000 0.511 60 L N 0.424 121.572 121.223 -0.124 0.000 2.728 60 L HA 0.169 4.509 4.340 -0.001 0.000 0.238 60 L C 0.686 177.518 176.870 -0.063 0.000 1.143 60 L CA -0.382 54.422 54.840 -0.061 0.000 0.937 60 L CB 0.351 42.381 42.059 -0.048 0.000 1.225 60 L HN 0.059 nan 8.230 nan 0.000 0.507 61 S N -1.923 113.724 115.700 -0.088 0.000 2.614 61 S HA 0.105 4.575 4.470 -0.001 0.000 0.265 61 S C 1.257 175.750 174.600 -0.179 0.000 1.303 61 S CA -0.288 57.843 58.200 -0.115 0.000 1.000 61 S CB 1.320 64.453 63.200 -0.111 0.000 0.935 61 S HN 0.105 nan 8.310 nan 0.000 0.551 62 T N 1.868 116.244 114.554 -0.296 0.000 2.788 62 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 62 T C 2.137 176.555 174.700 -0.471 0.000 1.044 62 T CA 1.604 63.357 62.100 -0.578 0.000 1.139 62 T CB -0.880 67.416 68.868 -0.953 0.000 0.867 62 T HN 0.817 nan 8.240 nan 0.000 0.454 63 A N 1.455 124.088 122.820 -0.312 0.000 1.877 63 A HA 0.172 4.492 4.320 -0.001 0.000 0.216 63 A C 2.648 180.158 177.584 -0.123 0.000 1.186 63 A CA 1.781 53.694 52.037 -0.206 0.000 0.620 63 A CB -1.102 17.815 19.000 -0.138 0.000 0.822 63 A HN 0.506 nan 8.150 nan 0.000 0.443 64 A N -0.570 122.197 122.820 -0.090 0.000 1.969 64 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 64 A C 2.117 179.739 177.584 0.062 0.000 1.169 64 A CA 1.355 53.392 52.037 0.001 0.000 0.635 64 A CB -0.507 18.477 19.000 -0.027 0.000 0.810 64 A HN 0.466 nan 8.150 nan 0.000 0.445 65 L N -0.919 120.288 121.223 -0.026 0.000 2.217 65 L HA -0.041 4.299 4.340 -0.001 0.000 0.211 65 L C 2.179 178.992 176.870 -0.094 0.000 1.107 65 L CA 0.654 55.466 54.840 -0.047 0.000 0.783 65 L CB -0.216 41.797 42.059 -0.078 0.000 0.919 65 L HN 0.364 nan 8.230 nan 0.000 0.442 66 L N -1.245 119.907 121.223 -0.119 0.000 2.416 66 L HA -0.026 4.314 4.340 -0.001 0.000 0.216 66 L C 2.697 179.563 176.870 -0.007 0.000 1.098 66 L CA 0.688 55.478 54.840 -0.083 0.000 0.840 66 L CB -0.198 41.781 42.059 -0.134 0.000 0.981 66 L HN 0.300 nan 8.230 nan 0.000 0.462 67 S N -0.145 115.565 115.700 0.017 0.000 2.387 67 S HA -0.044 4.425 4.470 -0.001 0.000 0.226 67 S C 1.685 176.383 174.600 0.164 0.000 1.026 67 S CA 0.799 59.064 58.200 0.108 0.000 0.972 67 S CB -0.218 63.031 63.200 0.081 0.000 0.814 67 S HN 0.487 nan 8.310 nan 0.000 0.477 68 G N -0.237 108.585 108.800 0.037 0.000 2.147 68 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 68 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 68 G C 0.579 175.441 174.900 -0.062 0.000 1.005 68 G CA 0.159 45.240 45.100 -0.030 0.000 0.713 68 G HN 0.617 nan 8.290 nan 0.000 0.515 69 C N 1.009 120.308 119.300 -0.001 0.000 2.539 69 C HA 0.322 4.781 4.460 -0.001 0.000 0.268 69 C C 1.105 176.133 174.990 0.063 0.000 1.395 69 C CA 0.708 59.741 59.018 0.024 0.000 1.757 69 C CB -1.130 26.647 27.740 0.062 0.000 1.851 69 C HN 0.766 nan 8.230 nan 0.000 0.545 70 H N -1.809 117.229 119.070 -0.053 0.000 2.895 70 H HA 0.566 5.122 4.556 -0.000 0.000 0.373 70 H C -0.743 174.543 175.328 -0.070 0.000 1.174 70 H CA -0.655 55.360 56.048 -0.054 0.000 1.144 70 H CB 1.382 31.111 29.762 -0.054 0.000 1.793 70 H HN -0.045 nan 8.280 nan 0.000 0.551 71 A N 3.289 126.046 122.820 -0.106 0.000 2.496 71 A HA 0.095 4.414 4.320 -0.001 0.000 0.278 71 A C 1.212 178.641 177.584 -0.259 0.000 1.137 71 A CA -0.310 51.642 52.037 -0.141 0.000 0.805 71 A CB -0.400 18.599 19.000 -0.002 0.000 1.077 71 A HN 0.819 nan 8.150 nan 0.000 0.513 72 R N 1.494 121.649 120.500 -0.575 0.000 2.148 72 R HA -0.018 4.321 4.340 -0.001 0.000 0.227 72 R C -0.575 175.398 176.300 -0.545 0.000 1.103 72 R CA 0.873 56.533 56.100 -0.734 0.000 0.983 72 R CB -0.046 29.580 30.300 -1.124 0.000 0.874 72 R HN 0.690 nan 8.270 nan 0.000 0.451 73 F N -0.239 119.735 119.950 0.041 0.000 2.422 73 F HA 0.446 4.973 4.527 -0.000 0.000 0.333 73 F C 1.195 177.044 175.800 0.081 0.000 1.095 73 F CA -1.099 56.950 58.000 0.083 0.000 1.038 73 F CB 0.968 40.018 39.000 0.083 0.000 1.156 73 F HN -0.105 nan 8.300 nan 0.000 0.483 74 G N 1.549 110.525 108.800 0.293 0.000 2.543 74 G HA2 0.398 4.357 3.960 -0.001 0.000 0.290 74 G HA3 0.398 4.357 3.960 -0.001 0.000 0.290 74 G C -2.065 172.914 174.900 0.131 0.000 1.310 74 G CA -1.486 43.731 45.100 0.194 0.000 1.025 74 G HN 0.382 nan 8.290 nan 0.000 0.502 75 P HA -0.123 nan 4.420 nan 0.000 0.216 75 P C 2.052 179.327 177.300 -0.042 0.000 1.157 75 P CA 0.792 63.897 63.100 0.009 0.000 0.880 75 P CB 0.104 31.797 31.700 -0.012 0.000 0.791 76 L N -1.047 120.085 121.223 -0.152 0.000 2.141 76 L HA -0.039 4.301 4.340 -0.001 0.000 0.209 76 L C 2.550 179.283 176.870 -0.227 0.000 1.094 76 L CA 2.150 56.763 54.840 -0.378 0.000 0.763 76 L CB -1.704 39.763 42.059 -0.988 0.000 0.908 76 L HN 0.023 nan 8.230 nan 0.000 0.437 77 G N -1.444 107.352 108.800 -0.007 0.000 2.403 77 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.216 77 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.216 77 G C 1.589 176.454 174.900 -0.058 0.000 1.154 77 G CA 0.797 46.018 45.100 0.201 0.000 0.784 77 G HN 0.231 nan 8.290 nan 0.000 0.538 78 V N 0.634 120.554 119.914 0.010 0.000 2.407 78 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 78 V C 2.790 178.842 176.094 -0.069 0.000 1.055 78 V CA 1.829 64.105 62.300 -0.041 0.000 1.049 78 V CB -0.251 31.593 31.823 0.035 0.000 0.662 78 V HN 0.244 nan 8.190 nan 0.000 0.455 79 E N 0.020 120.194 120.200 -0.042 0.000 2.051 79 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 79 E C 2.125 178.703 176.600 -0.037 0.000 0.991 79 E CA 1.258 57.639 56.400 -0.033 0.000 0.799 79 E CB -0.449 29.237 29.700 -0.023 0.000 0.748 79 E HN 0.475 nan 8.360 nan 0.000 0.449 80 L N 1.405 122.618 121.223 -0.018 0.000 2.012 80 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 80 L C 2.491 179.307 176.870 -0.091 0.000 1.073 80 L CA 1.952 56.786 54.840 -0.010 0.000 0.748 80 L CB -0.479 41.646 42.059 0.111 0.000 0.891 80 L HN -0.021 nan 8.230 nan 0.000 0.431 81 R N -0.285 120.110 120.500 -0.176 0.000 2.096 81 R HA -0.238 4.102 4.340 -0.001 0.000 0.235 81 R C 2.446 178.685 176.300 -0.102 0.000 1.127 81 R CA 1.841 57.821 56.100 -0.200 0.000 0.968 81 R CB -0.236 29.824 30.300 -0.401 0.000 0.861 81 R HN 0.488 nan 8.270 nan 0.000 0.440 82 K N 0.239 120.586 120.400 -0.088 0.000 2.057 82 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 82 K C 1.670 178.247 176.600 -0.039 0.000 1.049 82 K CA 1.864 58.118 56.287 -0.054 0.000 0.931 82 K CB -0.059 32.414 32.500 -0.045 0.000 0.714 82 K HN 0.163 nan 8.250 nan 0.000 0.440 83 N N 0.857 119.523 118.700 -0.056 0.000 2.120 83 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 83 N C 1.673 177.124 175.510 -0.099 0.000 1.024 83 N CA 1.030 54.037 53.050 -0.073 0.000 0.852 83 N CB -0.333 38.091 38.487 -0.105 0.000 1.003 83 N HN 0.169 nan 8.380 nan 0.000 0.424 84 L N 1.255 122.412 121.223 -0.109 0.000 2.017 84 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 84 L C 2.108 179.074 176.870 0.161 0.000 1.073 84 L CA 1.591 56.393 54.840 -0.064 0.000 0.745 84 L CB -1.024 41.043 42.059 0.013 0.000 0.894 84 L HN 0.127 nan 8.230 nan 0.000 0.432 85 A N -1.702 121.184 122.820 0.110 0.000 1.940 85 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 85 A C 2.443 180.173 177.584 0.244 0.000 1.176 85 A CA 2.078 54.200 52.037 0.143 0.000 0.631 85 A CB -0.978 18.033 19.000 0.019 0.000 0.814 85 A HN 0.518 nan 8.150 nan 0.000 0.446 86 S N -0.645 115.146 115.700 0.153 0.000 2.368 86 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 86 S C 2.159 176.901 174.600 0.237 0.000 1.029 86 S CA 1.271 59.572 58.200 0.168 0.000 0.988 86 S CB -0.254 62.992 63.200 0.076 0.000 0.838 86 S HN 0.592 nan 8.310 nan 0.000 0.462 87 Q N -0.665 119.277 119.800 0.236 0.000 2.167 87 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 87 Q C 1.751 178.078 176.000 0.545 0.000 0.970 87 Q CA 0.913 56.918 55.803 0.335 0.000 0.855 87 Q CB -0.333 28.535 28.738 0.217 0.000 0.911 87 Q HN 0.750 nan 8.270 nan 0.000 0.438 88 W N 0.155 121.666 121.300 0.352 0.000 2.379 88 W HA -0.156 4.503 4.660 -0.000 0.000 0.307 88 W C 2.045 178.540 176.519 -0.039 0.000 1.200 88 W CA 0.930 58.257 57.345 -0.030 0.000 1.297 88 W CB -0.371 28.980 29.460 -0.182 0.000 1.140 88 W HN 0.229 nan 8.180 nan 0.000 0.507 89 W N 0.897 122.361 121.300 0.274 0.000 2.363 89 W HA -0.200 4.459 4.660 -0.001 0.000 0.296 89 W C 2.091 178.501 176.519 -0.183 0.000 1.212 89 W CA 2.052 59.463 57.345 0.110 0.000 1.260 89 W CB -0.663 28.881 29.460 0.140 0.000 1.131 89 W HN -0.165 nan 8.180 nan 0.000 0.530 90 S N 0.236 115.871 115.700 -0.108 0.000 2.355 90 S HA -0.163 4.307 4.470 -0.001 0.000 0.222 90 S C 1.883 175.974 174.600 -0.848 0.000 1.031 90 S CA 1.778 59.621 58.200 -0.595 0.000 0.993 90 S CB -0.492 62.393 63.200 -0.525 0.000 0.859 90 S HN 0.153 nan 8.310 nan 0.000 0.453 91 S N 1.292 116.755 115.700 -0.396 0.000 2.383 91 S HA 0.082 4.552 4.470 -0.001 0.000 0.227 91 S C 1.733 176.155 174.600 -0.296 0.000 1.026 91 S CA 0.946 59.043 58.200 -0.171 0.000 0.981 91 S CB -0.171 63.034 63.200 0.009 0.000 0.818 91 S HN 0.366 nan 8.310 nan 0.000 0.472 92 M N 0.168 119.366 119.600 -0.670 0.000 2.486 92 M HA 0.211 4.691 4.480 -0.001 0.000 0.264 92 M C 1.626 177.519 176.300 -0.680 0.000 1.125 92 M CA 0.712 55.527 55.300 -0.808 0.000 1.144 92 M CB -0.683 30.938 32.600 -1.632 0.000 1.353 92 M HN 0.177 nan 8.290 nan 0.000 0.466 93 V N -1.417 118.034 119.914 -0.773 0.000 3.001 93 V HA 0.044 4.164 4.120 -0.001 0.000 0.228 93 V C 2.328 178.126 176.094 -0.494 0.000 1.204 93 V CA 0.393 62.232 62.300 -0.768 0.000 1.247 93 V CB -0.233 30.701 31.823 -1.482 0.000 1.093 93 V HN 0.035 nan 8.190 nan 0.000 0.504 94 V N 0.378 119.995 119.914 -0.495 0.000 2.282 94 V HA -0.242 3.878 4.120 -0.001 0.000 0.249 94 V C 2.199 178.292 176.094 -0.002 0.000 1.057 94 V CA 2.226 64.381 62.300 -0.242 0.000 1.032 94 V CB -0.774 30.868 31.823 -0.303 0.000 0.645 94 V HN 0.493 nan 8.190 nan 0.000 0.447 95 F N 0.734 120.645 119.950 -0.066 0.000 2.811 95 F HA 0.206 4.733 4.527 -0.000 0.000 0.301 95 F C 1.205 177.036 175.800 0.053 0.000 1.151 95 F CA -0.174 57.837 58.000 0.017 0.000 1.412 95 F CB -0.487 38.494 39.000 -0.033 0.000 1.113 95 F HN 0.177 nan 8.300 nan 0.000 0.579 96 R N 1.650 122.213 120.500 0.105 0.000 2.320 96 R HA 0.171 4.511 4.340 -0.001 0.000 0.319 96 R C 0.964 177.247 176.300 -0.029 0.000 0.969 96 R CA -0.176 55.967 56.100 0.072 0.000 0.857 96 R CB 0.870 31.194 30.300 0.040 0.000 1.160 96 R HN 0.187 nan 8.270 nan 0.000 0.491 97 E N 2.642 122.844 120.200 0.002 0.000 2.333 97 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 97 E C 0.366 176.859 176.600 -0.178 0.000 1.007 97 E CA 1.322 57.671 56.400 -0.085 0.000 0.845 97 E CB 0.214 29.909 29.700 -0.008 0.000 0.766 97 E HN 0.609 nan 8.360 nan 0.000 0.507 98 Q N 0.498 120.275 119.800 -0.039 0.000 2.319 98 Q HA 0.193 4.532 4.340 -0.001 0.000 0.202 98 Q C -0.370 175.661 176.000 0.051 0.000 0.896 98 Q CA -0.116 55.731 55.803 0.074 0.000 0.942 98 Q CB 1.275 30.164 28.738 0.251 0.000 1.083 98 Q HN 0.028 nan 8.270 nan 0.000 0.510 99 V N 1.281 121.061 119.914 -0.223 0.000 2.417 99 V HA 0.398 4.517 4.120 -0.001 0.000 0.291 99 V C -0.667 175.147 176.094 -0.467 0.000 1.024 99 V CA -0.560 61.657 62.300 -0.138 0.000 0.861 99 V CB 0.801 32.547 31.823 -0.127 0.000 0.985 99 V HN 0.049 nan 8.190 nan 0.000 0.436 100 F N 1.995 122.003 119.950 0.098 0.000 2.556 100 F HA 0.811 5.338 4.527 -0.001 0.000 0.327 100 F C 0.595 176.451 175.800 0.094 0.000 1.059 100 F CA -0.875 57.171 58.000 0.077 0.000 0.953 100 F CB 1.543 40.594 39.000 0.087 0.000 1.227 100 F HN 0.532 nan 8.300 nan 0.000 0.478 101 A N 1.204 124.220 122.820 0.326 0.000 2.354 101 A HA 0.655 4.975 4.320 -0.001 0.000 0.269 101 A C -0.902 176.847 177.584 0.275 0.000 1.109 101 A CA -0.537 51.727 52.037 0.379 0.000 0.800 101 A CB 1.002 20.334 19.000 0.553 0.000 1.045 101 A HN 0.715 nan 8.150 nan 0.000 0.489 102 V N 1.560 121.611 119.914 0.229 0.000 2.925 102 V HA 0.661 4.780 4.120 -0.001 0.000 0.311 102 V C -1.592 174.507 176.094 0.008 0.000 1.104 102 V CA -0.523 61.806 62.300 0.049 0.000 0.954 102 V CB 2.271 34.131 31.823 0.062 0.000 1.022 102 V HN 1.111 nan 8.190 nan 0.000 0.427 103 D N 3.357 123.677 120.400 -0.134 0.000 2.646 103 D HA 0.789 5.428 4.640 -0.001 0.000 0.245 103 D C -0.760 175.497 176.300 -0.072 0.000 1.099 103 D CA -0.045 53.915 54.000 -0.066 0.000 0.849 103 D CB 2.380 43.165 40.800 -0.025 0.000 1.448 103 D HN 0.864 nan 8.370 nan 0.000 0.489 104 S N 2.197 117.904 115.700 0.012 0.000 2.595 104 S HA 0.553 5.023 4.470 -0.001 0.000 0.281 104 S C -0.301 174.328 174.600 0.048 0.000 1.117 104 S CA -1.053 57.211 58.200 0.107 0.000 0.873 104 S CB 0.761 64.060 63.200 0.165 0.000 1.108 104 S HN 0.497 nan 8.310 nan 0.000 0.477 105 L N 1.519 122.802 121.223 0.101 0.000 2.483 105 L HA 0.196 4.535 4.340 -0.001 0.000 0.275 105 L C 1.384 178.297 176.870 0.070 0.000 1.220 105 L CA -0.242 54.663 54.840 0.108 0.000 0.833 105 L CB 0.027 42.158 42.059 0.121 0.000 1.102 105 L HN 0.853 nan 8.230 nan 0.000 0.490 106 H N -0.831 118.315 119.070 0.127 0.000 2.470 106 H HA -0.023 4.533 4.556 -0.000 0.000 0.289 106 H C 0.203 175.605 175.328 0.124 0.000 1.033 106 H CA 0.454 56.612 56.048 0.184 0.000 1.331 106 H CB 0.142 30.035 29.762 0.218 0.000 1.414 106 H HN 0.511 nan 8.280 nan 0.000 0.545 107 Q N 0.909 120.814 119.800 0.175 0.000 2.235 107 Q HA 0.427 4.767 4.340 -0.001 0.000 0.256 107 Q C -0.786 175.260 176.000 0.075 0.000 0.951 107 Q CA -0.581 55.275 55.803 0.088 0.000 0.890 107 Q CB 