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 1xtj_1_A DATA FIRST_RESID 45 DATA SEQUENCE SGFRDFLLKP ELLRAIVDCG FEHPSEVQHE cIPQAILGMD VLcQAKSGMG DATA SEQUENCE KTAVFVLATL QQLEPVTGQV SVLVMCHTRE LAFQISKEYE RFSKYMPNVK DATA SEQUENCE VAVFFGGLSI KKDEEVLKKN CPHIVVGTPG RILALARNKS LNLKHIKHFI DATA SEQUENCE LDECDKMLEQ LDMRRDVQEI FRMTPHEKQV MMFSATLSKE IRPVCRKFMQ DATA SEQUENCE DPMEIFVDDE TKLTLHGLQQ YYVKLKDNEK NRKLFDLLDV LEFNQVVIFV DATA SEQUENCE KSVQRCIALA QLLVEQNFPA IAIHRGMPQE ERLSRYQQFK DFQRRILVAT DATA SEQUENCE NLXXXXXDIE RVNIAFNYDM PEDSDTYLHR VARAGRFGTK GLAITFVSDE DATA SEQUENCE NDAKILNDVQ DRFEVNISEL PDEIDISSY 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.746 174.600 0.244 0.000 1.055 45 S CA 0.000 58.373 58.200 0.288 0.000 1.107 45 S CB 0.000 63.433 63.200 0.388 0.000 0.593 46 G N -0.298 108.645 108.800 0.238 0.000 3.088 46 G HA2 0.237 4.346 3.960 0.249 0.000 0.212 46 G HA3 0.237 4.346 3.960 0.249 0.000 0.212 46 G C 0.246 174.852 174.900 -0.489 0.000 1.173 46 G CA 0.008 45.026 45.100 -0.138 0.000 0.779 46 G HN 0.488 nan 8.290 nan 0.000 0.540 47 F N 0.414 120.239 119.950 -0.209 0.000 2.710 47 F HA 0.235 4.909 4.527 0.245 0.000 0.298 47 F C 2.592 178.315 175.800 -0.128 0.000 1.137 47 F CA 0.227 58.101 58.000 -0.210 0.000 1.444 47 F CB 0.214 39.284 39.000 0.117 0.000 1.111 47 F HN 0.007 nan 8.300 nan 0.000 0.580 48 R N 0.451 120.976 120.500 0.042 0.000 2.096 48 R HA -0.140 4.349 4.340 0.249 0.000 0.235 48 R C 1.021 177.318 176.300 -0.004 0.000 1.127 48 R CA 1.667 57.796 56.100 0.049 0.000 0.968 48 R CB -0.546 29.777 30.300 0.038 0.000 0.861 48 R HN 0.207 nan 8.270 nan 0.000 0.440 49 D N -0.417 119.890 120.400 -0.156 0.000 2.392 49 D HA -0.105 4.684 4.640 0.249 0.000 0.228 49 D C 0.651 176.967 176.300 0.026 0.000 1.003 49 D CA 0.878 54.803 54.000 -0.126 0.000 0.917 49 D CB -0.055 40.611 40.800 -0.224 0.000 0.890 49 D HN 0.308 nan 8.370 nan 0.000 0.532 50 F N -0.502 119.478 119.950 0.049 0.000 2.717 50 F HA 0.241 4.919 4.527 0.252 0.000 0.297 50 F C 0.400 176.230 175.800 0.051 0.000 1.113 50 F CA -0.531 57.497 58.000 0.046 0.000 1.319 50 F CB 0.461 39.498 39.000 0.062 0.000 1.097 50 F HN -0.243 nan 8.300 nan 0.000 0.595 51 L N 2.408 123.769 121.223 0.230 0.000 3.790 51 L HA -0.241 4.248 4.340 0.249 0.000 0.602 51 L C -0.795 176.156 176.870 0.135 0.000 1.172 51 L CA -0.094 54.832 54.840 0.144 0.000 0.901 51 L CB -1.668 40.455 42.059 0.107 0.000 1.342 51 L HN 0.169 nan 8.230 nan 0.000 0.820 52 L N 1.211 122.519 121.223 0.141 0.000 2.375 52 L HA 0.446 4.935 4.340 0.249 0.000 0.268 52 L C 0.917 177.827 176.870 0.066 0.000 1.058 52 L CA -0.927 53.971 54.840 0.097 0.000 0.803 52 L CB 1.061 43.178 42.059 0.097 0.000 1.212 52 L HN 0.239 nan 8.230 nan 0.000 0.451 53 K N 2.247 122.675 120.400 0.047 0.000 2.527 53 K HA -0.021 4.448 4.320 0.249 0.000 0.278 53 K C -1.512 175.112 176.600 0.040 0.000 0.981 53 K CA -0.907 55.405 56.287 0.041 0.000 1.009 53 K CB 0.342 32.865 32.500 0.038 0.000 0.895 53 K HN 0.376 nan 8.250 nan 0.000 0.493 54 P HA -0.188 nan 4.420 nan 0.000 0.216 54 P C 0.246 177.558 177.300 0.019 0.000 1.150 54 P CA 1.487 64.599 63.100 0.019 0.000 0.837 54 P CB 0.270 31.972 31.700 0.003 0.000 0.786 55 E N -0.651 119.570 120.200 0.036 0.000 2.265 55 E HA -0.118 4.381 4.350 0.249 0.000 0.196 55 E C 1.928 178.614 176.600 0.145 0.000 0.996 55 E CA 0.603 57.053 56.400 0.084 0.000 0.832 55 E CB -0.933 28.828 29.700 0.102 0.000 0.756 55 E HN 0.199 nan 8.360 nan 0.000 0.491 56 L N -0.426 120.848 121.223 0.085 0.000 2.145 56 L HA 0.072 4.561 4.340 0.249 0.000 0.201 56 L C 1.824 178.720 176.870 0.043 0.000 1.075 56 L CA 1.109 55.986 54.840 0.061 0.000 0.773 56 L CB -0.309 41.753 42.059 0.006 0.000 0.936 56 L HN 0.124 nan 8.230 nan 0.000 0.451 57 L N -0.804 120.438 121.223 0.032 0.000 2.189 57 L HA -0.249 4.240 4.340 0.249 0.000 0.214 57 L C 2.678 179.562 176.870 0.023 0.000 1.097 57 L CA 1.105 55.954 54.840 0.016 0.000 0.764 57 L CB -0.518 41.566 42.059 0.042 0.000 0.900 57 L HN 0.261 nan 8.230 nan 0.000 0.436 58 R N -0.134 120.402 120.500 0.059 0.000 2.073 58 R HA -0.133 4.356 4.340 0.249 0.000 0.234 58 R C 2.468 178.893 176.300 0.209 0.000 1.134 58 R CA 1.378 57.527 56.100 0.082 0.000 0.952 58 R CB -0.528 29.728 30.300 -0.072 0.000 0.850 58 R HN 0.350 nan 8.270 nan 0.000 0.433 59 A N 1.486 124.465 122.820 0.265 0.000 1.978 59 A HA -0.146 4.323 4.320 0.249 0.000 0.220 59 A C 2.033 179.611 177.584 -0.010 0.000 1.170 59 A CA 1.203 53.309 52.037 0.115 0.000 0.636 59 A CB -0.407 18.667 19.000 0.123 0.000 0.810 59 A HN 0.128 nan 8.150 nan 0.000 0.448 60 I N -0.164 120.392 120.570 -0.024 0.000 2.361 60 I HA -0.149 4.170 4.170 0.249 0.000 0.251 60 I C 2.294 178.306 176.117 -0.175 0.000 1.133 60 I CA 1.093 62.278 61.300 -0.191 0.000 1.413 60 I CB -1.304 36.484 38.000 -0.354 0.000 1.073 60 I HN 0.158 nan 8.210 nan 0.000 0.424 61 V N 0.856 120.731 119.914 -0.066 0.000 2.535 61 V HA -0.146 4.123 4.120 0.249 0.000 0.246 61 V C 1.902 177.975 176.094 -0.034 0.000 1.045 61 V CA 1.360 