2.301 31.066 28.738 0.045 0.000 1.279 107 Q HN 0.286 nan 8.270 nan 0.000 0.444 108 E N 1.520 121.753 120.200 0.054 0.000 2.299 108 E HA 0.428 4.778 4.350 -0.001 0.000 0.265 108 E C -2.575 174.030 176.600 0.008 0.000 0.911 108 E CA -2.500 53.921 56.400 0.036 0.000 0.789 108 E CB 1.766 31.491 29.700 0.041 0.000 1.246 108 E HN 0.454 nan 8.360 nan 0.000 0.427 109 P HA -0.002 nan 4.420 nan 0.000 0.266 109 P C -0.305 176.980 177.300 -0.024 0.000 1.193 109 P CA 0.078 63.166 63.100 -0.021 0.000 0.770 109 P CB 0.404 32.084 31.700 -0.033 0.000 0.836 110 G N 0.703 109.487 108.800 -0.026 0.000 2.476 110 G HA2 0.420 4.380 3.960 -0.001 0.000 0.269 110 G HA3 0.420 4.380 3.960 -0.001 0.000 0.269 110 G C 0.476 175.357 174.900 -0.032 0.000 1.195 110 G CA 0.022 45.104 45.100 -0.029 0.000 0.843 110 G HN 0.535 nan 8.290 nan 0.000 0.545 111 S N -0.947 114.734 115.700 -0.032 0.000 3.770 111 S HA 0.228 4.697 4.470 -0.001 0.000 0.238 111 S C 1.446 176.028 174.600 -0.031 0.000 1.143 111 S CA 1.141 59.323 58.200 -0.030 0.000 0.869 111 S CB 0.134 63.318 63.200 -0.026 0.000 1.057 111 S HN 1.502 nan 8.310 nan 0.000 0.507 112 S N 0.842 116.523 115.700 -0.032 0.000 2.378 112 S HA -0.360 4.109 4.470 -0.001 0.000 0.240 112 S C 1.511 176.093 174.600 -0.029 0.000 1.229 112 S CA 1.684 59.863 58.200 -0.034 0.000 1.607 112 S CB -1.833 61.343 63.200 -0.039 0.000 2.074 112 S HN 0.672 nan 8.310 nan 0.000 0.620 113 Q N 0.457 120.242 119.800 -0.025 0.000 2.045 113 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 113 Q C -0.581 175.406 176.000 -0.021 0.000 0.991 113 Q CA 2.149 57.940 55.803 -0.020 0.000 0.851 113 Q CB -0.922 27.808 28.738 -0.015 0.000 0.911 113 Q HN 0.618 nan 8.270 nan 0.000 0.418 114 P HA -0.122 nan 4.420 nan 0.000 0.222 114 P C -0.377 176.907 177.300 -0.026 0.000 1.147 114 P CA 0.772 63.856 63.100 -0.027 0.000 0.790 114 P CB 0.057 31.738 31.700 -0.032 0.000 0.780 115 R N -0.002 120.482 120.500 -0.028 0.000 3.305 115 R HA -0.093 4.247 4.340 -0.001 0.000 0.268 115 R C -0.668 175.614 176.300 -0.031 0.000 1.087 115 R CA 0.414 56.496 56.100 -0.030 0.000 0.725 115 R CB -1.859 28.425 30.300 -0.026 0.000 1.233 115 R HN 0.365 nan 8.270 nan 0.000 0.416 116 D N -0.772 119.610 120.400 -0.031 0.000 2.423 116 D HA 0.140 4.780 4.640 -0.001 0.000 0.255 116 D C 0.803 177.075 176.300 -0.046 0.000 1.174 116 D CA 0.062 54.046 54.000 -0.027 0.000 1.008 116 D CB 0.923 41.716 40.800 -0.012 0.000 1.101 116 D HN 0.161 nan 8.370 nan 0.000 0.516 117 S N -1.869 113.804 115.700 -0.045 0.000 2.540 117 S HA 0.377 4.846 4.470 -0.001 0.000 0.218 117 S C 0.913 175.427 174.600 -0.143 0.000 0.977 117 S CA -0.343 57.798 58.200 -0.099 0.000 0.918 117 S CB -0.382 62.771 63.200 -0.078 0.000 0.806 117 S HN 0.752 nan 8.310 nan 0.000 0.496 118 A N 1.625 124.414 122.820 -0.053 0.000 2.531 118 A HA 0.468 4.788 4.320 -0.001 0.000 0.236 118 A C -0.084 177.464 177.584 -0.059 0.000 1.062 118 A CA -0.190 51.852 52.037 0.008 0.000 0.760 118 A CB -0.502 18.540 19.000 0.069 0.000 0.995 118 A HN 0.445 nan 8.150 nan 0.000 0.501 119 F N 1.259 121.207 119.950 -0.003 0.000 2.563 119 F HA 0.305 4.832 4.527 -0.001 0.000 0.363 119 F C 1.194 176.960 175.800 -0.056 0.000 1.123 119 F CA 0.906 58.885 58.000 -0.035 0.000 1.307 119 F CB 0.658 39.620 39.000 -0.063 0.000 1.115 119 F HN 0.535 nan 8.300 nan 0.000 0.592 120 R N 2.089 122.660 120.500 0.119 0.000 2.573 120 R HA 0.562 4.902 4.340 -0.001 0.000 0.272 120 R C -1.166 175.159 176.300 0.042 0.000 1.009 120 R CA -0.716 55.410 56.100 0.044 0.000 1.059 120 R CB 0.791 31.092 30.300 0.002 0.000 1.112 120 R HN 0.564 nan 8.270 nan 0.000 0.517 121 L N 2.304 123.527 121.223 0.000 0.000 2.280 121 L HA 0.501 4.841 4.340 -0.001 0.000 0.287 121 L C -0.846 176.017 176.870 -0.012 0.000 1.023 121 L CA -0.915 53.917 54.840 -0.015 0.000 0.819 121 L CB 1.489 43.528 42.059 -0.034 0.000 1.212 121 L HN 0.200 nan 8.230 nan 0.000 0.420 122 V N 1.901 121.815 119.914 -0.000 0.000 2.495 122 V HA 0.261 4.380 4.120 -0.001 0.000 0.298 122 V C 0.308 176.416 176.094 0.022 0.000 1.031 122 V CA -0.637 61.667 62.300 0.007 0.000 0.871 122 V CB 1.909 33.746 31.823 0.023 0.000 0.988 122 V HN 0.800 nan 8.190 nan 0.000 0.432 123 S N 6.881 122.599 115.700 0.030 0.000 2.510 123 S HA 0.226 4.696 4.470 -0.001 0.000 0.279 123 S C -0.776 173.861 174.600 0.061 0.000 1.284 123 S CA -0.789 57.434 58.200 0.038 0.000 1.059 123 S CB 1.022 64.245 63.200 0.040 0.000 0.901 123 S HN 0.673 nan 8.310 nan 0.000 0.491 124 P HA -0.125 nan 4.420 nan 0.000 0.218 124 P C 1.022 178.349 177.300 0.044 0.000 1.149 124 P CA 1.060 64.185 63.100 0.043 0.000 0.817 124 P CB 0.095 31.808 31.700 0.023 0.000 0.785 125 E N 1.098 121.322 120.200 0.040 0.000 2.012 125 E HA -0.175 4.175 4.350 -0.001 0.000 0.197 125 E C 2.286 178.917 176.600 0.051 0.000 1.007 125 E CA 1.947 58.368 56.400 0.034 0.000 0.816 125 E CB -1.195 28.523 29.700 0.030 0.000 0.762 125 E HN 0.347 nan 8.360 nan 0.000 0.451 126 S N 1.446 117.201 115.700 0.093 0.000 2.400 126 S HA -0.220 4.249 4.470 -0.001 0.000 0.234 126 S C 2.151 176.842 174.600 0.152 0.000 1.049 126 S CA 1.397 59.696 58.200 0.165 0.000 1.039 126 S CB -0.711 62.636 63.200 0.244 0.000 0.856 126 S HN 0.254 nan 8.310 nan 0.000 0.465 127 I N 0.900 121.558 120.570 0.147 0.000 2.286 127 I HA -0.077 4.093 4.170 -0.001 0.000 0.245 127 I C 3.174 179.232 176.117 -0.098 0.000 1.104 127 I CA 1.205 62.514 61.300 0.015 0.000 1.397 127 I CB -0.289 37.766 38.000 0.092 0.000 1.072 127 I HN 0.270 nan 8.210 nan 0.000 0.417 128 R N 0.427 120.905 120.500 -0.036 0.000 2.115 128 R HA -0.160 4.179 4.340 -0.001 0.000 0.226 128 R C 2.304 178.566 176.300 -0.062 0.000 1.100 128 R CA 0.988 57.060 56.100 -0.046 0.000 0.980 128 R CB -0.191 30.098 30.300 -0.018 0.000 0.875 128 R HN 0.337 nan 8.270 nan 0.000 0.445 129 E N 1.533 121.702 120.200 -0.052 0.000 2.110 129 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 129 E C 1.798 178.343 176.600 -0.092 0.000 0.988 129 E CA 1.465 57.837 56.400 -0.048 0.000 0.804 129 E CB 0.009 29.703 29.700 -0.011 0.000 0.745 129 E HN 0.460 nan 8.360 nan 0.000 0.458 130 I N -1.650 118.811 120.570 -0.183 0.000 2.852 130 I HA -0.019 4.151 4.170 -0.001 0.000 0.264 130 I C 1.612 177.607 176.117 -0.203 0.000 1.179 130 I CA 0.133 61.285 61.300 -0.247 0.000 1.480 130 I CB -0.020 37.661 38.000 -0.531 0.000 1.111 130 I HN -0.046 nan 8.210 nan 0.000 0.441 131 L N 0.370 121.484 121.223 -0.181 0.000 2.195 131 L HA 0.193 4.533 4.340 -0.001 0.000 0.210 131 L C 1.256 178.078 176.870 -0.081 0.000 1.167 131 L CA 0.939 55.704 54.840 -0.125 0.000 2.087 131 L CB -1.064 40.931 42.059 -0.108 0.000 1.781 131 L HN 0.236 nan 8.230 nan 0.000 0.963 132 Q N 1.588 121.352 119.800 -0.061 0.000 2.684 132 Q HA 0.050 4.390 4.340 -0.001 0.000 0.233 132 Q C -1.347 174.629 176.000 -0.040 0.000 1.352 132 Q CA 0.569 56.346 55.803 -0.043 0.000 0.872 132 Q CB -0.565 28.153 28.738 -0.032 0.000 1.674 132 Q HN 0.353 nan 8.270 nan 0.000 0.558 138 K N 1.129 121.529 120.400 -0.001 0.000 2.217 138 K HA -0.021 4.299 4.320 -0.001 0.000 0.202 138 K C 0.966 177.574 176.600 0.014 0.000 1.051 138 K CA 2.070 58.360 56.287 0.005 0.000 0.952 138 K CB -0.260 32.243 32.500 0.004 0.000 0.736 138 K HN 0.650 nan 8.250 nan 0.000 0.453 139 E N 0.194 120.403 120.200 0.014 0.000 2.299 139 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 139 E C 2.033 178.652 176.600 0.031 0.000 0.998 139 E CA 0.516 56.928 56.400 0.020 0.000 0.851 139 E CB 0.010 29.719 29.700 0.015 0.000 0.795 139 E HN 0.346 nan 8.360 nan 0.000 0.492 140 Q N 0.558 120.376 119.800 0.029 0.000 2.137 140 Q HA 0.025 4.365 4.340 -0.001 0.000 0.198 140 Q C 2.164 178.210 176.000 0.077 0.000 0.960 140 Q CA 0.679 56.509 55.803 0.045 0.000 0.847 140 Q CB 0.167 28.918 28.738 0.021 0.000 0.915 140 Q HN 0.253 nan 8.270 nan 0.000 0.448 141 L N -0.225 121.028 121.223 0.049 0.000 2.017 141 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 141 L C 2.225 179.173 176.870 0.131 0.000 1.073 141 L CA 1.222 56.103 54.840 0.068 0.000 0.745 141 L CB -0.691 41.381 42.059 0.023 0.000 0.894 141 L HN 0.183 nan 8.230 nan 0.000 0.432 142 V N 0.206 120.169 119.914 0.083 0.000 2.343 142 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 142 V C 2.797 178.938 176.094 0.078 0.000 1.051 142 V CA 1.697 64.039 62.300 0.071 0.000 1.036 142 V CB -0.778 31.070 31.823 0.041 0.000 0.654 142 V HN 0.475 nan 8.190 nan 0.000 0.451 143 A N -0.462 122.408 122.820 0.083 0.000 1.877 143 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 143 A C 2.124 179.762 177.584 0.091 0.000 1.186 143 A CA 2.116 54.195 52.037 0.071 0.000 0.620 143 A CB -0.777 18.265 19.000 0.069 0.000 0.822 143 A HN 0.532 nan 8.150 nan 0.000 0.443 144 F N 0.507 120.455 119.950 -0.003 0.000 2.095 144 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 144 F C 1.953 177.751 175.800 -0.003 0.000 1.104 144 F CA 1.861 59.859 58.000 -0.002 0.000 1.232 144 F CB -0.229 38.770 39.000 -0.002 0.000 0.987 144 F HN 0.146 nan 8.300 nan 0.000 0.475 145 L N -0.113 121.186 121.223 0.127 0.000 2.083 145 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 145 L C 2.425 179.254 176.870 -0.068 0.000 1.083 145 L CA 1.631 56.483 54.840 0.020 0.000 0.752 145 L CB -0.691 41.420 42.059 0.087 0.000 0.899 145 L HN 0.203 nan 8.230 nan 0.000 0.433 146 E N -0.114 120.063 120.200 -0.038 0.000 2.077 146 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 146 E C 1.964 178.510 176.600 -0.090 0.000 0.989 146 E CA 1.013 57.384 56.400 -0.047 0.000 0.800 146 E CB 0.061 29.749 29.700 -0.021 0.000 0.746 146 E HN 0.476 nan 8.360 nan 0.000 0.452 147 N N 0.668 119.285 118.700 -0.138 0.000 2.058 147 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 147 N C 2.070 177.454 175.510 -0.210 0.000 1.037 147 N CA 0.916 53.860 53.050 -0.175 0.000 0.848 147 N CB -0.367 37.980 38.487 -0.232 0.000 1.021 147 N HN 0.161 nan 8.380 nan 0.000 0.422 148 L N 0.619 121.656 121.223 -0.310 0.000 1.997 148 L HA -0.224 4.116 4.340 -0.001 0.000 0.216 148 L C 2.397 179.183 176.870 -0.139 0.000 1.074 148 L CA 1.043 55.731 54.840 -0.254 0.000 0.763 148 L CB -0.549 41.354 42.059 -0.260 0.000 0.890 148 L HN 0.140 nan 8.230 nan 0.000 0.434 149 L N -0.263 120.895 121.223 -0.110 0.000 2.042 149 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 149 L C 2.490 179.320 176.870 -0.066 0.000 1.076 149 L CA 1.870 56.666 54.840 -0.074 0.000 0.749 149 L CB -0.541 41.483 42.059 -0.059 0.000 0.893 149 L HN 0.137 nan 8.230 nan 0.000 0.432 150 K N -1.933 118.425 120.400 -0.070 0.000 2.186 150 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 150 K C 1.731 178.297 176.600 -0.057 0.000 1.052 150 K CA 1.426 57.679 56.287 -0.057 0.000 0.965 150 K CB 0.140 32.610 32.500 -0.051 0.000 0.746 150 K HN 0.524 nan 8.250 nan 0.000 0.457 151 T N -2.736 111.775 114.554 -0.071 0.000 2.990 151 T HA 0.156 4.506 4.350 -0.001 0.000 0.250 151 T C 0.879 175.543 174.700 -0.060 0.000 1.041 151 T CA -0.374 61.688 62.100 -0.063 0.000 1.010 151 T CB 0.320 69.147 68.868 -0.068 0.000 1.003 151 T HN -0.204 nan 8.240 nan 0.000 0.499 152 S N 1.729 117.387 115.700 -0.071 0.000 2.560 152 S HA 0.507 4.977 4.470 -0.001 0.000 0.284 152 S C 1.036 175.614 174.600 -0.037 0.000 1.327 152 S CA -0.295 57.870 58.200 -0.057 0.000 1.055 152 S CB 0.408 63.570 63.200 -0.062 0.000 0.868 152 S HN 0.724 nan 8.310 nan 0.000 0.506 153 G N 1.786 110.569 108.800 -0.028 0.000 2.634 153 G HA2 0.460 4.420 3.960 -0.001 0.000 0.255 153 G HA3 0.460 4.420 3.960 -0.001 0.000 0.255 153 G C -0.435 174.458 174.900 -0.012 0.000 1.205 153 G CA -0.612 44.478 45.100 -0.017 0.000 0.884 153 G HN 0.714 nan 8.290 nan 0.000 0.549 154 K N -0.700 119.700 120.400 -0.001 0.000 2.443 154 K HA 0.593 4.912 4.320 -0.001 0.000 0.251 154 K C -1.005 175.603 176.600 0.014 0.000 0.972 154 K CA -1.037 55.255 56.287 0.010 0.000 0.833 154 K CB 1.820 34.331 32.500 0.019 0.000 1.317 154 K HN 0.300 nan 8.250 nan 0.000 0.441 155 L N 3.057 124.279 121.223 -0.001 0.000 2.331 155 L HA 0.315 4.655 4.340 -0.001 0.000 0.278 155 L C 0.767 177.730 176.870 0.155 0.000 1.106 155 L CA -0.803 54.011 54.840 -0.043 0.000 0.824 155 L CB 0.811 42.635 42.059 -0.391 0.000 1.142 155 L HN 0.732 nan 8.230 nan 0.000 0.443 156 R N 2.682 123.332 120.500 0.251 0.000 2.679 156 R HA 0.241 4.581 4.340 -0.001 0.000 0.268 156 R C 0.353 176.854 176.300 0.335 0.000 1.044 156 R CA 0.321 56.584 56.100 0.272 0.000 1.105 156 R CB 0.528 30.972 30.300 0.239 0.000 0.989 156 R HN 0.710 nan 8.270 nan 0.000 0.447 157 A N 1.888 124.855 122.820 0.245 0.000 2.167 157 A HA 0.144 4.463 4.320 -0.001 0.000 0.208 157 A C 0.426 178.105 177.584 0.159 0.000 1.198 157 A CA 0.844 53.015 52.037 0.223 0.000 0.863 157 A CB 0.284 19.397 19.000 0.188 0.000 0.904 157 A HN 0.928 nan 8.150 nan 0.000 0.484 158 T N -4.302 110.332 114.554 0.133 0.000 2.816 158 T HA 0.570 4.920 4.350 -0.001 0.000 0.299 158 T C 0.191 174.927 174.700 0.060 0.000 1.230 158 T CA -0.528 61.615 62.100 0.072 0.000 1.007 158 T CB 0.810 69.694 68.868 0.027 0.000 1.289 158 T HN -0.036 nan 8.240 nan 0.000 0.508 159 L N 0.826 122.064 121.223 0.025 0.000 2.585 159 L HA 0.248 4.588 4.340 -0.001 0.000 0.226 159 L C 2.151 179.037 176.870 0.028 0.000 1.113 159 L CA -0.033 54.825 54.840 0.031 0.000 0.876 159 L CB -0.348 41.719 42.059 0.014 0.000 1.072 159 L HN 0.590 nan 8.230 nan 0.000 0.468 160 L N 0.252 121.446 121.223 -0.048 0.000 1.978 160 L HA -0.288 4.052 4.340 -0.001 0.000 0.218 160 L C 2.725 179.547 176.870 -0.081 0.000 1.075 160 