63.647 62.300 -0.021 0.000 1.058 61 V CB -0.588 31.242 31.823 0.013 0.000 0.689 61 V HN 0.256 nan 8.190 nan 0.000 0.461 62 D N -0.567 119.807 120.400 -0.043 0.000 2.264 62 D HA -0.107 4.682 4.640 0.249 0.000 0.208 62 D C 1.801 178.008 176.300 -0.155 0.000 0.966 62 D CA 0.993 54.957 54.000 -0.061 0.000 0.864 62 D CB -0.321 40.456 40.800 -0.037 0.000 0.933 62 D HN 0.417 nan 8.370 nan 0.000 0.499 63 C N -0.275 118.855 119.300 -0.284 0.000 2.626 63 C HA 0.371 4.980 4.460 0.249 0.000 0.266 63 C C 1.876 176.744 174.990 -0.204 0.000 1.317 63 C CA 0.373 59.120 59.018 -0.452 0.000 1.716 63 C CB -0.961 26.167 27.740 -1.020 0.000 1.819 63 C HN 0.551 nan 8.230 nan 0.000 0.578 64 G N 0.460 109.237 108.800 -0.038 0.000 2.148 64 G HA2 -0.267 3.842 3.960 0.249 0.000 0.254 64 G HA3 -0.267 3.842 3.960 0.249 0.000 0.254 64 G C 0.083 175.189 174.900 0.344 0.000 0.981 64 G CA -0.354 44.829 45.100 0.138 0.000 0.670 64 G HN 0.598 nan 8.290 nan 0.000 0.528 65 F N 0.506 120.457 119.950 0.002 0.000 2.438 65 F HA 0.346 5.019 4.527 0.243 0.000 0.356 65 F C 1.455 177.309 175.800 0.090 0.000 1.099 65 F CA -0.527 57.508 58.000 0.058 0.000 1.185 65 F CB 0.787 39.790 39.000 0.004 0.000 1.115 65 F HN 0.132 nan 8.300 nan 0.000 0.526 66 E N 1.547 121.908 120.200 0.268 0.000 2.175 66 E HA 0.083 4.582 4.350 0.249 0.000 0.195 66 E C -0.327 176.345 176.600 0.119 0.000 0.934 66 E CA 0.361 56.801 56.400 0.067 0.000 0.870 66 E CB 0.550 30.157 29.700 -0.155 0.000 0.838 66 E HN 0.628 nan 8.360 nan 0.000 0.474 67 H N -0.146 119.081 119.070 0.262 0.000 2.768 67 H HA 0.301 5.006 4.556 0.248 0.000 0.371 67 H C -2.523 172.790 175.328 -0.025 0.000 1.151 67 H CA -2.481 53.629 56.048 0.103 0.000 1.165 67 H CB 2.202 31.986 29.762 0.036 0.000 1.722 67 H HN -0.068 nan 8.280 nan 0.000 0.543 68 P HA 0.023 nan 4.420 nan 0.000 0.275 68 P C -0.578 176.599 177.300 -0.206 0.000 1.228 68 P CA -0.411 62.334 63.100 -0.592 0.000 0.786 68 P CB 0.899 31.859 31.700 -1.234 0.000 0.927 69 S N 0.848 116.477 115.700 -0.119 0.000 2.669 69 S HA 0.191 4.811 4.470 0.249 0.000 0.270 69 S C 1.171 175.798 174.600 0.046 0.000 1.225 69 S CA -0.449 57.737 58.200 -0.024 0.000 0.991 69 S CB 0.683 63.855 63.200 -0.047 0.000 0.987 69 S HN 0.336 nan 8.310 nan 0.000 0.552 70 E N 0.506 120.746 120.200 0.068 0.000 2.114 70 E HA -0.152 4.347 4.350 0.249 0.000 0.199 70 E C 2.102 178.737 176.600 0.059 0.000 1.008 70 E CA 1.727 58.177 56.400 0.083 0.000 0.810 70 E CB -0.900 28.803 29.700 0.005 0.000 0.739 70 E HN 0.738 nan 8.360 nan 0.000 0.456 71 V N -1.577 118.342 119.914 0.008 0.000 2.913 71 V HA -0.158 4.111 4.120 0.249 0.000 0.260 71 V C 2.017 178.122 176.094 0.017 0.000 1.098 71 V CA 1.453 63.759 62.300 0.009 0.000 1.121 71 V CB -0.505 31.326 31.823 0.012 0.000 0.714 71 V HN 0.058 nan 8.190 nan 0.000 0.487 72 Q N -0.867 118.926 119.800 -0.012 0.000 2.212 72 Q HA -0.011 4.478 4.340 0.249 0.000 0.199 72 Q C 2.280 178.239 176.000 -0.067 0.000 0.950 72 Q CA 1.275 57.034 55.803 -0.073 0.000 0.863 72 Q CB -0.096 28.584 28.738 -0.097 0.000 0.944 72 Q HN 0.742 nan 8.270 nan 0.000 0.465 73 H N -0.205 118.929 119.070 0.107 0.000 2.448 73 H HA 0.031 4.737 4.556 0.250 0.000 0.292 73 H C 1.497 176.869 175.328 0.073 0.000 1.035 73 H CA 0.891 57.044 56.048 0.175 0.000 1.349 73 H CB 0.630 30.433 29.762 0.068 0.000 1.425 73 H HN 0.239 nan 8.280 nan 0.000 0.539 74 E N -0.228 120.055 120.200 0.138 0.000 2.170 74 E HA -0.038 4.461 4.350 0.249 0.000 0.191 74 E C 1.967 178.585 176.600 0.031 0.000 0.981 74 E CA 0.493 56.934 56.400 0.068 0.000 0.830 74 E CB 0.186 29.908 29.700 0.037 0.000 0.775 74 E HN 0.351 nan 8.360 nan 0.000 0.470 75 c N -0.238 118.369 118.600 0.011 0.000 3.097 75 c HA 0.310 5.029 4.570 0.249 0.000 0.335 75 c C 2.536 176.605 174.090 -0.034 0.000 1.283 75 c CA -0.520 55.814 56.329 0.008 0.000 1.778 75 c CB -0.278 42.267 42.510 0.059 0.000 2.365 75 c HN 0.296 nan 8.230 nan 0.000 0.627 76 I N 2.347 122.829 120.570 -0.148 0.000 2.226 76 I HA -0.112 4.207 4.170 0.249 0.000 0.245 76 I C -0.617 175.333 176.117 -0.279 0.000 1.100 76 I CA 1.741 62.851 61.300 -0.316 0.000 1.374 76 I CB -1.456 36.076 38.000 -0.781 0.000 1.057 76 I HN 0.209 nan 8.210 nan 0.000 0.413 77 P HA -0.167 nan 4.420 nan 0.000 0.216 77 P C 1.385 178.669 177.300 -0.026 0.000 1.150 77 P CA 1.292 64.347 63.100 -0.075 0.000 0.837 77 P CB 0.046 31.765 31.700 0.031 0.000 0.786 78 Q N -0.663 119.130 119.800 -0.011 0.000 2.123 78 Q HA 0.002 4.491 4.340 0.249 0.000 0.199 78 Q C 2.241 178.257 176.000 0.026 0.000 0.966 78 Q CA 1.666 57.478 55.803 0.015 0.000 0.845 78 Q CB -1.518 27.232 28.738 0.019 0.000 0.907 78 Q HN 0.150 nan 8.270 nan 0.000 0.439 79 A N 0.423 123.255 122.820 0.021 0.000 1.933 79 A HA -0.145 4.324 4.320 0.249 0.000 0.218 79 A C 2.025 179.638 177.584 0.048 0.000 1.175 79 A CA 1.227 53.300 52.037 0.060 0.000 0.628 79 A CB -0.648 18.402 19.000 0.083 0.000 0.814 79 A HN 0.368 nan 8.150 nan 0.000 0.444 80 I N -1.095 119.477 120.570 0.003 0.000 2.546 80 I HA -0.134 4.186 4.170 0.249 0.000 