L CA 2.086 56.855 54.840 -0.119 0.000 0.767 160 L CB -0.705 41.183 42.059 -0.285 0.000 0.890 160 L HN 0.276 nan 8.230 nan 0.000 0.434 161 H N -0.607 118.522 119.070 0.098 0.000 2.387 161 H HA -0.053 4.503 4.556 -0.001 0.000 0.299 161 H C 2.107 177.520 175.328 0.141 0.000 1.099 161 H CA 1.209 57.320 56.048 0.104 0.000 1.315 161 H CB -0.821 28.985 29.762 0.074 0.000 1.380 161 H HN 0.552 nan 8.280 nan 0.000 0.513 162 G N 0.542 109.490 108.800 0.248 0.000 2.440 162 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 162 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 162 G C 2.014 177.143 174.900 0.382 0.000 1.154 162 G CA 1.247 46.517 45.100 0.284 0.000 0.767 162 G HN 0.526 nan 8.290 nan 0.000 0.552 163 A N 0.643 123.644 122.820 0.301 0.000 1.873 163 A HA 0.137 4.456 4.320 -0.001 0.000 0.215 163 A C 2.436 180.308 177.584 0.478 0.000 1.186 163 A CA 1.196 53.459 52.037 0.377 0.000 0.616 163 A CB -0.429 18.752 19.000 0.301 0.000 0.823 163 A HN 0.335 nan 8.150 nan 0.000 0.442 164 L N -0.741 120.723 121.223 0.401 0.000 2.079 164 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 164 L C 2.505 179.608 176.870 0.388 0.000 1.081 164 L CA 1.818 56.910 54.840 0.419 0.000 0.752 164 L CB -0.686 41.556 42.059 0.306 0.000 0.896 164 L HN 0.462 nan 8.230 nan 0.000 0.433 165 E N -1.053 119.294 120.200 0.245 0.000 2.204 165 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 165 E C 1.626 178.259 176.600 0.056 0.000 0.989 165 E CA 0.712 57.151 56.400 0.065 0.000 0.824 165 E CB 0.097 29.764 29.700 -0.055 0.000 0.756 165 E HN 0.537 nan 8.360 nan 0.000 0.477 166 H N -1.655 117.569 119.070 0.256 0.000 2.549 166 H HA 0.005 4.561 4.556 -0.001 0.000 0.279 166 H C 1.006 176.446 175.328 0.185 0.000 1.018 166 H CA 0.036 56.203 56.048 0.197 0.000 1.175 166 H CB 0.329 30.192 29.762 0.167 0.000 1.485 166 H HN 0.270 nan 8.280 nan 0.000 0.543 167 Y N 1.485 121.910 120.300 0.209 0.000 2.181 167 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 167 Y C 2.111 177.953 175.900 -0.096 0.000 1.146 167 Y CA 1.198 59.283 58.100 -0.025 0.000 1.164 167 Y CB -0.419 37.904 38.460 -0.229 0.000 0.982 167 Y HN -0.106 nan 8.280 nan 0.000 0.515 168 V N 1.223 120.992 119.914 -0.242 0.000 2.515 168 V HA -0.289 3.830 4.120 -0.001 0.000 0.250 168 V C 2.100 177.997 176.094 -0.328 0.000 1.058 168 V CA 2.031 64.077 62.300 -0.422 0.000 1.064 168 V CB -0.696 30.971 31.823 -0.259 0.000 0.675 168 V HN 0.482 nan 8.190 nan 0.000 0.461 169 N N -0.698 117.900 118.700 -0.171 0.000 2.106 169 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 169 N C 1.829 177.174 175.510 -0.275 0.000 1.029 169 N CA 1.799 54.760 53.050 -0.149 0.000 0.848 169 N CB -0.750 37.729 38.487 -0.013 0.000 1.007 169 N HN 0.489 nan 8.380 nan 0.000 0.423 170 C N 0.488 119.596 119.300 -0.319 0.000 2.432 170 C HA 0.091 4.551 4.460 -0.001 0.000 0.280 170 C C 2.595 177.057 174.990 -0.880 0.000 1.353 170 C CA -0.089 58.596 59.018 -0.555 0.000 1.766 170 C CB -1.276 26.247 27.740 -0.361 0.000 1.924 170 C HN 0.307 nan 8.230 nan 0.000 0.509 171 L N 1.332 122.086 121.223 -0.781 0.000 2.017 171 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 171 L C 2.088 178.644 176.870 -0.524 0.000 1.073 171 L CA 2.641 57.040 54.840 -0.735 0.000 0.745 171 L CB -1.061 40.586 42.059 -0.686 0.000 0.894 171 L HN 0.408 nan 8.230 nan 0.000 0.432 172 D N -1.471 118.680 120.400 -0.415 0.000 2.117 172 D HA -0.226 4.414 4.640 -0.001 0.000 0.198 172 D C 2.180 178.291 176.300 -0.315 0.000 0.982 172 D CA 0.981 54.802 54.000 -0.299 0.000 0.828 172 D CB -0.063 40.602 40.800 -0.225 0.000 0.967 172 D HN 0.224 nan 8.370 nan 0.000 0.464 173 L N 0.337 121.319 121.223 -0.402 0.000 2.042 173 L HA -0.089 4.251 4.340 -0.001 0.000 0.210 173 L C 1.924 178.548 176.870 -0.410 0.000 1.076 173 L CA 1.581 56.172 54.840 -0.415 0.000 0.749 173 L CB -0.375 41.337 42.059 -0.578 0.000 0.893 173 L HN 0.260 nan 8.230 nan 0.000 0.432 174 V N -3.598 116.004 119.914 -0.519 0.000 3.342 174 V HA 0.261 4.381 4.120 -0.001 0.000 0.322 174 V C 0.891 176.832 176.094 -0.254 0.000 1.370 174 V CA 0.111 62.188 62.300 -0.373 0.000 1.170 174 V CB -0.940 30.597 31.823 -0.477 0.000 1.101 174 V HN 0.632 nan 8.190 nan 0.000 0.442 175 N N 2.592 121.147 118.700 -0.241 0.000 2.735 175 N HA -0.248 4.492 4.740 -0.001 0.000 0.248 175 N C 0.672 176.093 175.510 -0.149 0.000 1.083 175 N CA 1.126 54.077 53.050 -0.165 0.000 0.703 175 N CB -0.523 37.900 38.487 -0.108 0.000 1.005 175 N HN 0.864 nan 8.380 nan 0.000 0.550 176 R N -2.617 117.760 120.500 -0.206 0.000 3.994 176 R HA -0.192 4.148 4.340 -0.001 0.000 0.403 176 R C -0.485 175.790 176.300 -0.041 0.000 1.126 176 R CA 1.329 57.348 56.100 -0.135 0.000 1.143 176 R CB -1.477 28.767 30.300 -0.093 0.000 1.695 176 R HN 0.380 nan 8.270 nan 0.000 0.555 177 K N 1.803 122.172 120.400 -0.052 0.000 2.383 177 K HA 0.241 4.561 4.320 -0.001 0.000 0.286 177 K C 0.363 177.033 176.600 0.117 0.000 1.051 177 K CA 0.211 56.510 56.287 0.021 0.000 0.974 177 K CB 0.561 33.064 32.500 0.006 0.000 0.968 177 K HN 0.078 nan 8.250 nan 0.000 0.475 178 L N 5.270 126.556 121.223 0.106 0.000 2.334 178 L HA 0.466 4.806 4.340 -0.001 0.000 0.275 178 L C -1.807 175.077 176.870 0.022 0.000 1.036 178 L CA -2.100 52.787 54.840 0.079 0.000 0.807 178 L CB 1.141 43.224 42.059 0.040 0.000 1.231 178 L HN 0.514 nan 8.230 nan 0.000 0.438 179 P HA 0.551 nan 4.420 nan 0.000 0.283 179 P C -1.373 175.650 177.300 -0.462 0.000 1.271 179 P CA -0.395 62.406 63.100 -0.499 0.000 0.841 179 P CB 1.536 32.661 31.700 -0.958 0.000 1.122 180 F N -2.598 116.882 119.950 -0.783 0.000 2.719 180 F HA 0.781 5.307 4.527 -0.001 0.000 0.309 180 F C -1.152 174.525 175.800 -0.205 0.000 1.138 180 F CA -0.795 56.985 58.000 -0.367 0.000 0.943 180 F CB 1.097 40.113 39.000 0.027 0.000 1.304 180 F HN 0.561 nan 8.300 nan 0.000 0.445 181 G N 1.325 110.351 108.800 0.378 0.000 2.642 181 G HA2 0.689 4.648 3.960 -0.001 0.000 0.293 181 G HA3 0.689 4.648 3.960 -0.001 0.000 0.293 181 G C -2.386 172.822 174.900 0.513 0.000 1.341 181 G CA -1.185 44.147 45.100 0.387 0.000 0.916 181 G HN 0.834 nan 8.290 nan 0.000 0.474 182 L N 0.856 122.318 121.223 0.399 0.000 2.333 182 L HA 0.715 5.054 4.340 -0.001 0.000 0.280 182 L C 0.256 177.260 176.870 0.223 0.000 1.004 182 L CA -0.854 54.214 54.840 0.379 0.000 0.820 182 L CB 1.958 44.298 42.059 0.468 0.000 1.247 182 L HN 0.681 nan 8.230 nan 0.000 0.416 183 A N 3.839 126.774 122.820 0.192 0.000 2.355 183 A HA 0.822 5.141 4.320 -0.001 0.000 0.324 183 A C -0.983 176.807 177.584 0.343 0.000 1.117 183 A CA -0.436 51.722 52.037 0.201 0.000 0.785 183 A CB 1.994 20.993 19.000 -0.001 0.000 1.254 183 A HN 0.698 nan 8.150 nan 0.000 0.453 184 Q N 1.138 121.143 119.800 0.343 0.000 2.386 184 Q HA 0.588 4.928 4.340 -0.001 0.000 0.274 184 Q C -2.228 173.825 176.000 0.089 0.000 1.011 184 Q CA -0.479 55.495 55.803 0.286 0.000 0.867 184 Q CB 1.745 30.569 28.738 0.142 0.000 1.409 184 Q HN 0.720 nan 8.270 nan 0.000 0.395 185 I N 2.610 123.191 120.570 0.019 0.000 2.410 185 I HA 0.776 4.946 4.170 -0.001 0.000 0.286 185 I C 0.007 176.057 176.117 -0.111 0.000 1.009 185 I CA -0.576 60.631 61.300 -0.154 0.000 1.111 185 I CB 1.912 39.794 38.000 -0.197 0.000 1.262 185 I HN 0.733 nan 8.210 nan 0.000 0.443 186 G N 4.561 113.297 108.800 -0.106 0.000 2.623 186 G HA2 0.527 4.486 3.960 -0.001 0.000 0.290 186 G HA3 0.527 4.486 3.960 -0.001 0.000 0.290 186 G C -1.531 173.326 174.900 -0.071 0.000 1.437 186 G CA -0.505 44.550 45.100 -0.075 0.000 0.798 186 G HN 0.221 nan 8.290 nan 0.000 0.488 187 V N -0.349 119.548 119.914 -0.028 0.000 2.649 187 V HA 0.463 4.583 4.120 -0.001 0.000 0.292 187 V C 0.113 176.069 176.094 -0.231 0.000 1.055 187 V CA -0.181 62.041 62.300 -0.130 0.000 1.023 187 V CB 0.922 32.655 31.823 -0.150 0.000 0.992 187 V HN 0.862 nan 8.190 nan 0.000 0.480 188 C N 4.186 123.282 119.300 -0.340 0.000 2.779 188 C HA 0.766 5.226 4.460 -0.001 0.000 0.314 188 C C -0.589 174.113 174.990 -0.479 0.000 1.231 188 C CA -0.880 57.997 59.018 -0.235 0.000 1.652 188 C CB 1.512 29.257 27.740 0.008 0.000 2.198 188 C HN 0.689 nan 8.230 nan 0.000 0.483 189 F N 1.769 121.793 119.950 0.123 0.000 2.522 189 F HA 0.626 5.152 4.527 -0.001 0.000 0.324 189 F C 0.519 176.410 175.800 0.153 0.000 1.077 189 F CA -0.409 57.630 58.000 0.064 0.000 0.944 189 F CB 1.106 40.141 39.000 0.059 0.000 1.175 189 F HN 0.656 nan 8.300 nan 0.000 0.468 190 H N -0.338 118.917 119.070 0.308 0.000 2.954 190 H HA 0.472 5.028 4.556 -0.001 0.000 0.361 190 H C -3.465 172.039 175.328 0.293 0.000 1.122 190 H CA -2.510 53.686 56.048 0.247 0.000 1.217 190 H CB 1.803 31.653 29.762 0.146 0.000 1.776 190 H HN 0.244 nan 8.280 nan 0.000 0.533 191 P HA 0.116 nan 4.420 nan 0.000 0.271 191 P C -0.419 177.053 177.300 0.287 0.000 1.216 191 P CA -0.425 62.873 63.100 0.329 0.000 0.776 191 P CB 1.112 32.859 31.700 0.079 0.000 0.881 192 V N 2.655 122.716 119.914 0.244 0.000 2.487 192 V HA 0.518 4.637 4.120 -0.001 0.000 0.298 192 V C 0.319 176.487 176.094 0.122 0.000 1.028 192 V CA -0.189 62.222 62.300 0.184 0.000 0.860 192 V CB 1.021 32.943 31.823 0.165 0.000 0.991 192 V HN 0.973 nan 8.190 nan 0.000 0.427 204 R N 0.562 121.192 120.500 0.218 0.000 2.732 204 R HA 0.834 5.174 4.340 -0.001 0.000 0.278 204 R C -0.439 175.963 176.300 0.170 0.000 0.976 204 R CA -1.045 55.138 56.100 0.139 0.000 0.963 204 R CB 2.652 32.999 30.300 0.078 0.000 1.150 204 R HN 0.373 nan 8.270 nan 0.000 0.478 205 V N 1.828 121.697 119.914 -0.075 0.000 2.347 205 V HA 0.642 4.762 4.120 -0.001 0.000 0.280 205 V C -0.217 175.795 176.094 -0.136 0.000 1.021 205 V CA -0.213 61.983 62.300 -0.174 0.000 0.847 205 V CB 1.157 32.595 31.823 -0.641 0.000 0.990 205 V HN 0.841 nan 8.190 nan 0.000 0.444 206 G N 5.021 113.659 108.800 -0.270 0.000 2.400 206 G HA2 0.604 4.564 3.960 -0.001 0.000 0.301 206 G HA3 0.604 4.564 3.960 -0.001 0.000 0.301 206 G C -0.733 173.844 174.900 -0.538 0.000 1.154 206 G CA -0.511 44.305 45.100 -0.475 0.000 0.852 206 G HN 0.808 nan 8.290 nan 0.000 0.511 207 E N 0.282 120.314 120.200 -0.280 0.000 2.187 207 E HA 0.385 4.735 4.350 -0.001 0.000 0.268 207 E C -0.597 175.932 176.600 -0.117 0.000 0.896 207 E CA -0.766 55.465 56.400 -0.282 0.000 0.766 207 E CB 2.438 31.993 29.700 -0.242 0.000 1.142 207 E HN 0.600 nan 8.360 nan 0.000 0.408 208 K N 1.025 121.366 120.400 -0.098 0.000 2.443 208 K HA 0.365 4.684 4.320 -0.001 0.000 0.252 208 K C -1.116 175.463 176.600 -0.035 0.000 0.933 208 K CA -0.584 55.714 56.287 0.019 0.000 0.792 208 K CB 1.822 34.403 32.500 0.135 0.000 1.185 208 K HN 0.191 nan 8.250 nan 0.000 0.425 209 T N 3.226 117.783 114.554 0.005 0.000 2.727 209 T HA 0.064 4.414 4.350 -0.001 0.000 0.295 209 T C -0.612 174.068 174.700 -0.034 0.000 0.915 209 T CA -0.121 61.966 62.100 -0.022 0.000 1.066 209 T CB 0.436 69.308 68.868 0.005 0.000 0.891 209 T HN 0.650 nan 8.240 nan 0.000 0.516 210 E N 2.377 122.534 120.200 -0.072 0.000 2.204 210 E HA 0.596 4.945 4.350 -0.001 0.000 0.276 210 E C -0.926 175.541 176.600 -0.221 0.000 0.974 210 E CA -0.997 55.346 56.400 -0.095 0.000 0.815 210 E CB 0.932 30.600 29.700 -0.052 0.000 1.119 210 E HN 0.602 nan 8.360 nan 0.000 0.393 211 A N 3.434 126.043 122.820 -0.352 0.000 2.293 211 A HA 0.402 4.722 4.320 -0.001 0.000 0.312 211 A C -0.699 176.584 177.584 -0.502 0.000 1.309 211 A CA -0.581 50.971 52.037 -0.808 0.000 0.839 211 A CB 1.188 19.260 19.000 -1.546 0.000 1.155 211 A HN 0.420 nan 8.150 nan 0.000 0.501 212 S N 2.407 117.940 115.700 -0.277 0.000 2.482 212 S HA 0.707 5.177 4.470 -0.001 0.000 0.303 212 S C -1.058 173.651 174.600 0.182 0.000 1.091 212 S CA -0.505 57.697 58.200 0.004 0.000 1.057 212 S CB 1.038 64.237 63.200 -0.002 0.000 1.031 212 S HN 1.252 nan 8.310 nan 0.000 0.485 213 L N 5.577 126.871 121.223 0.117 0.000 2.349 213 L HA 0.745 5.085 4.340 -0.001 0.000 0.278 213 L C -1.528 175.268 176.870 -0.124 0.000 0.996 213 L CA -0.404 54.420 54.840 -0.026 0.000 0.825 213 L CB 1.751 43.632 42.059 -0.296 0.000 1.243 213 L HN 0.491 nan 8.230 nan 0.000 0.412 214 V N 5.341 125.194 119.914 -0.102 0.000 2.357 214 V HA 0.315 4.435 4.120 -0.001 0.000 0.284 214 V C -0.874 174.998 176.094 -0.369 0.000 1.018 214 V CA -0.434 61.717 62.300 -0.249 0.000 0.841 214 V CB 1.486 33.179 31.823 -0.216 0.000 0.991 214 V HN 0.823 nan 8.190 nan 0.000 0.437 215 W N 6.589 127.486 121.300 -0.672 0.000 2.329 215 W HA 0.565 5.224 4.660 -0.001 0.000 0.312 215 W C -1.642 174.447 176.519 -0.717 0.000 1.054 215 W CA -0.843 56.134 57.345 -0.614 0.000 1.245 215 W CB 1.422 30.599 29.460 -0.472 0.000 1.255 215 W HN 0.440 nan 8.180 nan 0.000 0.436 216 F N 4.327 123.869 119.950 -0.680 0.000 2.405 216 F HA 0.402 4.929 4.527 -0.001 0.000 0.355 216 F C 0.709 176.059 175.800 -0.750 0.000 1.121 216 F CA -0.163 57.456 58.000 -0.634 0.000 1.112 216 F CB 1.643 40.211 39.000 -0.721 0.000 1.126 216 F HN 0.024 nan 8.300 nan 0.000 0.481 217 T N 4.175 118.564 114.554 -0.275 0.000 2.889 217 T HA 0.462 4.812 4.350 -0.001 0.000 0.315 217 T C -3.012 171.699 174.700 0.019 0.000 1.291 217 T CA -2.141 59.844 62.100 -0.191 0.000 1.028 217 T CB 1.801 70.583 68.868 -0.144 0.000 1.235 217 T HN 0.176 nan 8.240 nan 0.000 0.491 218 P HA 0.167 nan 4.420 nan 0.000 0.269 218 P C 0.830 178.207 177.300 0.128 0.000 1.209 218 P CA 0.086 63.244 63.100 0.096 0.000 0.776 218 P CB 0.291 32.054 31.700 0.104 0.000 0.876 219 T N 2.215 116.831 114.554 0.103 0.000 2.737 219 T HA -0.212 4.138 4.350 -0.001 0.000 0.269 219 T C 1.728 176.501 174.700 0.122 0.000 1.040 219 