0.255 80 I C 1.965 178.104 176.117 0.038 0.000 1.163 80 I CA 0.603 61.906 61.300 0.006 0.000 1.457 80 I CB -0.054 37.930 38.000 -0.026 0.000 1.092 80 I HN 0.283 nan 8.210 nan 0.000 0.434 81 L N 0.788 122.035 121.223 0.041 0.000 2.599 81 L HA 0.225 4.714 4.340 0.249 0.000 0.230 81 L C 1.381 178.292 176.870 0.068 0.000 1.141 81 L CA 0.931 55.802 54.840 0.051 0.000 0.877 81 L CB -0.514 41.571 42.059 0.043 0.000 1.009 81 L HN 0.352 nan 8.230 nan 0.000 0.447 82 G N -1.115 107.738 108.800 0.089 0.000 2.141 82 G HA2 -0.284 3.825 3.960 0.249 0.000 0.242 82 G HA3 -0.284 3.825 3.960 0.249 0.000 0.242 82 G C 0.450 175.410 174.900 0.100 0.000 0.982 82 G CA 0.384 45.553 45.100 0.116 0.000 0.662 82 G HN 0.322 nan 8.290 nan 0.000 0.527 83 M N 0.803 120.452 119.600 0.082 0.000 2.228 83 M HA 0.310 4.940 4.480 0.249 0.000 0.326 83 M C -0.070 176.279 176.300 0.082 0.000 1.122 83 M CA -0.255 55.087 55.300 0.070 0.000 1.161 83 M CB 0.319 32.949 32.600 0.051 0.000 1.437 83 M HN 0.010 nan 8.290 nan 0.000 0.465 84 D N 1.561 122.004 120.400 0.073 0.000 2.308 84 D HA 0.388 5.177 4.640 0.249 0.000 0.251 84 D C -0.797 175.528 176.300 0.042 0.000 1.127 84 D CA 0.064 54.110 54.000 0.078 0.000 0.876 84 D CB 1.325 42.175 40.800 0.083 0.000 1.176 84 D HN 0.156 nan 8.370 nan 0.000 0.446 85 V N 2.339 122.262 119.914 0.015 0.000 2.876 85 V HA 0.371 4.640 4.120 0.249 0.000 0.312 85 V C -0.477 175.532 176.094 -0.141 0.000 1.085 85 V CA -0.950 61.318 62.300 -0.054 0.000 0.945 85 V CB 2.405 34.185 31.823 -0.071 0.000 1.017 85 V HN 0.313 nan 8.190 nan 0.000 0.428 86 L N 4.036 125.177 121.223 -0.136 0.000 2.417 86 L HA 0.584 5.073 4.340 0.249 0.000 0.259 86 L C -0.624 176.145 176.870 -0.169 0.000 1.023 86 L CA 0.122 54.867 54.840 -0.158 0.000 0.901 86 L CB 0.809 42.835 42.059 -0.055 0.000 1.227 86 L HN 0.818 nan 8.230 nan 0.000 0.454 87 c N 4.518 122.908 118.600 -0.350 0.000 2.246 87 c HA 0.595 5.314 4.570 0.249 0.000 0.329 87 c C -0.061 173.984 174.090 -0.076 0.000 1.221 87 c CA -0.255 55.940 56.329 -0.223 0.000 1.697 87 c CB -0.029 42.283 42.510 -0.330 0.000 2.312 87 c HN 0.825 nan 8.230 nan 0.000 0.509 88 Q N 3.678 123.513 119.800 0.059 0.000 2.333 88 Q HA 0.797 5.286 4.340 0.249 0.000 0.267 88 Q C -0.648 175.419 176.000 0.112 0.000 1.012 88 Q CA -0.308 55.594 55.803 0.167 0.000 0.824 88 Q CB 2.039 30.949 28.738 0.286 0.000 1.290 88 Q HN 0.911 nan 8.270 nan 0.000 0.449 89 A N 1.924 124.799 122.820 0.092 0.000 2.583 89 A HA 0.380 4.849 4.320 0.249 0.000 0.298 89 A C -1.305 