T CA 1.826 63.992 62.100 0.109 0.000 1.142 219 T CB -0.424 68.493 68.868 0.082 0.000 0.861 219 T HN 0.592 nan 8.240 nan 0.000 0.456 220 R N 1.626 122.191 120.500 0.109 0.000 2.152 220 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 220 R C 1.759 178.129 176.300 0.117 0.000 1.117 220 R CA 1.820 57.979 56.100 0.098 0.000 0.981 220 R CB -0.739 29.607 30.300 0.078 0.000 0.870 220 R HN 0.501 nan 8.270 nan 0.000 0.451 221 T N -2.015 112.645 114.554 0.176 0.000 3.085 221 T HA 0.119 4.468 4.350 -0.001 0.000 0.264 221 T C 1.628 176.528 174.700 0.333 0.000 1.019 221 T CA 0.083 62.304 62.100 0.202 0.000 0.910 221 T CB 0.668 69.683 68.868 0.245 0.000 1.059 221 T HN 0.326 nan 8.240 nan 0.000 0.542 222 S N 1.720 117.604 115.700 0.307 0.000 2.368 222 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 222 S C 2.182 176.971 174.600 0.316 0.000 1.030 222 S CA 1.348 59.759 58.200 0.351 0.000 0.999 222 S CB -0.970 62.373 63.200 0.238 0.000 0.844 222 S HN 0.391 nan 8.310 nan 0.000 0.459 223 S N 1.982 117.808 115.700 0.210 0.000 2.348 223 S HA -0.132 4.338 4.470 -0.001 0.000 0.221 223 S C 2.198 176.893 174.600 0.158 0.000 1.033 223 S CA 1.585 59.884 58.200 0.165 0.000 1.010 223 S CB -0.505 62.761 63.200 0.109 0.000 0.891 223 S HN 0.718 nan 8.310 nan 0.000 0.442 224 Q N -0.654 119.205 119.800 0.099 0.000 2.124 224 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 224 Q C 1.881 177.899 176.000 0.031 0.000 0.977 224 Q CA 1.589 57.395 55.803 0.004 0.000 0.850 224 Q CB -0.250 28.401 28.738 -0.145 0.000 0.901 224 Q HN 0.645 nan 8.270 nan 0.000 0.429 225 W N 0.289 121.706 121.300 0.195 0.000 2.418 225 W HA -0.103 4.556 4.660 -0.001 0.000 0.292 225 W C 1.954 178.652 176.519 0.299 0.000 1.213 225 W CA 0.054 57.533 57.345 0.223 0.000 1.283 225 W CB -0.099 29.620 29.460 0.431 0.000 1.119 225 W HN 0.185 nan 8.180 nan 0.000 0.542 226 L N 0.609 122.130 121.223 0.496 0.000 2.046 226 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 226 L C 1.711 178.747 176.870 0.276 0.000 1.077 226 L CA 2.114 57.177 54.840 0.372 0.000 0.747 226 L CB -0.938 41.274 42.059 0.254 0.000 0.896 226 L HN -0.163 nan 8.230 nan 0.000 0.432 227 D N -1.066 119.464 120.400 0.216 0.000 2.144 227 D HA -0.212 4.427 4.640 -0.001 0.000 0.200 227 D C 1.990 178.343 176.300 0.088 0.000 0.978 227 D CA 1.442 55.531 54.000 0.148 0.000 0.833 227 D CB -0.245 40.657 40.800 0.169 0.000 0.961 227 D HN 0.438 nan 8.370 nan 0.000 0.470 228 F N -0.114 119.805 119.950 -0.051 0.000 2.102 228 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 228 F C 2.000 177.667 175.800 -0.222 0.000 1.105 228 F CA 1.478 59.364 58.000 -0.191 0.000 1.239 228 F CB -0.563 38.235 39.000 -0.337 0.000 0.991 228 F HN -0.043 nan 8.300 nan 0.000 0.474 229 W N 0.104 121.513 121.300 0.181 0.000 2.388 229 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 229 W C 2.252 178.705 176.519 -0.109 0.000 1.212 229 W CA 0.715 58.052 57.345 -0.014 0.000 1.271 229 W CB -0.615 28.862 29.460 0.028 0.000 1.126 229 W HN 0.159 nan 8.180 nan 0.000 0.535 230 L N 1.010 122.309 121.223 0.126 0.000 2.012 230 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 230 L C 2.535 179.360 176.870 -0.076 0.000 1.073 230 L CA 1.956 56.821 54.840 0.041 0.000 0.748 230 L CB -0.854 41.222 42.059 0.029 0.000 0.891 230 L HN -0.080 nan 8.230 nan 0.000 0.431 231 R N -1.440 118.910 120.500 -0.250 0.000 2.073 231 R HA -0.241 4.098 4.340 -0.001 0.000 0.234 231 R C 2.447 178.397 176.300 -0.583 0.000 1.134 231 R CA 1.866 57.692 56.100 -0.456 0.000 0.952 231 R CB -0.569 29.301 30.300 -0.717 0.000 0.850 231 R HN 0.615 nan 8.270 nan 0.000 0.433 232 H N 0.341 118.894 119.070 -0.862 0.000 2.352 232 H HA -0.045 4.511 4.556 -0.001 0.000 0.299 232 H C 2.053 177.283 175.328 -0.163 0.000 1.097 232 H CA 1.829 57.532 56.048 -0.574 0.000 1.311 232 H CB 0.214 29.620 29.762 -0.594 0.000 1.377 232 H HN 0.007 nan 8.280 nan 0.000 0.504 233 R N -0.122 120.382 120.500 0.006 0.000 2.090 233 R HA -0.071 4.268 4.340 -0.001 0.000 0.228 233 R C 2.353 178.782 176.300 0.215 0.000 1.110 233 R CA 0.897 57.045 56.100 0.080 0.000 0.973 233 R CB -0.959 29.438 30.300 0.162 0.000 0.869 233 R HN 0.352 nan 8.270 nan 0.000 0.440 234 L N 1.217 122.528 121.223 0.146 0.000 2.046 234 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 234 L C 2.107 179.045 176.870 0.113 0.000 1.077 234 L CA 1.579 56.536 54.840 0.195 0.000 0.747 234 L CB -0.560 41.546 42.059 0.078 0.000 0.896 234 L HN 0.067 nan 8.230 nan 0.000 0.432 235 L N -2.207 118.994 121.223 -0.038 0.000 2.201 235 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 235 L C 2.336 179.114 176.870 -0.153 0.000 1.105 235 L CA 1.283 56.057 54.840 -0.109 0.000 0.775 235 L CB -0.681 41.283 42.059 -0.158 0.000 0.913 235 L HN 0.515 nan 8.230 nan 0.000 0.440 236 W N 0.210 121.308 121.300 -0.338 0.000 2.379 236 W HA -0.194 4.465 4.660 -0.001 0.000 0.307 236 W C 2.067 178.390 176.519 -0.326 0.000 1.200 236 W CA 1.135 58.228 57.345 -0.420 0.000 1.297 236 W CB -0.411 28.769 29.460 -0.466 0.000 1.140 236 W HN 0.031 nan 8.180 nan 0.000 0.507 237 W N 0.345 121.648 121.300 0.005 0.000 2.388 237 W HA -0.073 4.587 4.660 -0.000 0.000 0.294 237 W C 2.568 178.704 176.519 -0.640 0.000 1.212 237 W CA 1.428 58.571 57.345 -0.337 0.000 1.271 237 W CB -0.593 28.640 29.460 -0.377 0.000 1.126 237 W HN -0.276 nan 8.180 nan 0.000 0.535 238 R N 0.930 121.301 120.500 -0.214 0.000 2.115 238 R HA -0.112 4.227 4.340 -0.001 0.000 0.226 238 R C 2.127 178.294 176.300 -0.222 0.000 1.100 238 R CA 1.499 57.492 56.100 -0.178 0.000 0.980 238 R CB -0.497 29.773 30.300 -0.050 0.000 0.875 238 R HN 0.275 nan 8.270 nan 0.000 0.445 239 K N -0.095 120.046 120.400 -0.431 0.000 2.360 239 K HA -0.098 4.222 4.320 -0.001 0.000 0.201 239 K C 0.781 176.979 176.600 -0.669 0.000 1.046 239 K CA 1.300 57.243 56.287 -0.573 0.000 0.945 239 K CB 0.013 32.034 32.500 -0.798 0.000 0.750 239 K HN 0.095 nan 8.250 nan 0.000 0.464 240 F N 1.353 121.060 119.950 -0.405 0.000 2.721 240 F HA 0.359 4.885 4.527 -0.000 0.000 0.301 240 F C 1.080 176.871 175.800 -0.015 0.000 1.096 240 F CA -0.751 56.968 58.000 -0.469 0.000 1.308 240 F CB 0.187 38.696 39.000 -0.819 0.000 1.086 240 F HN 0.004 nan 8.300 nan 0.000 0.587 241 A N 0.497 123.468 122.820 0.251 0.000 2.340 241 A HA 0.374 4.693 4.320 -0.001 0.000 0.268 241 A C 1.292 179.034 177.584 0.265 0.000 1.100 241 A CA -0.275 51.987 52.037 0.374 0.000 0.803 241 A CB 0.542 19.785 19.000 0.406 0.000 1.043 241 A HN 0.130 nan 8.150 nan 0.000 0.488 242 M N 0.702 120.465 119.600 0.271 0.000 2.334 242 M HA 0.050 4.530 4.480 -0.001 0.000 0.266 242 M C 0.396 176.785 176.300 0.148 0.000 1.082 242 M CA 1.162 56.568 55.300 0.176 0.000 1.141 242 M CB -0.477 32.215 32.600 0.154 0.000 1.380 242 M HN 0.569 nan 8.290 nan 0.000 0.440 243 S N 1.075 116.890 115.700 0.192 0.000 2.130 243 S HA 0.257 4.726 4.470 -0.001 0.000 0.165 243 S C -1.725 172.999 174.600 0.207 0.000 1.677 243 S CA -1.057 57.227 58.200 0.140 0.000 1.227 243 S CB 1.091 64.342 63.200 0.085 0.000 1.115 243 S HN 0.098 nan 8.310 nan 0.000 0.452 244 P HA -0.177 nan 4.420 nan 0.000 0.217 244 P C 1.597 179.025 177.300 0.214 0.000 1.148 244 P CA 1.282 64.525 63.100 0.238 0.000 0.828 244 P CB -0.146 31.620 31.700 0.110 0.000 0.783 245 S N -1.253 114.505 115.700 0.096 0.000 2.500 245 S HA -0.094 4.376 4.470 -0.001 0.000 0.239 245 S C 1.692 176.267 174.600 -0.041 0.000 0.989 245 S CA 0.792 59.008 58.200 0.028 0.000 0.951 245 S CB -1.174 62.019 63.200 -0.011 0.000 0.759 245 S HN 0.052 nan 8.310 nan 0.000 0.523 246 N N 0.595 119.246 118.700 -0.080 0.000 2.461 246 N HA 0.227 4.967 4.740 -0.001 0.000 0.188 246 N C -0.956 174.232 175.510 -0.538 0.000 1.134 246 N CA 0.273 53.093 53.050 -0.384 0.000 0.878 246 N CB -0.193 37.970 38.487 -0.539 0.000 0.972 246 N HN 0.445 nan 8.380 nan 0.000 0.456 247 F N 0.429 120.324 119.950 -0.092 0.000 2.388 247 F HA 0.334 4.861 4.527 -0.000 0.000 0.358 247 F C 0.762 176.537 175.800 -0.043 0.000 1.122 247 F CA -0.736 57.233 58.000 -0.053 0.000 1.056 247 F CB 1.242 40.263 39.000 0.035 0.000 1.155 247 F HN -0.211 nan 8.300 nan 0.000 0.461 248 S N 1.363 117.114 115.700 0.085 0.000 2.732 248 S HA 0.916 5.385 4.470 -0.001 0.000 0.293 248 S C -0.640 174.051 174.600 0.152 0.000 1.159 248 S CA -0.681 57.568 58.200 0.083 0.000 0.847 248 S CB 1.801 65.001 63.200 -0.001 0.000 1.169 248 S HN 0.589 nan 8.310 nan 0.000 0.501 249 S N -0.350 115.430 115.700 0.133 0.000 2.632 249 S HA 0.951 5.421 4.470 -0.001 0.000 0.289 249 S C -0.777 173.914 174.600 0.153 0.000 1.115 249 S CA -0.594 57.698 58.200 0.153 0.000 0.889 249 S CB 1.306 64.552 63.200 0.077 0.000 1.116 249 S HN 2.066 nan 8.310 nan 0.000 0.486 250 A N 1.062 123.985 122.820 0.171 0.000 2.540 250 A HA 0.669 4.989 4.320 -0.001 0.000 0.297 250 A C -1.685 175.938 177.584 0.064 0.000 1.056 250 A CA -0.782 51.329 52.037 0.123 0.000 0.700 250 A CB 1.111 20.213 19.000 0.170 0.000 1.280 250 A HN 0.737 nan 8.150 nan 0.000 0.398 251 D N 0.531 120.948 120.400 0.028 0.000 2.283 251 D HA 0.640 5.280 4.640 -0.001 0.000 0.248 251 D C 0.309 176.609 176.300 0.000 0.000 1.072 251 D CA 0.349 54.345 54.000 -0.006 0.000 0.929 251 D CB 1.396 42.201 40.800 0.009 0.000 1.182 251 D HN 0.979 nan 8.370 nan 0.000 0.433 252 C N -0.307 118.973 119.300 -0.033 0.000 3.293 252 C HA 0.833 5.293 4.460 -0.001 0.000 0.362 252 C C -1.590 173.468 174.990 0.113 0.000 1.539 252 C CA -0.879 58.159 59.018 0.033 0.000 1.201 252 C CB 1.296 29.053 27.740 0.028 0.000 1.770 252 C HN 0.759 nan 8.230 nan 0.000 0.440 253 Q N 0.482 120.440 119.800 0.262 0.000 2.435 253 Q HA 0.664 5.004 4.340 -0.001 0.000 0.282 253 Q C -1.772 174.456 176.000 0.379 0.000 1.020 253 Q CA -0.350 55.679 55.803 0.377 0.000 0.820 253 Q CB 1.956 30.817 28.738 0.205 0.000 1.436 253 Q HN 0.832 nan 8.270 nan 0.000 0.395 254 D N 0.075 120.624 120.400 0.249 0.000 2.478 254 D HA 0.081 4.721 4.640 -0.001 0.000 0.263 254 D C 0.539 176.840 176.300 0.002 0.000 1.153 254 D CA -0.201 53.799 54.000 0.000 0.000 1.038 254 D CB 0.589 41.168 40.800 -0.369 0.000 1.120 254 D HN 0.773 nan 8.370 nan 0.000 0.564 255 E N -0.473 119.705 120.200 -0.037 0.000 2.233 255 E HA -0.181 4.169 4.350 -0.001 0.000 0.199 255 E C 1.546 178.136 176.600 -0.016 0.000 1.004 255 E CA 1.031 57.420 56.400 -0.019 0.000 0.819 255 E CB -0.491 29.188 29.700 -0.035 0.000 0.738 255 E HN 0.397 nan 8.360 nan 0.000 0.478 256 L N -0.191 121.012 121.223 -0.034 0.000 2.607 256 L HA 0.278 4.617 4.340 -0.001 0.000 0.228 256 L C 1.385 178.261 176.870 0.010 0.000 1.123 256 L CA 0.285 55.114 54.840 -0.019 0.000 0.890 256 L CB 0.302 42.337 42.059 -0.041 0.000 1.103 256 L HN 0.364 nan 8.230 nan 0.000 0.468 257 G N 0.391 109.210 108.800 0.032 0.000 2.159 257 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.256 257 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.256 257 G C 0.372 175.329 174.900 0.094 0.000 0.977 257 G CA -0.299 44.838 45.100 0.063 0.000 0.652 257 G HN 0.354 nan 8.290 nan 0.000 0.531 258 R N 0.763 121.322 120.500 0.097 0.000 2.490 258 R HA 0.393 4.733 4.340 -0.001 0.000 0.280 258 R C 0.490 176.974 176.300 0.308 0.000 1.077 258 R CA -0.094 56.100 56.100 0.158 0.000 1.065 258 R CB 0.656 31.015 30.300 0.100 0.000 1.003 258 R HN 0.205 nan 8.270 nan 0.000 0.470 259 K N 1.257 121.823 120.400 0.277 0.000 2.144 259 K HA 0.476 4.796 4.320 -0.001 0.000 0.270 259 K C 0.273 177.036 176.600 0.272 0.000 1.005 259 K CA -0.431 56.009 56.287 0.255 0.000 0.932 259 K CB 1.705 34.295 32.500 0.150 0.000 1.021 259 K HN 0.807 nan 8.250 nan 0.000 0.462 260 G N -0.013 108.781 108.800 -0.011 0.000 2.548 260 G HA2 0.457 4.417 3.960 -0.001 0.000 0.301 260 G HA3 0.457 4.417 3.960 -0.001 0.000 0.301 260 G C -1.452 173.189 174.900 -0.433 0.000 1.349 260 G CA -0.483 44.369 45.100 -0.413 0.000 0.792 260 G HN 0.420 nan 8.290 nan 0.000 0.481 261 S N -0.858 114.549 115.700 -0.488 0.000 2.588 261 S HA 0.710 5.180 4.470 -0.001 0.000 0.275 261 S C -0.961 173.437 174.600 -0.336 0.000 1.130 261 S CA -0.783 57.244 58.200 -0.289 0.000 0.855 261 S CB 2.287 65.412 63.200 -0.124 0.000 1.116 261 S HN 0.593 nan 8.310 nan 0.000 0.472 262 K N 1.254 121.514 120.400 -0.232 0.000 2.375 262 K HA 0.632 4.952 4.320 -0.001 0.000 0.249 262 K C -1.376 175.027 176.600 -0.327 0.000 0.942 262 K CA -0.683 55.399 56.287 -0.342 0.000 0.806 262 K CB 1.768 33.990 32.500 -0.463 0.000 1.227 262 K HN 0.416 nan 8.250 nan 0.000 0.430 263 L N 2.923 123.916 121.223 -0.383 0.000 2.329 263 L HA 0.532 4.871 4.340 -0.001 0.000 0.279 263 L C -1.047 175.565 176.870 -0.431 0.000 1.014 263 L CA -0.948 53.758 54.840 -0.223 0.000 0.814 263 L CB 0.732 42.763 42.059 -0.047 0.000 1.257 263 L HN 0.567 nan 8.230 nan 0.000 0.424 264 Y N 1.084 121.321 120.300 -0.104 0.000 2.570 264 Y HA 0.469 5.019 4.550 -0.001 0.000 0.345 264 Y C -0.778 174.953 175.900 -0.282 0.000 1.014 264 Y CA -0.781 57.222 58.100 -0.161 0.000 1.063 264 Y CB 2.198 40.566 38.460 -0.153 0.000 1.272 264 Y HN 0.356 nan 8.280 nan 0.000 0.477 265 Y N 0.039 120.124 120.300 -0.359 0.000 2.409 265 Y HA 0.510 5.060 4.550 -0.001 0.000 0.343 265 Y C -0.537 174.907 175.900 -0.760 0.000 0.973 265 Y CA -1.100 56.486 58.100 -0.855 0.000 1.064 265 Y CB 1.872 39.580 38.460 -1.254 0.000 1.207 265 Y HN 0.542 nan 8.280 nan 0.000 0.452 266 S N 7.179 121.879 115.700 -1.666 0.000 2.701 266 S HA 0.272 4.742 4.470 -0.001 0.000 0.317 266 S C -0.621 173.178 174.600 -1.334 0.000 1.149 266 S CA -0.273 57.221 58.200 -1.176 0.000 1.052 266 S CB -1.046 61.647 63.200 -0.845 0.000 1.257 266 S HN 0.459 nan 8.310 nan 0.000 0.532 267 F N 3.127 122.492 119.950 -0.975 0.000 2.403 267 F HA 0.282 4.809 4.527 -0.000 0.000 0.320 267 F C -1.073 174.104 175.800 -1.037 0.000 1.176 267 F CA -1.953 55.345 58.000 -1.169 0.000 1.206 267 F CB -0.088 37.702 39.000 -2.015 0.000 1.235 267 F HN 0.313 nan 8.300 nan 0.000 0.565 268 P HA -0.173 nan 4.420 nan 0.000 0.219 268 P C 0.508 177.737 177.300 -0.117 0.000 1.146 268 P CA 1.516 64.471 63.100 -0.241 0.000 0.808 268 P CB -0.171 31.543 31.700 0.022 0.000 0.779 269 W N -1.542 119.734 121.300 -0.040 0.000 3.330 269 W HA 0.622 5.282 4.660 -0.000 0.000 0.348 269 W C 0.333 176.832 176.519 -0.034 0.000 1.205 269 W CA 0.188 57.511 57.345 -0.037 0.000 1.841 269 W CB -0.244 29.188 29.460 -0.048 0.000 1.084 269 W HN 0.006 nan 8.180 nan 0.000 0.665 270 G N 0.835 109.411 108.800 -0.374 0.000 2.354 270 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.582 270 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.582 270 G C -1.145 173.561 174.900 -0.322 0.000 1.316 270 G CA -1.410 43.537 45.100 -0.256 0.000 0.995 270 G HN 0.083 nan 8.290 nan 0.000 0.573 271 K N 0.764 121.036 120.400 -0.213 0.000 2.298 271 K HA 0.442 4.761 4.320 -0.001 0.000 0.280 271 K C -0.400 176.247 176.600 0.078 0.000 1.032 271 K CA -0.089 56.100 56.287 -0.163 0.000 0.958 271 K CB 0.816 33.152 32.500 -0.274 0.000 0.978 271 K HN 0.412 nan 8.250 nan 0.000 0.472 272 E N 3.682 124.020 120.200 0.230 0.000 2.234 272 E HA 0.248 4.598 4.350 -0.001 0.000 0.266 272 E C -2.569 174.200 176.600 0.281 0.000 0.877 272 E CA -2.278 54.320 56.400 0.329 0.000 0.758 272 E CB 1.910 31.857 29.700 0.412 0.000 1.170 272 E HN 0.352 nan 8.360 nan 0.000 0.415 273 P HA 0.137 nan 4.420 nan 0.000 0.276 273 P C 0.765 178.002 177.300 -0.105 0.000 1.264 273 P CA 0.078 63.033 63.100 -0.241 0.000 0.769 273 P CB 0.265 31.808 31.700 -0.263 0.000 0.840 274 I N 0.173 120.645 120.570 -0.165 0.000 3.941 274 I HA 0.387 4.556 4.170 -0.001 0.000 0.321 274 I C 0.378 176.503 176.117 0.013 0.000 1.284 274 I CA 0.155 61.403 61.300 -0.088 0.000 1.226 274 I CB 0.267 38.069 38.000 -0.330 0.000 1.045 274 I HN 0.229 nan 8.210 nan 0.000 0.420 275 E N 1.395 121.568 120.200 -0.046 0.000 2.378 275 E HA 0.397 4.747 4.350 -0.001 0.000 0.283 275 E C -1.075 175.489 176.600 -0.060 0.000 0.979 275 E CA -0.562 55.876 56.400 0.062 0.000 0.795 275 E CB 1.909 31.778 29.700 0.281 0.000 1.221 275 E HN 0.267 nan 8.360 nan 0.000 0.428 276 T N 0.850 115.383 114.554 -0.034 0.000 2.900 276 T HA 0.741 5.090 4.350 -0.001 0.000 0.295 276 T C -1.159 173.457 174.700 -0.139 0.000 1.044 276 T CA -0.765 61.246 62.100 -0.148 0.000 0.995 276 T CB 0.999 69.817 68.868 -0.083 0.000 1.072 276 T HN 0.227 nan 8.240 nan 0.000 0.473 277 L N 2.081 123.119 121.223 -0.309 0.000 2.409 277 L HA 0.691 5.031 4.340 -0.001 0.000 0.272 277 L C -1.247 175.425 176.870 -0.329 0.000 0.980 277 L CA -0.342 54.390 54.840 -0.180 0.000 0.826 277 L CB 1.833 43.847 42.059 -0.074 0.000 1.268 277 L HN 0.780 nan 8.230 nan 0.000 0.407 278 W N 1.945 123.263 121.300 0.030 0.000 2.819 278 W HA 0.460 5.120 4.660 -0.001 0.000 0.337 278 W C 0.074 176.618 176.519 0.042 0.000 1.077 278 W CA -0.523 56.843 57.345 0.034 0.000 1.226 278 W CB 1.691 31.159 29.460 0.013 0.000 1.419 278 W HN 0.321 nan 8.180 nan 0.000 0.502 279 N N 3.333 122.256 118.700 0.371 0.000 2.558 279 N HA 0.196 4.936 4.740 -0.001 0.000 0.233 279 N C 0.208 175.844 175.510 0.210 0.000 1.038 279 N CA 0.014 53.210 53.050 0.244 0.000 0.934 279 N CB 0.645 39.262 38.487 0.217 0.000 1.175 279 N HN 0.570 nan 8.380 nan 0.000 0.512 280 L N 2.025 123.333 121.223 0.142 0.000 2.418 280 L HA 0.220 4.560 4.340 -0.001 0.000 0.218 280 L C 1.519 178.416 176.870 0.044 0.000 1.125 280 L CA 0.433 55.310 54.840 0.062 0.000 0.835 280 L CB -0.730 41.337 42.059 0.013 0.000 0.953 280 L HN 0.696 nan 8.230 nan 0.000 0.454 281 G N 1.651 110.488 108.800 0.062 0.000 2.542 281 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.235 281 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.235 281 G C -0.050 174.873 174.900 0.038 0.000 1.286 281 G CA 0.172 45.304 45.100 0.053 0.000 0.904 281 G HN 0.422 nan 8.290 nan 0.000 0.577 282 D N -0.712 119.710 120.400 0.038 0.000 2.433 282 D HA 0.104 4.744 4.640 -0.001 0.000 0.211 282 D C 1.765 178.094 176.300 0.048 0.000 1.114 282 D CA 1.096 55.118 54.000 0.036 0.000 0.837 282 D CB -0.113 40.707 40.800 0.033 0.000 0.984 282 D HN 0.705 nan 8.370 nan 0.000 0.505 283 Q N 0.834 120.659 119.800 0.042 0.000 2.029 283 Q HA -0.310 4.030 4.340 -0.001 0.000 0.209 283 Q C 1.223 177.270 176.000 0.078 0.000 0.999 283 Q CA 2.249 58.081 55.803 0.048 0.000 0.857 283 Q CB 0.075 28.822 28.738 0.016 0.000 0.926 283 Q HN 0.205 nan 8.270 nan 0.000 0.415 284 E N 0.343 120.582 120.200 0.065 0.000 2.110 284 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 284 E C 1.786 178.486 176.600 0.166 0.000 0.988 284 E CA 1.087 57.554 56.400 0.112 0.000 0.804 284 E CB -0.255 29.496 29.700 0.086 0.000 0.745 284 E HN 0.314 nan 8.360 nan 0.000 0.458 285 L N 0.250 121.551 121.223 0.130 0.000 2.056 285 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 285 L C 1.867 178.854 176.870 0.195 0.000 1.078 285 L CA 1.542 56.470 54.840 0.148 0.000 0.749 285 L CB -0.336 41.745 42.059 0.037 0.000 0.901 285 L HN 0.160 nan 8.230 nan 0.000 0.433 286 L N -1.170 120.141 121.223 0.146 0.000 2.046 286 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 286 L C 2.569 179.533 176.870 0.155 0.000 1.077 286 L CA 1.608 56.534 54.840 0.144 0.000 0.747 286 L CB -0.671 41.450 42.059 0.102 0.000 0.896 286 L HN 0.443 nan 8.230 nan 0.000 0.432 287 H N -0.699 118.405 119.070 0.057 0.000 2.518 287 H HA -0.120 4.436 4.556 -0.001 0.000 0.289 287 H C 1.890 177.208 175.328 -0.018 0.000 1.051 287 H CA 1.614 57.675 56.048 0.022 0.000 1.280 287 H CB 0.175 29.946 29.762 0.015 0.000 1.380 287 H HN 0.140 nan 8.280 nan 0.000 0.566 288 T N -0.702 113.866 114.554 0.024 0.000 3.067 288 T HA -0.038 4.312 4.350 -0.001 0.000 0.261 288 T C -0.346 174.047 174.700 -0.511 0.000 1.110 288 T CA 0.683 62.650 62.100 -0.222 0.000 1.113 288 T CB 0.002 68.752 68.868 -0.197 0.000 0.917 288 T HN 0.333 nan 8.240 nan 0.000 0.499 289 Y N 1.604 121.893 120.300 -0.018 0.000 2.473 289 Y HA 0.294 4.843 4.550 -0.000 0.000 0.345 289 Y C -2.522 173.357 175.900 -0.034 0.000 0.932 289 Y CA -3.218 54.872 58.100 -0.016 0.000 1.124 289 Y CB 0.512 38.984 38.460 0.021 0.000 1.162 289 Y HN 0.015 nan 8.280 nan 0.000 0.629 290 P HA 0.087 nan 4.420 nan 0.000 0.263 290 P C 1.028 178.337 177.300 0.016 0.000 1.195 290 P CA 1.340 64.430 63.100 -0.017 0.000 0.762 290 P CB 1.253 32.892 31.700 -0.100 0.000 0.799 291 G N 3.569 112.385 108.800 0.026 0.000 2.179 291 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 291 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 291 G C 0.506 175.429 174.900 0.038 0.000 0.977 291 G CA 0.192 45.307 45.100 0.024 0.000 0.641 291 G HN 0.631 nan 8.290 nan 0.000 0.533 292 N N -0.839 117.900 118.700 0.066 0.000 2.241 292 N HA 0.300 5.040 4.740 -0.001 0.000 0.238 292 N C 1.727 177.262 175.510 0.042 0.000 1.244 292 N CA 0.154 53.240 53.050 0.060 0.000 0.880 292 N CB 0.910 39.458 38.487 0.102 0.000 1.179 292 N HN 0.152 nan 8.380 nan 0.000 0.513 293 V N 0.230 120.173 119.914 0.048 0.000 2.380 293 V HA -0.256 3.864 4.120 -0.001 0.000 0.251 293 V C 2.068 178.169 176.094 0.012 0.000 1.063 293 V CA 1.754 64.076 62.300 0.036 0.000 1.055 293 V CB -0.388 31.459 31.823 0.040 0.000 0.657 293 V HN 0.325 nan 8.190 nan 0.000 0.455 294 S N 0.087 115.792 115.700 0.009 0.000 2.442 294 S HA -0.142 4.327 4.470 -0.001 0.000 0.236 294 S C 1.772 176.365 174.600 -0.012 0.000 1.007 294 S CA 1.731 59.931 58.200 0.001 0.000 0.965 294 S CB -0.301 62.900 63.200 0.002 0.000 0.773 294 S HN 0.891 nan 8.310 nan 0.000 0.504 295 T N -0.704 113.835 114.554 -0.024 0.000 3.174 295 T HA 0.356 4.706 4.350 -0.001 0.000 0.269 295 T C 0.801 175.451 174.700 -0.083 0.000 1.017 295 T CA -0.397 61.674 62.100 -0.048 0.000 0.899 295 T CB -0.578 68.261 68.868 -0.048 0.000 1.077 295 T HN 0.526 nan 8.240 nan 0.000 0.552 296 I N -1.846 118.683 120.570 -0.069 0.000 3.927 296 I HA 0.425 4.594 4.170 -0.001 0.000 0.332 296 I C 0.017 176.168 176.117 0.058 0.000 1.485 296 I CA -0.957 60.306 61.300 -0.062 0.000 1.131 296 I CB -0.077 37.835 38.000 -0.147 0.000 1.092 296 I HN 0.004 nan 8.210 nan 0.000 0.410 297 Q N 2.239 122.050 119.800 0.018 0.000 2.293 297 Q HA 0.555 4.895 4.340 -0.001 0.000 0.251 297 Q C 0.352 176.379 176.000 0.045 0.000 0.930 297 Q CA -0.225 55.603 55.803 0.042 0.000 0.893 297 Q CB 1.800 30.550 28.738 0.019 0.000 1.215 297 Q HN 0.540 nan 8.270 nan 0.000 0.425 298 G N 1.295 110.143 108.800 0.081 0.000 2.552 298 G HA2 0.554 4.514 3.960 -0.001 0.000 0.324 298 G HA3 0.554 4.514 3.960 -0.001 0.000 0.324 298 G C -0.891 174.038 174.900 0.049 0.000 1.217 298 G CA -0.877 44.268 45.100 0.076 0.000 0.989 298 G HN 0.472 nan 8.290 nan 0.000 0.490 299 R N 0.284 120.808 120.500 0.039 0.000 2.229 299 R HA 0.325 4.665 4.340 -0.001 0.000 0.328 299 R C -1.172 175.155 176.300 0.044 0.000 1.009 299 R CA -0.570 55.549 56.100 0.031 0.000 0.864 299 R CB 1.629 31.938 30.300 0.015 0.000 1.085 299 R HN 0.419 nan 8.270 nan 0.000 0.453 300 D N 2.992 123.419 120.400 0.045 0.000 2.485 300 D HA 0.270 4.910 4.640 -0.001 0.000 0.256 300 D C 0.945 177.272 176.300 0.046 0.000 1.141 300 D CA 0.479 54.511 54.000 0.054 0.000 0.942 300 D CB 0.417 41.253 40.800 0.059 0.000 1.003 300 D HN 0.681 nan 8.370 nan 0.000 0.507 301 G N 4.230 113.055 108.800 0.042 0.000 2.609 301 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.288 301 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.288 301 G C 0.841 175.755 174.900 0.024 0.000 1.211 301 G CA 0.468 45.588 45.100 0.033 0.000 0.963 301 G HN 0.601 nan 8.290 nan 0.000 0.541 302 R N 0.627 121.140 120.500 0.022 0.000 2.362 302 R HA 0.558 4.897 4.340 -0.001 0.000 0.227 302 R C 0.858 177.168 176.300 0.017 0.000 0.905 302 R CA 0.400 56.509 56.100 0.016 0.000 1.067 302 R CB 0.291 30.599 30.300 0.014 0.000 1.078 302 R HN 0.406 nan 8.270 nan 0.000 0.516 303 K N 0.989 121.403 120.400 0.022 0.000 2.118 303 K HA 0.316 4.636 4.320 -0.001 0.000 0.254 303 K C -0.915 175.700 176.600 0.024 0.000 0.961 303 K CA -0.985 55.316 56.287 0.023 0.000 0.876 303 K CB 1.182 33.699 32.500 0.028 0.000 1.077 303 K HN 0.001 nan 8.250 nan 0.000 0.440 304 N N 1.516 120.229 118.700 0.021 0.000 2.408 304 N HA 0.354 5.094 4.740 -0.001 0.000 0.280 304 N C -1.016 174.511 175.510 0.027 0.000 1.002 304 N CA -0.452 52.611 53.050 0.022 0.000 0.907 304 N CB 1.723 40.217 38.487 0.013 0.000 1.161 304 N HN 0.356 nan 8.380 nan 0.000 0.488 305 V N -1.067 118.868 119.914 0.036 0.000 3.114 305 V HA 0.601 4.721 4.120 -0.001 0.000 0.308 305 V C -0.338 175.782 176.094 0.044 0.000 1.168 305 V CA -0.962 61.361 62.300 0.039 0.000 1.015 305 V CB 1.663 33.513 31.823 0.044 0.000 1.050 305 V HN 0.169 nan 8.190 nan 0.000 0.433 306 V N 4.264 124.200 119.914 0.037 0.000 2.455 306 V HA 0.375 4.495 4.120 -0.001 0.000 0.273 306 V C -1.691 174.421 176.094 0.030 0.000 1.045 306 V CA -0.989 61.328 62.300 0.028 0.000 0.976 306 V CB 0.992 32.827 31.823 0.020 0.000 0.993 306 V HN 0.968 nan 8.190 nan 0.000 0.475 307 P HA 0.122 nan 4.420 nan 0.000 0.272 307 P C -0.257 177.063 177.300 0.033 0.000 1.230 307 P CA -0.323 62.800 63.100 0.037 0.000 0.788 307 P CB 0.831 32.567 31.700 0.061 0.000 0.949 308 C N 2.113 121.438 119.300 0.043 0.000 2.466 308 C HA 0.437 4.896 4.460 -0.001 0.000 0.379 308 C C -0.052 174.942 174.990 0.006 0.000 1.251 308 C CA -0.173 58.872 59.018 0.046 0.000 2.263 308 C CB -0.218 27.572 27.740 0.083 0.000 2.511 308 C HN 0.349 nan 8.230 nan 0.000 0.573 309 V N 6.868 126.772 119.914 -0.016 0.000 2.417 309 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 309 V C -0.134 175.921 176.094 -0.066 0.000 1.024 309 V CA -0.302 61.915 62.300 -0.138 0.000 0.861 309 V CB 1.333 33.071 31.823 -0.142 0.000 0.985 309 V HN 0.740 nan 8.190 nan 0.000 0.436 310 L N 3.680 124.853 121.223 -0.083 0.000 2.296 310 L HA 0.556 4.896 4.340 -0.001 0.000 0.286 310 L C 0.193 177.027 176.870 -0.059 0.000 1.023 310 L CA -0.107 54.755 54.840 0.035 0.000 0.812 310 L CB 1.845 44.009 42.059 0.174 0.000 1.223 310 L HN 0.634 nan 8.230 nan 0.000 0.421 311 S N 2.884 118.592 115.700 0.014 0.000 2.474 311 S HA 0.578 5.048 4.470 -0.001 0.000 0.321 311 S C -0.592 174.019 174.600 0.020 0.000 1.080 311 S CA -0.510 57.689 58.200 -0.003 0.000 1.106 311 S CB 0.961 64.191 63.200 0.051 0.000 0.984 311 S HN 0.301 nan 8.310 nan 0.000 0.464 312 V N 5.371 125.254 119.914 -0.052 0.000 2.334 312 V HA 0.531 4.651 4.120 -0.001 0.000 0.281 312 V C -0.503 175.607 176.094 0.027 0.000 1.016 312 V CA -0.655 61.622 62.300 -0.039 0.000 0.832 312 V CB 1.307 33.029 31.823 -0.168 0.000 0.999 312 V HN 0.903 nan 8.190 nan 0.000 0.439 313 S N 3.169 118.904 115.700 0.058 0.000 2.605 313 S HA 0.786 5.256 4.470 -0.001 0.000 0.308 313 S C 0.173 174.825 174.600 0.086 0.000 1.113 313 S CA -0.656 57.579 58.200 0.058 0.000 1.049 313 S CB 1.837 65.070 63.200 0.055 0.000 1.001 313 S HN 0.963 nan 8.310 nan 0.000 0.480 314 G N 0.592 109.437 108.800 0.077 0.000 2.400 314 G HA2 0.536 4.495 3.960 -0.001 0.000 0.333 314 G HA3 0.536 4.495 3.960 -0.001 0.000 0.333 314 G C -1.363 173.606 174.900 0.116 0.000 1.143 314 G CA -0.520 44.686 45.100 0.177 0.000 0.914 314 G HN 0.582 nan 8.290 nan 0.000 