176.305 177.584 0.043 0.000 1.055 89 A CA -0.893 51.111 52.037 -0.056 0.000 0.714 89 A CB 1.133 20.068 19.000 -0.109 0.000 1.277 89 A HN 0.642 nan 8.150 nan 0.000 0.406 90 K N 1.152 121.569 120.400 0.027 0.000 2.542 90 K HA 0.173 4.642 4.320 0.249 0.000 0.276 90 K C 0.786 177.415 176.600 0.048 0.000 0.963 90 K CA 0.789 57.114 56.287 0.062 0.000 0.975 90 K CB 0.308 32.838 32.500 0.049 0.000 0.901 90 K HN 0.960 nan 8.250 nan 0.000 0.506 91 S N 1.852 117.589 115.700 0.062 0.000 2.559 91 S HA 0.136 4.756 4.470 0.249 0.000 0.282 91 S C 1.089 175.702 174.600 0.021 0.000 1.336 91 S CA 0.958 59.191 58.200 0.055 0.000 1.037 91 S CB -0.131 63.109 63.200 0.068 0.000 0.853 91 S HN 0.979 nan 8.310 nan 0.000 0.523 92 G N 3.380 112.189 108.800 0.014 0.000 2.196 92 G HA2 -0.319 3.791 3.960 0.249 0.000 0.268 92 G HA3 -0.319 3.791 3.960 0.249 0.000 0.268 92 G C 0.631 175.509 174.900 -0.036 0.000 0.975 92 G CA 0.828 45.917 45.100 -0.017 0.000 0.648 92 G HN 0.763 nan 8.290 nan 0.000 0.538 93 M N 0.374 119.960 119.600 -0.022 0.000 2.460 93 M HA 0.340 4.969 4.480 0.249 0.000 0.263 93 M C 1.891 178.168 176.300 -0.039 0.000 1.071 93 M CA 1.856 57.136 55.300 -0.035 0.000 1.096 93 M CB -0.156 32.425 32.600 -0.031 0.000 1.408 93 M HN 1.555 nan 8.290 nan 0.000 0.463 94 G N -0.335 108.443 108.800 -0.036 0.000 2.181 94 G HA2 -0.200 3.909 3.960 0.249 0.000 0.152 94 G HA3 -0.200 3.909 3.960 0.249 0.000 0.152 94 G C 0.767 175.643 174.900 -0.041 0.000 1.026 94 G CA 0.327 45.396 45.100 -0.053 0.000 0.699 94 G HN 0.473 nan 8.290 nan 0.000 0.497 95 K N -0.166 120.223 120.400 -0.019 0.000 2.044 95 K HA -0.029 4.440 4.320 0.249 0.000 0.204 95 K C 2.914 179.303 176.600 -0.352 0.000 1.049 95 K CA 1.753 58.037 56.287 -0.005 0.000 0.945 95 K CB -0.340 32.281 32.500 0.202 0.000 0.724 95 K HN 0.532 nan 8.250 nan 0.000 0.440 96 T N 0.263 114.552 114.554 -0.441 0.000 2.699 96 T HA -0.196 4.303 4.350 0.249 0.000 0.268 96 T C 2.170 176.254 174.700 -1.026 0.000 1.036 96 T CA 1.416 62.918 62.100 -0.997 0.000 1.147 96 T CB -0.432 68.102 68.868 -0.557 0.000 0.862 96 T HN 0.181 nan 8.240 nan 0.000 0.446 97 A N 1.086 123.640 122.820 -0.444 0.000 1.917 97 A HA -0.025 4.444 4.320 0.249 0.000 0.219 97 A C 2.717 180.062 177.584 -0.398 0.000 1.182 97 A CA 2.049 53.920 52.037 -0.278 0.000 0.633 97 A CB -1.315 17.704 19.000 0.032 0.000 0.819 97 A HN 0.485 nan 8.150 nan 0.000 0.448 98 V N -0.265 119.453 119.914 -0.326 0.000 2.255 98 V HA -0.313 3.956 4.120 0.249 0.000 0.247 98 V C 2.438 178.439 176.094 -0.154 0.000 1.051 98 V CA 2.459 64.657 62.300 -0.170 0.000 1.018 98 V CB -1.157 30.721 31.823 0.091 0.000 0.641 98 V HN 0.814 nan 8.190 nan 0.000 0.445 99 F N -0.748 119.028 119.950 -0.290 0.000 2.456 99 F HA 0.084 4.760 4.527 0.248 0.000 0.298 99 F C 2.012 177.686 175.800 -0.211 0.000 1.104 99 F CA 0.655 58.541 58.000 -0.189 0.000 1.435 99 F CB -1.466 37.367 39.000 -0.278 0.000 1.078 99 F HN -0.044 nan 8.300 nan 0.000 0.546 100 V N 1.359 120.964 119.914 -0.514 0.000 2.379 100 V HA -0.219 4.050 4.120 0.249 0.000 0.245 100 V C 2.556 178.403 176.094 -0.412 0.000 1.044 100 V CA 1.699 63.629 62.300 -0.617 0.000 1.036 100 V CB -0.530 30.814 31.823 -0.797 0.000 0.664 100 V HN 0.433 nan 8.190 nan 0.000 0.453 101 L N -0.022 120.930 121.223 -0.452 0.000 2.023 101 L HA -0.069 4.420 4.340 0.249 0.000 0.205 101 L C 2.806 179.562 176.870 -0.189 0.000 1.073 101 L CA 1.480 56.087 54.840 -0.389 0.000 0.745 101 L CB -0.938 40.865 42.059 -0.427 0.000 0.900 101 L HN 0.340 nan 8.230 nan 0.000 0.435 102 A N 0.531 123.267 122.820 -0.140 0.000 1.917 102 A HA -0.270 4.199 4.320 0.249 0.000 0.219 102 A C 2.423 179.967 177.584 -0.067 0.000 1.182 102 A CA 2.712 54.708 52.037 -0.069 0.000 0.633 102 A CB -1.045 17.952 19.000 -0.004 0.000 0.819 102 A HN 0.571 nan 8.150 nan 0.000 0.448 103 T N -2.971 111.553 114.554 -0.049 0.000 2.851 103 T HA -0.003 4.496 4.350 0.249 0.000 0.262 103 T C 1.669 176.329 174.700 -0.067 0.000 1.043 103 T CA 1.210 63.224 62.100 -0.143 0.000 1.140 103 T CB -0.398 68.474 68.868 0.006 0.000 0.872 103 T HN 0.072 nan 8.240 nan 0.000 0.446 104 L N 1.503 122.748 121.223 0.037 0.000 2.191 104 L HA 0.040 4.529 4.340 0.249 0.000 0.212 104 L C 2.725 179.600 176.870 0.009 0.000 1.103 104 L CA 1.574 56.451 54.840 0.061 0.000 0.769 104 L CB -1.116 40.970 42.059 0.044 0.000 0.908 104 L HN 0.367 nan 8.230 nan 0.000 0.438 105 Q N -0.923 118.860 119.800 -0.027 0.000 2.137 105 Q HA -0.148 4.342 4.340 0.249 0.000 0.198 105 Q C 2.093 178.093 176.000 0.001 0.000 0.960 105 Q CA 1.528 57.323 55.803 -0.014 0.000 0.847 105 Q CB 0.019 28.741 28.738 -0.027 0.000 0.915 105 Q HN 0.590 nan 8.270 nan 0.000 0.448 106 Q N -0.423 119.364 119.800 -0.021 0.000 2.250 106 Q HA 0.102 4.591 4.340 0.249 0.000 0.200 106 Q C -0.031 176.002 176.000 0.056 0.000 0.941 106 Q CA -0.191 55.629 55.803 0.028 0.000 0.872 106 Q CB 0.028 28.801 28.738 0.059 0.000 0.965 106 Q HN 0.269 nan 8.270 nan 0.000 0.480 107 L N 2.799 124.028 121.223 0.010 0.000 2.720 107 L HA -0.161 4.328 