0.480 315 D N 2.039 122.565 120.400 0.209 0.000 2.443 315 D HA 0.178 4.817 4.640 -0.001 0.000 0.221 315 D C 1.473 177.935 176.300 0.270 0.000 1.097 315 D CA -0.546 53.557 54.000 0.171 0.000 0.865 315 D CB 1.520 42.408 40.800 0.146 0.000 1.034 315 D HN -0.021 nan 8.370 nan 0.000 0.511 316 V N 3.599 123.623 119.914 0.184 0.000 2.490 316 V HA -0.197 3.923 4.120 -0.001 0.000 0.250 316 V C 1.660 177.913 176.094 0.264 0.000 1.061 316 V CA 1.445 63.875 62.300 0.217 0.000 1.064 316 V CB -0.214 31.639 31.823 0.049 0.000 0.670 316 V HN 0.487 nan 8.190 nan 0.000 0.461 317 D N -0.157 120.401 120.400 0.263 0.000 2.103 317 D HA -0.098 4.542 4.640 -0.001 0.000 0.199 317 D C 1.949 178.509 176.300 0.434 0.000 0.978 317 D CA 0.891 55.134 54.000 0.405 0.000 0.829 317 D CB -0.284 40.725 40.800 0.349 0.000 0.981 317 D HN 0.287 nan 8.370 nan 0.000 0.464 318 L N 0.950 122.366 121.223 0.320 0.000 2.141 318 L HA 0.044 4.383 4.340 -0.001 0.000 0.209 318 L C 2.181 179.276 176.870 0.375 0.000 1.094 318 L CA 1.566 56.599 54.840 0.322 0.000 0.763 318 L CB -0.966 41.241 42.059 0.246 0.000 0.908 318 L HN 0.061 nan 8.230 nan 0.000 0.437 319 G N -2.368 106.661 108.800 0.381 0.000 2.422 319 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 319 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 319 G C 1.459 176.635 174.900 0.461 0.000 1.140 319 G CA 1.094 46.467 45.100 0.455 0.000 0.775 319 G HN 0.401 nan 8.290 nan 0.000 0.545 320 T N 1.154 115.962 114.554 0.423 0.000 2.812 320 T HA 0.034 4.383 4.350 -0.001 0.000 0.264 320 T C 2.410 177.338 174.700 0.380 0.000 1.042 320 T CA 0.557 62.860 62.100 0.339 0.000 1.140 320 T CB -0.149 68.738 68.868 0.032 0.000 0.870 320 T HN 0.131 nan 8.240 nan 0.000 0.445 321 L N 0.779 122.286 121.223 0.474 0.000 2.083 321 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 321 L C 3.007 180.178 176.870 0.502 0.000 1.083 321 L CA 1.095 56.248 54.840 0.521 0.000 0.752 321 L CB -0.628 41.751 42.059 0.533 0.000 0.899 321 L HN 0.245 nan 8.230 nan 0.000 0.433 322 A N -0.532 122.434 122.820 0.245 0.000 1.883 322 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 322 A C 2.011 179.250 177.584 -0.575 0.000 1.186 322 A CA 1.707 53.360 52.037 -0.640 0.000 0.624 322 A CB -0.899 17.463 19.000 -1.063 0.000 0.822 322 A HN 0.379 nan 8.150 nan 0.000 0.444 323 Y N -0.082 120.205 120.300 -0.021 0.000 2.293 323 Y HA -0.046 4.503 4.550 -0.000 0.000 0.291 323 Y C 2.170 178.087 175.900 0.028 0.000 1.137 323 Y CA 0.932 59.057 58.100 0.043 0.000 1.202 323 Y CB -0.436 38.069 38.460 0.075 0.000 0.990 323 Y HN 0.187 nan 8.280 nan 0.000 0.537 324 L N -1.872 119.448 121.223 0.162 0.000 1.994 324 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 324 L C 2.053 178.934 176.870 0.019 0.000 1.071 324 L CA 1.581 56.420 54.840 -0.000 0.000 0.745 324 L CB -0.770 41.256 42.059 -0.055 0.000 0.892 324 L HN 0.188 nan 8.230 nan 0.000 0.431 325 Y N 0.043 120.397 120.300 0.089 0.000 2.181 325 Y HA -0.315 4.235 4.550 -0.001 0.000 0.288 325 Y C 2.416 178.415 175.900 0.164 0.000 1.146 325 Y CA 1.929 60.118 58.100 0.148 0.000 1.164 325 Y CB -0.389 38.198 38.460 0.212 0.000 0.982 325 Y HN 0.308 nan 8.280 nan 0.000 0.515 326 D N -0.669 119.879 120.400 0.246 0.000 2.178 326 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 326 D C 2.053 178.489 176.300 0.227 0.000 0.980 326 D CA 1.492 55.642 54.000 0.250 0.000 0.842 326 D CB -0.123 40.812 40.800 0.225 0.000 0.948 326 D HN 0.286 nan 8.370 nan 0.000 0.472 327 S N -1.014 114.807 115.700 0.203 0.000 2.496 327 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 327 S C 0.696 175.387 174.600 0.152 0.000 0.996 327 S CA -0.596 57.695 58.200 0.152 0.000 0.927 327 S CB -0.564 62.695 63.200 0.099 0.000 0.774 327 S HN 0.231 nan 8.310 nan 0.000 0.524 328 F N 4.050 124.010 119.950 0.016 0.000 2.533 328 F HA 0.339 4.866 4.527 -0.000 0.000 0.378 328 F C 0.314 176.128 175.800 0.022 0.000 1.070 328 F CA -0.537 57.462 58.000 -0.002 0.000 1.172 328 F CB 0.070 39.063 39.000 -0.012 0.000 1.085 328 F HN 0.241 nan 8.300 nan 0.000 0.552 329 Q N 6.247 125.706 119.800 -0.568 0.000 2.423 329 Q HA 0.571 4.910 4.340 -0.001 0.000 0.278 329 Q C -1.182 174.451 176.000 -0.612 0.000 1.097 329 Q CA -1.043 54.453 55.803 -0.513 0.000 0.809 329 Q CB 3.160 31.774 28.738 -0.207 0.000 1.391 329 Q HN 0.633 nan 8.270 nan 0.000 0.428 344 K N 2.958 123.381 120.400 0.039 0.000 2.227 344 K HA 0.519 4.839 4.320 -0.001 0.000 0.280 344 K C -1.002 175.647 176.600 0.082 0.000 1.041 344 K CA -0.652 55.684 56.287 0.082 0.000 0.905 344 K CB 2.247 34.890 32.500 0.238 0.000 1.068 344 K HN 0.337 nan 8.250 nan 0.000 0.470 345 V N 5.033 124.967 119.914 0.035 0.000 2.888 345 V HA 0.430 4.549 4.120 -0.001 0.000 0.309 345 V C -1.661 174.478 176.094 0.075 0.000 1.114 345 V CA -0.905 61.424 62.300 0.048 0.000 0.940 345 V CB 1.638 33.460 31.823 -0.002 0.000 1.021 345 V HN 0.645 nan 8.190 nan 0.000 0.426 346 L N 5.907 127.178 121.223 0.080 0.000 2.276 346 L HA 0.556 4.896 4.340 -0.001 0.000 0.286 346 L C -0.011 176.873 176.870 0.024 0.000 1.024 346 L CA -0.478 54.395 54.840 0.055 0.000 0.826 346 L CB 1.473 43.507 42.059 -0.042 0.000 1.211 346 L HN 0.622 nan 8.230 nan 0.000 0.422 347 K N 4.747 125.163 120.400 0.027 0.000 2.535 347 K HA 0.382 4.702 4.320 -0.001 0.000 0.242 347 K C -0.429 176.195 176.600 0.040 0.000 1.210 347 K CA -0.249 56.049 56.287 0.018 0.000 1.178 347 K CB 0.269 32.776 32.500 0.013 0.000 1.778 347 K HN 0.483 nan 8.250 nan 0.000 0.372 348 L N 1.806 123.047 121.223 0.030 0.000 2.456 348 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 348 L C 1.141 178.040 176.870 0.047 0.000 1.189 348 L CA -0.343 54.523 54.840 0.042 0.000 0.846 348 L CB 0.188 42.259 42.059 0.020 0.000 1.111 348 L HN 0.488 nan 8.230 nan 0.000 0.475 349 H N 4.933 123.982 119.070 -0.035 0.000 3.038 349 H HA -0.038 4.518 4.556 -0.001 0.000 0.338 349 H C -1.760 173.559 175.328 -0.015 0.000 1.041 349 H CA -0.874 55.169 56.048 -0.009 0.000 1.394 349 H CB 1.312 31.085 29.762 0.017 0.000 1.357 349 H HN 0.374 nan 8.280 nan 0.000 0.600 350 P HA -0.157 nan 4.420 nan 0.000 0.217 350 P C 1.421 178.783 177.300 0.102 0.000 1.148 350 P CA 1.364 64.444 63.100 -0.034 0.000 0.834 350 P CB 0.040 31.698 31.700 -0.070 0.000 0.783 351 C N -2.033 117.444 119.300 0.294 0.000 2.468 351 C HA 0.062 4.521 4.460 -0.001 0.000 0.277 351 C C 2.536 177.495 174.990 -0.052 0.000 1.400 351 C CA 0.503 59.615 59.018 0.157 0.000 1.770 351 C CB -1.621 26.252 27.740 0.221 0.000 1.905 351 C HN 0.204 nan 8.230 nan 0.000 0.519 352 L N 0.297 121.455 121.223 -0.107 0.000 2.357 352 L HA 0.216 4.555 4.340 -0.001 0.000 0.211 352 L C 1.599 178.430 176.870 -0.065 0.000 1.075 352 L CA 0.069 54.777 54.840 -0.219 0.000 0.830 352 L CB -0.726 41.077 42.059 -0.427 0.000 0.996 352 L HN 0.114 nan 8.230 nan 0.000 0.467 353 A N 2.010 124.831 122.820 0.002 0.000 2.566 353 A HA 0.057 4.377 4.320 -0.001 0.000 0.245 353 A C -1.261 176.362 177.584 0.065 0.000 1.056 353 A CA -0.760 51.314 52.037 0.061 0.000 0.757 353 A CB -0.290 18.743 19.000 0.055 0.000 0.979 353 A HN 0.067 nan 8.150 nan 0.000 0.508 354 P HA -0.088 nan 4.420 nan 0.000 0.216 354 P C 0.207 177.535 177.300 0.048 0.000 1.153 354 P CA 1.246 64.376 63.100 0.050 0.000 0.848 354 P CB 0.032 31.741 31.700 0.014 0.000 0.787 355 I N -0.005 120.596 120.570 0.052 0.000 2.355 355 I HA 0.191 4.360 4.170 -0.001 0.000 0.288 355 I C 1.420 177.571 176.117 0.058 0.000 0.999 355 I CA -0.751 60.586 61.300 0.061 0.000 1.163 355 I CB 1.837 39.864 38.000 0.046 0.000 1.316 355 I HN -0.305 nan 8.210 nan 0.000 0.454 356 K N 4.937 125.386 120.400 0.082 0.000 2.076 356 K HA 0.118 4.437 4.320 -0.001 0.000 0.204 356 K C 0.457 177.134 176.600 0.129 0.000 1.051 356 K CA 1.021 57.374 56.287 0.110 0.000 0.949 356 K CB -0.019 32.559 32.500 0.130 0.000 0.726 356 K HN 0.552 nan 8.250 nan 0.000 0.443 357 V N -3.278 116.699 119.914 0.105 0.000 3.049 357 V HA 0.835 4.955 4.120 -0.001 0.000 0.309 357 V C -1.391 174.729 176.094 0.044 0.000 1.148 357 V CA -1.340 61.017 62.300 0.096 0.000 0.990 357 V CB 1.935 33.834 31.823 0.128 0.000 1.039 357 V HN 0.080 nan 8.190 nan 0.000 0.430 358 A N 3.920 126.716 122.820 -0.039 0.000 2.365 358 A HA 0.934 5.254 4.320 -0.001 0.000 0.318 358 A C -0.914 176.718 177.584 0.080 0.000 1.091 358 A CA -0.794 51.204 52.037 -0.065 0.000 0.763 358 A CB 1.428 20.015 19.000 -0.688 0.000 1.248 358 A HN 1.074 nan 8.150 nan 0.000 0.442 359 L N 2.481 123.822 121.223 0.197 0.000 2.333 359 L HA 0.542 4.882 4.340 -0.001 0.000 0.280 359 L C -0.930 176.157 176.870 0.362 0.000 1.004 359 L CA -0.612 54.381 54.840 0.255 0.000 0.820 359 L CB 1.787 44.017 42.059 0.286 0.000 1.247 359 L HN 0.693 nan 8.230 nan 0.000 0.416 360 D N 1.476 122.048 120.400 0.287 0.000 2.559 360 D HA 0.579 5.219 4.640 -0.001 0.000 0.250 360 D C -1.012 175.392 176.300 0.174 0.000 1.135 360 D CA -0.228 53.940 54.000 0.279 0.000 0.955 360 D CB 3.508 44.482 40.800 0.290 0.000 1.442 360 D HN 0.251 nan 8.370 nan 0.000 0.471 361 V N -1.821 118.178 119.914 0.143 0.000 2.715 361 V HA 0.898 5.018 4.120 -0.001 0.000 0.310 361 V C 0.444 176.568 176.094 0.050 0.000 1.054 361 V CA -0.452 61.892 62.300 0.072 0.000 0.928 361 V CB 1.354 33.209 31.823 0.053 0.000 1.007 361 V HN 0.623 nan 8.190 nan 0.000 0.437 362 G N 2.538 111.354 108.800 0.028 0.000 2.773 362 G HA2 0.386 4.346 3.960 -0.001 0.000 0.186 362 G HA3 0.386 4.346 3.960 -0.001 0.000 0.186 362 G C -0.240 174.660 174.900 0.000 0.000 1.411 362 G CA -0.983 44.126 45.100 0.016 0.000 1.054 362 G HN 0.756 nan 8.290 nan 0.000 0.579 363 K N 0.359 120.757 120.400 -0.003 0.000 2.237 363 K HA 0.553 4.873 4.320 -0.001 0.000 0.270 363 K C 0.266 176.862 176.600 -0.008 0.000 1.015 363 K CA 0.546 56.828 56.287 -0.009 0.000 0.949 363 K CB 0.790 33.286 32.500 -0.006 0.000 0.976 363 K HN 1.055 nan 8.250 nan 0.000 0.472 364 G N 1.986 110.780 108.800 -0.010 0.000 2.369 364 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.307 364 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.307 364 G C -3.029 171.865 174.900 -0.010 0.000 1.327 364 G CA -1.137 43.957 45.100 -0.010 0.000 0.963 364 G HN 0.372 nan 8.290 nan 0.000 0.590 365 P HA 0.186 nan 4.420 nan 0.000 0.264 365 P C 1.319 178.612 177.300 -0.011 0.000 1.236 365 P CA 0.526 63.620 63.100 -0.010 0.000 0.811 365 P CB 0.481 32.175 31.700 -0.010 0.000 0.840 366 T N 2.678 117.228 114.554 -0.006 0.000 2.505 366 T HA -0.187 4.163 4.350 -0.001 0.000 0.259 366 T C 1.849 176.547 174.700 -0.003 0.000 1.158 366 T CA 2.051 64.150 62.100 -0.001 0.000 1.190 366 T CB -0.827 68.043 68.868 0.003 0.000 0.864 366 T HN 0.135 nan 8.240 nan 0.000 0.413 367 V N 1.597 121.510 119.914 -0.002 0.000 2.370 367 V HA -0.262 3.858 4.120 -0.001 0.000 0.252 367 V C 2.476 178.559 176.094 -0.019 0.000 1.068 367 V CA 2.110 64.408 62.300 -0.005 0.000 1.061 367 V CB -0.825 30.996 31.823 -0.003 0.000 0.656 367 V HN 0.550 nan 8.190 nan 0.000 0.455 368 E N -0.133 120.053 120.200 -0.022 0.000 2.072 368 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 368 E C 2.217 178.786 176.600 -0.052 0.000 0.982 368 E CA 0.996 57.376 56.400 -0.033 0.000 0.803 368 E CB -0.185 29.499 29.700 -0.026 0.000 0.755 368 E HN 0.511 nan 8.360 nan 0.000 0.453 369 L N 0.335 121.529 121.223 -0.050 0.000 2.093 369 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 369 L C 2.543 179.339 176.870 -0.124 0.000 1.085 369 L CA 1.024 55.822 54.840 -0.071 0.000 0.755 369 L CB -0.241 41.791 42.059 -0.044 0.000 0.904 369 L HN 0.008 nan 8.230 nan 0.000 0.435 370 R N -0.400 120.042 120.500 -0.097 0.000 2.096 370 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 370 R C 2.386 178.559 176.300 -0.212 0.000 1.127 370 R CA 1.276 57.288 56.100 -0.147 0.000 0.968 370 R CB -0.127 30.177 30.300 0.008 0.000 0.861 370 R HN 0.404 nan 8.270 nan 0.000 0.440 371 Q N -0.466 119.262 119.800 -0.121 0.000 2.084 371 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 371 Q C 2.084 178.001 176.000 -0.139 0.000 0.978 371 Q CA 1.567 57.308 55.803 -0.103 0.000 0.844 371 Q CB 0.099 28.800 28.738 -0.060 0.000 0.898 371 Q HN 0.173 nan 8.270 nan 0.000 0.426 372 V N -0.125 119.702 119.914 -0.145 0.000 2.343 372 V HA -0.334 3.785 4.120 -0.001 0.000 0.247 372 V C 2.279 178.247 176.094 -0.209 0.000 1.051 372 V CA 1.529 63.743 62.300 -0.144 0.000 1.036 372 V CB -0.495 31.255 31.823 -0.122 0.000 0.654 372 V HN 0.537 nan 8.190 nan 0.000 0.451 373 C N -0.960 118.131 119.300 -0.349 0.000 2.425 373 C HA -0.152 4.308 4.460 -0.001 0.000 0.277 373 C C 2.849 177.527 174.990 -0.519 0.000 1.280 373 C CA 0.684 59.367 59.018 -0.559 0.000 1.744 373 C CB -0.975 26.077 27.740 -1.146 0.000 1.989 373 C HN 0.543 nan 8.230 nan 0.000 0.491 374 Q N 0.404 119.943 119.800 -0.434 0.000 2.124 374 Q HA -0.079 4.261 4.340 -0.001 0.000 0.202 374 Q C 2.431 178.386 176.000 -0.075 0.000 0.977 374 Q CA 2.035 57.745 55.803 -0.155 0.000 0.850 374 Q CB -0.797 27.901 28.738 -0.068 0.000 0.901 374 Q HN 0.756 nan 8.270 nan 0.000 0.429 375 G N 0.638 109.382 108.800 -0.093 0.000 2.402 375 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 375 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 375 G C 1.416 176.291 174.900 -0.041 0.000 1.162 375 G CA 0.510 45.578 45.100 -0.053 0.000 0.777 375 G HN 0.312 nan 8.290 nan 0.000 0.539 376 L N 0.423 121.607 121.223 -0.064 0.000 2.046 376 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 376 L C 2.620 179.489 176.870 -0.001 0.000 1.077 376 L CA 1.458 56.275 54.840 -0.039 0.000 0.747 376 L CB -0.750 41.273 42.059 -0.060 0.000 0.896 376 L HN 0.272 nan 8.230 nan 0.000 0.432 377 L N -0.538 120.693 121.223 0.013 0.000 1.994 377 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 377 L C 2.285 179.180 176.870 0.043 0.000 1.071 377 L CA 1.620 56.499 54.840 0.064 0.000 0.745 377 L CB -0.629 41.513 42.059 0.138 0.000 0.892 377 L HN 0.319 nan 8.230 nan 0.000 0.431 378 N N 0.029 118.747 118.700 0.029 0.000 2.061 378 N HA -0.290 4.450 4.740 -0.001 0.000 0.193 378 N C 1.759 177.280 175.510 0.019 0.000 1.030 378 N CA 1.861 54.924 53.050 0.022 0.000 0.856 378 N CB -0.400 38.094 38.487 0.013 0.000 1.023 378 N HN 0.541 nan 8.380 nan 0.000 0.424 379 E N 0.712 120.921 120.200 0.015 0.000 2.077 379 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 379 E C 2.024 178.638 176.600 0.023 0.000 0.989 379 E CA 0.713 57.123 56.400 0.016 0.000 0.800 379 E CB 0.010 29.716 29.700 0.010 0.000 0.746 379 E HN 0.287 nan 8.360 nan 0.000 0.452 380 L N 0.460 121.701 121.223 0.029 0.000 2.044 380 L HA -0.165 4.174 4.340 -0.001 0.000 0.205 380 L C 2.670 179.563 176.870 0.038 0.000 1.075 380 L CA 0.720 55.582 54.840 0.037 0.000 0.747 380 L CB -0.413 41.674 42.059 0.046 0.000 0.903 380 L HN 0.232 nan 8.230 nan 0.000 0.435 381 L N -0.230 121.016 121.223 0.037 0.000 2.042 381 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 381 L C 2.480 179.367 176.870 0.029 0.000 1.076 381 L CA 1.393 56.253 54.840 0.034 0.000 0.749 381 L CB -0.487 41.589 42.059 0.029 0.000 0.893 381 L HN 0.334 nan 8.230 nan 0.000 0.432 382 E N -0.164 120.051 120.200 0.026 0.000 2.265 382 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 382 E C 1.296 177.911 176.600 0.026 0.000 0.996 382 E CA 0.684 57.098 56.400 0.023 0.000 0.832 382 E CB -0.012 29.701 29.700 0.020 0.000 0.756 382 E HN 0.522 nan 8.360 nan 0.000 0.491 383 N N -0.519 118.199 118.700 0.029 0.000 2.268 383 N HA 0.014 4.754 4.740 -0.001 0.000 0.204 383 N C 0.673 176.204 175.510 0.036 0.000 1.124 383 N CA 0.489 53.558 53.050 0.032 0.000 0.838 383 N CB 1.149 39.656 38.487 0.032 0.000 0.994 383 N HN 0.194 nan 8.380 nan 0.000 0.489 384 G N 1.561 110.382 108.800 0.035 0.000 2.168 384 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.263 384 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.263 384 G C 0.175 175.102 174.900 0.044 0.000 0.977 384 G CA -0.084 45.039 45.100 0.038 0.000 0.659 384 G HN 0.338 nan 8.290 nan 0.000 0.533 385 I N 2.672 123.271 120.570 0.048 0.000 2.379 385 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 385 I C 1.294 177.447 176.117 0.062 0.000 1.063 385 I CA 0.069 61.405 61.300 0.059 0.000 1.351 385 I CB 1.050 39.086 38.000 0.061 0.000 1.410 385 I HN 0.350 nan 8.210 nan 0.000 0.505 386 S N 6.175 121.915 115.700 0.066 0.000 2.560 386 S HA 0.419 4.888 4.470 -0.001 0.000 0.284 386 S C -0.330 174.323 174.600 0.088 0.000 1.327 386 S CA -0.782 57.460 58.200 0.071 0.000 1.055 386 S CB 1.151 64.394 63.200 0.071 0.000 0.868 386 S HN 0.352 nan 8.310 nan 0.000 0.506 387 V N 3.550 123.519 119.914 0.093 0.000 2.686 387 V HA 0.378 4.498 4.120 -0.001 0.000 0.306 387 V C -0.734 175.443 176.094 0.139 0.000 1.065 387 V CA -0.836 61.530 62.300 0.111 0.000 0.894 387 V CB 1.877 33.754 31.823 0.090 0.000 1.004 387 V HN 1.043 nan 8.190 nan 0.000 0.424 388 W N 7.938 129.213 121.300 -0.041 0.000 2.342 388 W HA 0.394 5.054 4.660 -0.001 0.000 0.310 388 W C -2.447 174.041 176.519 -0.053 0.000 1.128 388 W CA -2.350 54.961 57.345 -0.057 0.000 1.322 388 W CB 2.117 31.520 29.460 -0.096 0.000 1.251 388 W HN 0.405 nan 8.180 nan 0.000 0.439 389 P HA 0.105 nan 4.420 nan 0.000 0.225 389 P C 1.037 177.862 177.300 -0.791 0.000 1.813 389 P CA 0.170 62.865 63.100 -0.675 0.000 1.013 389 P CB 0.043 31.283 31.700 -0.766 0.000 1.961 390 G N 1.685 110.326 108.800 -0.264 0.000 2.470 390 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 390 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 390 G C 1.038 175.926 174.900 -0.020 0.000 1.121 390 G CA 0.327 45.458 45.100 0.052 0.000 0.766 390 G HN 0.440 nan 8.290 nan 0.000 0.553 391 Y N -0.387 119.933 120.300 0.033 0.000 2.571 391 Y HA 0.266 4.816 4.550 -0.000 0.000 0.294 391 Y C 2.437 178.326 175.900 -0.017 0.000 1.141 391 Y CA 0.536 58.645 58.100 0.015 0.000 1.308 391 Y CB -0.373 38.090 38.460 0.006 0.000 1.002 391 Y HN 0.076 nan 8.280 nan 0.000 0.551 392 S N -0.506 114.912 115.700 -0.469 0.000 2.461 392 S HA -0.049 4.421 4.470 -0.001 0.000 0.228 392 S C 0.854 175.375 174.600 -0.131 0.000 1.005 392 S CA 0.375 58.402 58.200 -0.289 0.000 0.942 392 S CB -0.215 62.719 63.200 -0.444 0.000 0.776 392 S HN 0.483 nan 8.310 nan 0.000 0.514 393 E N 0.809 120.946 120.200 -0.105 0.000 2.435 393 E HA 0.084 4.433 4.350 -0.001 0.000 0.254 393 E C 1.405 178.013 176.600 0.013 0.000 1.289 393 E CA 0.394 56.779 56.400 -0.024 0.000 0.983 393 E CB 0.349 30.067 29.700 0.029 0.000 1.010 393 E HN 0.030 nan 8.360 nan 0.000 0.509 394 T N 0.085 114.662 114.554 0.040 0.000 3.072 394 T HA -0.072 4.278 4.350 -0.001 0.000 0.266 394 T C 0.903 175.613 174.700 0.016 0.000 1.127 394 T CA 1.006 63.142 62.100 0.060 0.000 1.107 394 T CB -0.890 68.056 68.868 0.130 0.000 0.910 394 T HN 0.993 nan 8.240 nan 0.000 0.513 395 V N -0.041 119.887 119.914 0.024 0.000 5.175 395 V HA -0.206 3.914 4.120 -0.001 0.000 0.279 395 V C 0.138 176.190 176.094 -0.070 0.000 0.571 395 V CA 1.773 64.069 62.300 -0.007 0.000 0.694 395 V CB -3.124 28.689 31.823 -0.016 0.000 0.525 395 V HN 0.735 nan 8.190 nan 0.000 1.093 396 H N 1.254 120.333 119.070 0.015 0.000 2.704 396 H HA 0.531 5.086 4.556 -0.000 0.000 0.315 396 H C 0.950 176.275 175.328 -0.004 0.000 1.117 396 H CA 0.813 56.865 56.048 0.006 0.000 1.129 396 H CB 0.413 30.180 29.762 0.007 0.000 1.439 396 H HN 1.070 nan 8.280 nan 0.000 0.528 397 S N -0.456 115.280 115.700 0.058 0.000 2.536 397 S HA 0.449 4.919 4.470 -0.001 0.000 0.298 397 S C 0.368 174.953 174.600 -0.024 0.000 1.083 397 S CA -0.950 57.260 58.200 0.017 0.000 0.995 397 S CB 2.470 65.664 63.200 -0.011 0.000 1.058 397 S HN 0.309 nan 8.310 nan 0.000 0.488 398 S N 1.482 117.161 115.700 -0.035 0.000 2.608 398 S HA 0.269 4.739 4.470 -0.001 0.000 0.261 398 S C 0.971 175.496 174.600 -0.125 0.000 1.314 398 S CA -0.681 57.484 58.200 -0.059 0.000 0.992 398 S CB 0.029 63.202 63.200 -0.044 0.000 0.935 398 S HN 0.602 nan 8.310 nan 0.000 0.564 399 L N 1.206 122.337 121.223 -0.154 0.000 2.056 399 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 399 L C 2.456 179.073 176.870 -0.421 0.000 1.078 399 L CA 1.900 56.549 54.840 -0.317 0.000 0.749 399 L CB -1.407 40.512 42.059 -0.232 0.000 0.901 399 L HN 0.843 nan 8.230 nan 0.000 0.433 400 E N -1.014 119.071 120.200 -0.192 0.000 2.077 400 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 400 E C 2.158 178.701 176.600 -0.094 0.000 0.989 400 E CA 1.314 57.656 56.400 -0.097 0.000 0.800 400 E CB -0.307 29.373 29.700 -0.032 0.000 0.746 400 E HN 0.555 nan 8.360 nan 0.000 0.452 401 Q N -0.107 119.627 119.800 -0.110 0.000 2.084 401 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 401 Q C 2.094 177.994 176.000 -0.167 0.000 0.978 401 Q CA 0.805 56.548 55.803 -0.100 0.000 0.844 401 Q CB -0.136 28.555 28.738 -0.078 0.000 0.898 401 Q HN 0.173 nan 8.270 nan 0.000 0.426 402 L N 0.163 121.236 121.223 -0.250 0.000 1.994 402 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 402 L C 1.963 178.605 176.870 -0.380 0.000 1.071 402 L CA 1.989 56.583 54.840 -0.411 0.000 0.745 402 L CB -0.575 41.271 42.059 -0.355 0.000 0.892 402 L HN 0.289 nan 8.230 nan 0.000 0.431 403 H N -2.508 116.483 119.070 -0.133 0.000 2.423 403 H HA -0.111 4.445 4.556 -0.001 0.000 0.297 403 H C 2.388 177.711 175.328 -0.009 0.000 1.075 403 H CA 0.975 57.024 56.048 0.001 0.000 1.342 403 H CB 0.100 29.889 29.762 0.046 0.000 1.395 403 H HN 0.412 nan 8.280 nan 0.000 0.530 404 S N 0.909 116.650 115.700 0.068 0.000 2.383 404 S HA -0.183 4.286 4.470 -0.001 0.000 0.227 404 S C 2.095 176.702 174.600 0.012 0.000 1.026 404 S CA 1.409 59.633 58.200 0.039 0.000 0.981 404 S CB 0.023 63.231 63.200 0.014 0.000 0.818 404 S HN 0.417 nan 8.310 nan 0.000 0.472 405 K N -0.816 119.541 120.400 -0.072 0.000 2.025 405 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 405 K C 1.833 178.432 176.600 -0.000 0.000 1.049 405 K CA 1.461 57.691 56.287 -0.094 0.000 0.933 405 K CB -0.470 31.896 32.500 -0.222 0.000 0.714 405 K HN 0.391 nan 8.250 nan 0.000 0.438 406 Y N 2.043 122.335 120.300 -0.014 0.000 2.274 406 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 406 Y C 1.931 177.823 175.900 -0.014 0.000 1.145 406 Y CA 1.093 59.170 58.100 -0.039 0.000 1.203 406 Y CB -0.663 37.810 38.460 0.022 0.000 0.984 406 Y HN 0.244 nan 8.280 nan 0.000 0.533 407 D N -0.174 120.326 120.400 0.168 0.000 2.144 407 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 407 D C 1.893 178.251 176.300 0.097 0.000 0.978 407 D CA 1.230 55.288 54.000 0.097 0.000 0.833 407 D CB -0.146 40.697 40.800 0.072 0.000 0.961 407 D HN 0.466 nan 8.370 nan 0.000 0.470 408 E N -0.549 119.714 120.200 0.105 0.000 2.274 408 E HA -0.000 4.349 4.350 -0.001 0.000 0.194 408 E C 1.663 178.377 176.600 0.190 0.000 0.996 408 E CA 0.374 56.846 56.400 0.121 0.000 0.840 408 E CB 0.033 29.788 29.700 0.091 0.000 0.772 408 E HN 0.296 nan 8.360 nan 0.000 0.491 409 M N -0.313 119.392 119.600 0.175 0.000 2.495 409 M HA 0.057 4.536 4.480 -0.001 0.000 0.237 409 M C 0.836 177.296 176.300 0.267 0.000 1.131 409 M CA 0.053 55.486 55.300 0.220 0.000 1.032 409 M CB 0.618 33.206 32.600 -0.021 0.000 1.513 409 M HN -0.121 nan 8.290 nan 0.000 0.488 410 S N -0.030 115.778 115.700 0.179 0.000 3.382 410 S HA -0.108 4.361 4.470 -0.001 0.000 0.293 410 S C 0.143 174.773 174.600 0.050 0.000 1.262 410 S CA 0.011 58.280 58.200 0.116 0.000 0.969 410 S CB -1.373 61.928 63.200 0.169 0.000 1.136 410 S HN 0.306 nan 8.310 nan 0.000 0.635 411 V N 3.150 123.075 119.914 0.019 0.000 2.557 411 V HA -0.022 4.097 4.120 -0.001 0.000 0.301 411 V C 1.805 177.837 176.094 -0.102 0.000 1.026 411 V CA 0.981 63.248 62.300 -0.054 0.000 1.137 411 V CB 0.594 32.323 31.823 -0.156 0.000 0.917 411 V HN 0.528 nan 8.190 nan 0.000 0.484 412 L N 4.590 125.738 121.223 -0.126 0.000 2.056 412 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 412 L C 0.220 176.664 176.870 -0.710 0.000 1.078 412 L CA 1.741 56.359 54.840 -0.371 0.000 0.749 412 L CB -0.164 41.748 42.059 -0.246 0.000 0.901 412 L HN 0.469 nan 8.230 nan 0.000 0.433 413 F N -1.359 118.547 119.950 -0.073 0.000 2.591 413 F HA 0.314 4.841 4.527 -0.000 0.000 0.309 413 F C -0.154 175.600 175.800 -0.076 0.000 1.098 413 F CA -0.928 57.030 58.000 -0.071 0.000 0.937 413 F CB 1.845 40.819 39.000 -0.043 0.000 1.250 413 F HN -0.287 nan 8.300 nan 0.000 0.447 414 S N 1.241 117.016 115.700 0.124 0.000 2.473 414 S HA 0.882 5.352 4.470 -0.001 0.000 0.307 414 S C -1.137 173.535 174.600 0.120 0.000 1.094 414 S CA -0.780 57.473 58.200 0.088 0.000 1.070 414 S CB 1.748 65.059 63.200 0.184 0.000 1.019 414 S HN 0.376 nan 8.310 nan 0.000 0.480 415 V N 3.110 123.096 119.914 0.119 0.000 2.581 415 V HA 0.584 4.703 4.120 -0.001 0.000 0.303 415 V C -0.778 175.390 176.094 0.123 0.000 1.041 415 V CA -0.779 61.574 62.300 0.089 0.000 0.907 415 V CB 1.619 33.471 31.823 0.047 0.000 0.994 415 V HN 0.872 nan 8.190 nan 0.000 0.442 416 L N 5.375 126.654 121.223 0.095 0.000 2.343 416 L HA 0.653 4.993 4.340 -0.001 0.000 0.278 416 L C -0.620 176.274 176.870 0.039 0.000 0.996 416 L CA -0.013 54.885 54.840 0.097 0.000 0.831 416 L CB 1.770 43.899 42.059 0.117 0.000 1.232 416 L HN 0.442 nan 8.230 nan 0.000 0.413 417 V N 4.509 124.439 119.914 0.026 0.000 2.394 417 V HA 0.721 4.841 4.120 -0.001 0.000 0.282 417 V C 0.404 176.492 176.094 -0.010 0.000 1.031 417 V CA 0.112 62.403 62.300 -0.016 0.000 0.881 417 V CB 1.515 33.308 31.823 -0.050 0.000 0.982 417 V HN 0.955 nan 8.190 nan 0.000 0.451 418 T N 0.343 114.887 114.554 -0.018 0.000 2.693 418 T HA 0.422 4.771 4.350 -0.001 0.000 0.278 418 T C 0.847 175.536 174.700 -0.020 0.000 0.994 418 T CA -0.475 61.618 62.100 -0.012 0.000 1.033 418 T CB 1.575 70.442 68.868 -0.002 0.000 1.342 418 T HN 0.444 nan 8.240 nan 0.000 0.538 419 E N 0.249 120.441 120.200 -0.014 0.000 2.070 419 E HA -0.148 4.202 4.350 -0.001 0.000 0.197 419 E C 2.068 178.659 176.600 -0.015 0.000 1.004 419 E CA 2.110 58.502 56.400 -0.014 0.000 0.805 419 E CB -0.531 29.164 29.700 -0.008 0.000 0.744 419 E HN 0.721 nan 8.360 nan 0.000 0.451 420 T N 0.366 114.913 114.554 -0.012 0.000 2.653 420 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 420 T C 1.948 176.636 174.700 -0.020 0.000 1.035 420 T CA 1.914 64.007 62.100 -0.011 0.000 1.154 420 T CB -0.641 68.222 68.868 -0.008 0.000 0.862 420 T HN 0.236 nan 8.240 nan 0.000 0.441 421 T N 2.492 117.027 114.554 -0.032 0.000 2.699 421 T HA -0.052 4.297 4.350 -0.001 0.000 0.268 421 T C 1.926 176.594 174.700 -0.053 0.000 1.036 421 T CA 1.032 63.098 62.100 -0.057 0.000 1.147 421 T CB -0.554 68.272 68.868 -0.069 0.000 0.862 421 T HN 0.306 nan 8.240 nan 0.000 0.446 422 L N 0.398 121.598 121.223 -0.038 0.000 2.265 422 L HA -0.085 4.255 4.340 -0.001 0.000 0.215 422 L C 2.578 179.438 176.870 -0.016 0.000 1.117 422 L CA 1.218 56.040 54.840 -0.030 0.000 0.782 422 L CB -0.492 41.552 42.059 -0.025 0.000 0.914 422 L HN 0.403 nan 8.230 nan 0.000 0.441 423 E N 0.405 120.599 120.200 -0.011 0.000 2.045 423 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 423 E C 1.031 177.639 176.600 0.014 0.000 0.968 423 E CA 1.083 57.484 56.400 0.001 0.000 0.813 423 E CB -0.010 29.690 29.700 0.001 0.000 0.780 423 E HN 0.514 nan 8.360 nan 0.000 0.455 424 N N -0.697 118.013 118.700 0.016 0.000 2.234 424 N HA 0.115 4.854 4.740 -0.001 0.000 0.227 424 N C 0.856 176.410 175.510 0.073 0.000 1.151 424 N CA 0.503 53.582 53.050 0.050 0.000 0.865 424 N CB 0.943 39.457 38.487 0.045 0.000 1.066 424 N HN 0.215 nan 8.380 nan 0.000 0.515 425 G N 0.263 109.051 108.800 -0.020 0.000 2.180 425 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.263 425 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.263 425 G C -0.286 174.416 174.900 -0.331 0.000 0.989 425 G CA 0.616 45.586 45.100 -0.217 0.000 0.692 425 G HN 0.394 nan 8.290 nan 0.000 0.526 426 L N 0.210 121.363 121.223 -0.116 0.000 2.350 426 L HA 0.690 5.029 4.340 -0.001 0.000 0.275 426 L C 0.729 177.545 176.870 -0.090 0.000 1.099 426 L CA -1.005 53.785 54.840 -0.084 0.000 0.808 426 L CB 1.062 43.114 42.059 -0.012 0.000 1.149 426 L HN 0.320 nan 8.230 nan 0.000 0.442 427 I N -0.447 120.070 120.570 -0.089 0.000 2.828 427 I HA 0.425 4.594 4.170 -0.001 0.000 0.302 427 I C -0.559 175.527 176.117 -0.050 0.000 1.101 427 I CA -0.738 60.522 61.300 -0.067 0.000 1.031 427 I CB 1.721 39.674 38.000 -0.080 0.000 1.231 427 I HN 0.502 nan 8.210 nan 0.000 0.427 428 Q N 2.957 122.744 119.800 -0.020 0.000 2.279 428 Q HA 0.557 4.897 4.340 -0.001 0.000 0.256 428 Q C -1.559 174.435 176.000 -0.010 0.000 0.937 428 Q CA -0.733 55.065 55.803 -0.008 0.000 0.933 428 Q CB 1.520 30.276 28.738 0.030 0.000 1.189 428 Q HN 0.755 nan 8.270 nan 0.000 0.417 429 L N 4.735 125.931 121.223 -0.044 0.000 2.305 429 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 429 L C -1.095 175.769 176.870 -0.010 0.000 1.013 429 L CA -0.167 54.644 54.840 -0.048 0.000 0.819 429 L CB 1.429 43.384 42.059 -0.174 0.000 1.227 429 L HN 0.568 nan 8.230 nan 0.000 0.417 430 R N 3.198 123.707 120.500 0.016 0.000 2.445 430 R HA 0.592 4.932 4.340 -0.001 0.000 0.308 430 R C -0.860 175.459 176.300 0.032 0.000 0.961 430 R CA -0.364 55.712 56.100 -0.040 0.000 0.862 430 R CB 1.554 31.705 30.300 -0.248 0.000 1.144 430 R HN 0.746 nan 8.270 nan 0.000 0.447 431 S N 3.418 119.126 115.700 0.014 0.000 2.499 431 S HA 0.147 4.617 4.470 -0.001 0.000 0.279 431 S C 1.110 175.601 174.600 -0.182 0.000 1.219 431 S CA -0.736 57.406 58.200 -0.096 0.000 1.062 431 S CB 1.589 64.793 63.200 0.007 0.000 0.978 431 S HN 0.871 nan 8.310 nan 0.000 0.489 432 R N 2.822 123.145 120.500 -0.295 0.000 2.075 432 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 432 R C 0.652 176.873 176.300 -0.131 0.000 1.126 432 R CA 1.940 57.931 56.100 -0.182 0.000 0.963 432 R CB -0.567 29.618 30.300 -0.192 0.000 0.858 432 R HN 0.718 nan 8.270 nan 0.000 0.435 433 D N -0.028 120.278 120.400 -0.157 0.000 2.084 433 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 433 D C 1.871 178.144 176.300 -0.044 0.000 0.990 433 D CA 2.381 56.332 54.000 -0.082 0.000 0.826 433 D CB -0.252 40.511 40.800 -0.062 0.000 0.971 433 D HN 0.492 nan 8.370 nan 0.000 0.453 434 T N -3.231 111.303 114.554 -0.035 0.000 3.037 434 T HA 0.018 4.368 4.350 -0.001 0.000 0.252 434 T C 1.242 175.931 174.700 -0.018 0.000 1.073 434 T CA 1.516 63.609 62.100 -0.011 0.000 1.091 434 T CB -0.037 68.838 68.868 0.013 0.000 0.935 434 T HN 0.195 nan 8.240 nan 0.000 0.488 435 T N 0.371 114.903 114.554 -0.037 0.000 6.157 435 T HA -0.189 4.161 4.350 -0.001 0.000 0.281 435 T C 0.103 174.785 174.700 -0.031 0.000 2.039 435 T CA 0.860 62.934 62.100 -0.044 0.000 3.312 435 T CB -2.724 66.130 68.868 -0.023 0.000 1.589 435 T HN 0.550 nan 8.240 nan 0.000 1.129 436 M N 1.389 120.980 119.600 -0.015 0.000 2.216 436 M HA 0.461 4.940 4.480 -0.001 0.000 0.356 436 M C 0.677 176.972 176.300 -0.008 0.000 1.205 436 M CA -0.213 55.085 55.300 -0.003 0.000 1.122 436 M CB 1.162 33.768 32.600 0.011 0.000 1.571 436 M HN 0.238 nan 8.290 nan 0.000 0.464 437 K N 2.055 122.450 120.400 -0.007 0.000 2.106 437 K HA 0.631 4.950 4.320 -0.001 0.000 0.246 437 K C -0.386 176.205 176.600 -0.014 0.000 0.987 437 K CA -0.727 55.553 56.287 -0.011 0.000 0.904 437 K CB 1.526 34.030 32.500 0.006 0.000 1.071 437 K HN 0.761 nan 8.250 nan 0.000 0.453 438 E N 0.230 120.412 120.200 -0.029 0.000 2.401 438 E HA 0.179 4.528 4.350 -0.001 0.000 0.283 438 E C -1.234 175.328 176.600 -0.063 0.000 1.053 438 E CA -0.852 55.522 56.400 -0.044 0.000 0.842 438 E CB 0.689 30.354 29.700 -0.059 0.000 1.222 438 E HN 0.168 nan 8.360 nan 0.000 0.429 439 M N 2.993 122.562 119.600 -0.051 0.000 2.250 439 M HA 0.515 4.995 4.480 -0.001 0.000 0.344 439 M C -0.122 176.134 176.300 -0.073 0.000 1.150 439 M CA -0.269 55.000 55.300 -0.052 0.000 1.147 439 M CB 0.608 33.193 32.600 -0.025 0.000 1.498 439 M HN 0.899 nan 8.290 nan 0.000 0.461 440 M N 1.571 121.126 119.600 -0.075 0.000 2.471 440 M HA 0.301 4.781 4.480 -0.001 0.000 0.284 440 M C -1.477 174.805 176.300 -0.030 0.000 1.203 440 M CA -0.582 54.674 55.300 -0.073 0.000 0.915 440 M CB 2.314 34.811 32.600 -0.172 0.000 1.734 440 M HN 0.751 nan 8.290 nan 0.000 0.485 441 H N 3.883 122.914 119.070 -0.065 0.000 2.722 441 H HA 0.203 4.758 4.556 -0.000 0.000 0.328 441 H C 0.734 176.035 175.328 -0.045 0.000 1.067 441 H CA 0.629 56.650 56.048 -0.045 0.000 1.447 441 H CB 1.224 30.967 29.762 -0.032 0.000 1.469 441 H HN 0.913 nan 8.280 nan 0.000 0.544 442 I N 3.766 124.070 120.570 -0.444 0.000 2.597 442 I HA -0.308 3.862 4.170 -0.001 0.000 0.262 442 I C 1.855 177.915 176.117 -0.095 0.000 1.194 442 I CA 1.630 62.779 61.300 -0.253 0.000 1.437 442 I CB 0.033 37.863 38.000 -0.284 0.000 1.096 442 I HN 0.540 nan 8.210 nan 0.000 0.451 443 S N -0.855 114.885 115.700 0.067 0.000 2.558 443 S HA 0.019 4.489 4.470 -0.001 0.000 0.217 443 S C 1.572 176.241 174.600 0.115 0.000 0.975 443 S CA 0.026 58.322 58.200 0.159 0.000 0.912 443 S CB -0.033 63.346 63.200 0.298 0.000 0.776 443 S HN 0.461 nan 8.310 nan 0.000 0.526 444 K N 0.038 120.500 120.400 0.103 0.000 2.355 444 K HA 0.367 4.687 4.320 -0.001 0.000 0.198 444 K C 1.395 178.034 176.600 0.065 0.000 1.039 444 K CA -0.087 56.246 56.287 0.076 0.000 1.075 444 K CB -0.017 32.525 32.500 0.069 0.000 0.870 444 K HN 0.141 nan 8.250 nan 0.000 0.540 445 L N 2.196 123.435 121.223 0.028 0.000 2.012 445 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 445 L C 2.370 179.287 176.870 0.079 0.000 1.073 445 L CA 1.796 56.652 54.840 0.027 0.000 0.748 445 L CB -0.368 41.679 42.059 -0.020 0.000 0.891 445 L HN 0.123 nan 8.230 nan 0.000 0.431 446 R N -0.376 120.156 120.500 0.053 0.000 2.083 446 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 446 R C 1.883 178.215 176.300 0.055 0.000 1.137 446 R CA 2.166 58.295 56.100 0.048 0.000 0.951 446 R CB -0.746 29.576 30.300 0.036 0.000 0.851 446 R HN 0.433 nan 8.270 nan 0.000 0.434 447 D N -0.035 120.405 120.400 0.066 0.000 2.117 447 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 447 D C 1.648 177.991 176.300 0.071 0.000 0.987 447 D CA 1.171 55.208 54.000 0.061 0.000 0.829 447 D CB -0.480 40.359 40.800 0.066 0.000 0.961 447 D HN 0.244 nan 8.370 nan 0.000 0.460 448 F N 1.291 121.217 119.950 -0.039 0.000 2.102 448 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 448 F C 2.099 177.861 175.800 -0.062 0.000 1.105 448 F CA 1.202 59.163 58.000 -0.064 0.000 1.239 448 F CB -0.345 38.572 39.000 -0.138 0.000 0.991 448 F HN -0.114 nan 8.300 nan 0.000 0.474 449 L N -0.554 120.600 121.223 -0.115 0.000 1.994 449 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 449 L C 2.486 179.301 176.870 -0.091 0.000 1.071 449 L CA 1.173 55.903 54.840 -0.184 0.000 0.745 449 L CB -0.999 41.049 42.059 -0.019 0.000 0.892 449 L HN 0.012 nan 8.230 nan 0.000 0.431 450 V N 0.048 119.943 119.914 -0.033 0.000 2.324 450 V HA -0.353 3.766 4.120 -0.001 0.000 0.250 450 V C 2.555 178.634 176.094 -0.026 0.000 1.060 450 V CA 1.930 64.227 62.300 -0.006 0.000 1.042 450 V CB -0.460 31.368 31.823 0.009 0.000 0.650 450 V HN 0.403 nan 8.190 nan 0.000 0.450 451 K N -1.501 118.861 120.400 -0.064 0.000 2.062 451 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 451 K C 2.174 178.708 176.600 -0.110 0.000 1.051 451 K CA 1.664 57.906 56.287 -0.075 0.000 0.941 451 K CB -0.325 32.134 32.500 -0.069 0.000 0.719 451 K HN 0.563 nan 8.250 nan 0.000 0.440 452 Y N 1.644 121.735 120.300 -0.348 0.000 2.165 452 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 452 Y C 1.695 177.510 175.900 -0.142 0.000 1.155 452 Y CA 1.482 59.382 58.100 -0.334 0.000 1.164 452 Y CB -0.112 37.987 38.460 -0.603 0.000 0.978 452 Y HN -0.038 nan 8.280 nan 0.000 0.513 453 L N -0.531 120.723 121.223 0.052 0.000 2.056 453 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 453 L C 2.803 179.658 176.870 -0.024 0.000 1.078 453 L CA 1.078 55.944 54.840 0.043 0.000 0.749 453 L CB -0.975 41.145 42.059 0.102 0.000 0.901 453 L HN 0.320 nan 8.230 nan 0.000 0.433 454 A N -0.948 121.857 122.820 -0.025 0.000 1.933 454 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 454 A C 2.543 180.099 177.584 -0.047 0.000 1.175 454 A CA 2.054 54.081 52.037 -0.016 0.000 0.628 454 A CB -0.650 18.344 19.000 -0.010 0.000 0.814 454 A HN 0.363 nan 8.150 nan 0.000 0.444 455 S N -0.549 115.088 115.700 -0.105 0.000 2.368 455 S HA -0.006 4.463 4.470 -0.001 0.000 0.224 455 S C 2.171 176.688 174.600 -0.139 0.000 1.029 455 S CA 1.485 59.608 58.200 -0.128 0.000 0.988 455 S CB -0.439 62.654 63.200 -0.177 0.000 0.838 455 S HN 0.785 nan 8.310 nan 0.000 0.462 456 A N 0.687 123.388 122.820 -0.198 0.000 1.873 456 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 456 A C 2.423 180.031 177.584 0.040 0.000 1.186 456 A CA 2.112 54.065 52.037 -0.139 0.000 0.616 456 A CB -1.376 17.486 19.000 -0.231 0.000 0.823 456 A HN 0.653 nan 8.150 nan 0.000 0.442 457 S N 0.041 115.773 115.700 0.052 0.000 2.382 457 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 457 S C 1.854 176.484 174.600 0.049 0.000 1.027 457 S CA 1.570 59.830 58.200 0.099 0.000 0.991 457 S CB -0.580 62.680 63.200 0.099 0.000 0.823 457 S HN 0.588 nan 8.310 nan 0.000 0.469 458 N N 0.955 119.659 118.700 0.008 0.000 2.216 458 N HA 0.011 4.750 4.740 -0.001 0.000 0.183 458 N C 1.768 177.258 175.510 -0.034 0.000 1.017 458 N CA 1.242 54.284 53.050 -0.014 0.000 0.861 458 N CB -0.609 37.862 38.487 -0.026 0.000 0.986 458 N HN 0.303 nan 8.380 nan 0.000 0.428 459 V N 1.577 121.467 119.914 -0.040 0.000 2.358 459 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 459 V C 2.379 178.423 176.094 -0.084 0.000 1.047 459 V CA 1.772 64.039 62.300 -0.056 0.000 1.035 459 V CB -0.857 30.936 31.823 -0.050 0.000 0.658 459 V HN 0.265 nan 8.190 nan 0.000 0.452 460 A N -0.147 122.620 122.820 -0.088 0.000 1.972 460 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 460 A C 2.165 179.631 177.584 -0.196 0.000 1.169 460 A CA 1.681 53.578 52.037 -0.233 0.000 0.635 460 A CB -0.509 18.298 19.000 -0.321 0.000 0.810 460 A HN 0.590 nan 8.150 nan 0.000 0.446 461 A N -0.676 122.096 122.820 -0.080 0.000 2.278 461 A HA 0.515 4.835 4.320 -0.001 0.000 0.212 461 A C 2.060 179.609 177.584 -0.058 0.000 1.213 461 A CA 1.107 53.122 52.037 -0.037 0.000 0.840 461 A CB -0.742 18.263 19.000 0.009 0.000 0.866 461 A HN 0.850 nan 8.150 nan 0.000 0.489 462 A N 0.559 123.333 122.820 -0.078 0.000 1.859 462 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 462 A C 1.620 179.174 177.584 -0.051 0.000 1.209 462 A CA 1.744 53.741 52.037 -0.068 0.000 0.639 462 A CB -0.579 18.369 19.000 -0.087 0.000 0.835 462 A HN 0.548 nan 8.150 nan 0.000 0.450 463 L N -0.408 120.772 121.223 -0.072 0.000 2.728 463 L HA 0.110 4.450 4.340 -0.001 0.000 0.235 463 L C 1.015 177.899 176.870 0.023 0.000 1.197 463 L CA -0.152 54.667 54.840 -0.034 0.000 0.992 463 L CB -0.157 41.837 42.059 -0.110 0.000 1.263 463 L HN 0.293 nan 8.230 nan 0.000 0.484 464 D N 0.490 120.888 120.400 -0.004 0.000 2.263 464 D HA -0.166 4.474 4.640 -0.001 0.000 0.208 464 D C 1.195 177.443 176.300 -0.087 0.000 0.971 464 D CA 1.461 55.464 54.000 0.005 0.000 0.867 464 D CB 0.230 41.012 40.800 -0.030 0.000 0.929 464 D HN 0.504 nan 8.370 nan 0.000 0.492 465 H N -2.300 116.823 119.070 0.089 0.000 2.674 465 H HA 0.109 4.664 4.556 -0.000 0.000 0.274 465 H C -0.202 175.137 175.328 0.019 0.000 1.121 465 H CA -0.413 55.666 56.048 0.051 0.000 1.132 465 H CB 0.306 30.062 29.762 -0.010 0.000 1.606 465 H HN 0.035 nan 8.280 nan 0.000 0.558 466 H N 0.819 119.866 119.070 -0.039 0.000 2.964 466 H HA -0.062 4.494 4.556 -0.001 0.000 0.328 466 H C 0.021 175.178 175.328 -0.285 0.000 1.030 466 H CA 0.367 56.309 56.048 -0.177 0.000 1.445 466 H CB 0.119 29.714 29.762 -0.279 0.000 1.449 466 H HN 0.411 nan 8.280 nan 0.000 0.581 467 H N 6.578 125.228 119.070 -0.702 0.000 3.008 467 H HA 0.064 4.620 4.556 -0.001 0.000 0.268 467 H C -0.061 174.956 175.328 -0.519 0.000 1.323 467 H CA -0.974 54.810 56.048 -0.439 0.000 1.401 467 H CB -0.337 29.264 29.762 -0.268 0.000 1.556 467 H HN 0.706 nan 8.280 nan 0.000 0.502 468 H N 4.559 123.557 119.070 -0.120 0.000 2.928 468 H HA -0.036 4.519 4.556 -0.000 0.000 0.338 468 H C 0.753 175.919 175.328 -0.271 0.000 1.047 468 H CA 0.113 56.008 56.048 -0.256 0.000 1.435 468 H CB 0.340 29.874 29.762 -0.380 0.000 1.428 468 H HN 0.750 nan 8.280 nan 0.000 0.590 469 H N 0.000 119.012 119.070 -0.096 0.000 2.539 469 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 469 H CA 0.000 55.953 56.048 -0.158 0.000 1.023 469 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 469 H HN 0.000 nan 8.280 nan 0.000 0.496