4.340 0.249 0.000 0.289 107 L C -0.674 176.226 176.870 0.050 0.000 1.232 107 L CA 1.304 56.179 54.840 0.058 0.000 0.915 107 L CB 0.129 42.212 42.059 0.040 0.000 1.184 107 L HN 0.089 nan 8.230 nan 0.000 0.491 108 E N 6.554 126.782 120.200 0.046 0.000 2.437 108 E HA 0.329 4.828 4.350 0.249 0.000 0.238 108 E C -2.273 174.284 176.600 -0.072 0.000 0.969 108 E CA -1.803 54.598 56.400 0.001 0.000 0.759 108 E CB 0.526 30.239 29.700 0.021 0.000 1.283 108 E HN 0.533 nan 8.360 nan 0.000 0.416 109 P HA -0.048 nan 4.420 nan 0.000 0.264 109 P C -0.897 176.201 177.300 -0.337 0.000 1.183 109 P CA 0.012 62.856 63.100 -0.427 0.000 0.763 109 P CB 0.596 32.056 31.700 -0.401 0.000 0.807 110 V N 3.119 122.785 119.914 -0.414 0.000 2.532 110 V HA 0.137 4.406 4.120 0.249 0.000 0.294 110 V C 0.056 176.072 176.094 -0.130 0.000 1.036 110 V CA -0.630 61.555 62.300 -0.192 0.000 0.876 110 V CB 1.649 33.400 31.823 -0.119 0.000 1.012 110 V HN 0.498 nan 8.190 nan 0.000 0.432 111 T N 3.509 118.045 114.554 -0.030 0.000 2.905 111 T HA 0.347 4.846 4.350 0.249 0.000 0.299 111 T C 1.298 176.012 174.700 0.023 0.000 1.024 111 T CA 1.514 63.658 62.100 0.073 0.000 1.151 111 T CB 0.433 69.333 68.868 0.052 0.000 0.987 111 T HN 1.635 nan 8.240 nan 0.000 0.535 112 G N 2.814 111.644 108.800 0.051 0.000 2.159 112 G HA2 -0.215 3.894 3.960 0.249 0.000 0.256 112 G HA3 -0.215 3.894 3.960 0.249 0.000 0.256 112 G C -0.112 174.754 174.900 -0.056 0.000 0.977 112 G CA -0.041 45.056 45.100 -0.006 0.000 0.652 112 G HN 0.712 nan 8.290 nan 0.000 0.531 113 Q N -0.697 119.088 119.800 -0.026 0.000 2.356 113 Q HA 0.599 5.088 4.340 0.249 0.000 0.270 113 Q C -0.665 175.365 176.000 0.049 0.000 1.058 113 Q CA -0.829 54.923 55.803 -0.085 0.000 0.802 113 Q CB 3.051 31.686 28.738 -0.172 0.000 1.303 113 Q HN 0.131 nan 8.270 nan 0.000 0.444 114 V N 2.212 122.166 119.914 0.066 0.000 2.350 114 V HA 0.142 4.411 4.120 0.249 0.000 0.276 114 V C 0.255 176.416 176.094 0.111 0.000 1.028 114 V CA 0.221 62.583 62.300 0.102 0.000 0.860 114 V CB 1.410 33.290 31.823 0.096 0.000 0.990 114 V HN 0.882 nan 8.190 nan 0.000 0.453 115 S N 3.243 119.011 115.700 0.113 0.000 2.503 115 S HA 0.199 4.818 4.470 0.249 0.000 0.215 115 S C 0.341 175.053 174.600 0.187 0.000 1.003 115 S CA 0.097 58.376 58.200 0.131 0.000 0.910 115 S CB 0.602 63.884 63.200 0.136 0.000 0.790 115 S HN 0.491 nan 8.310 nan 0.000 0.514 116 V N 2.438 122.434 119.914 0.138 0.000 2.588 116 V HA 0.572 4.841 4.120 0.249 0.000 0.304 116 V C -1.131 174.974 176.094 0.018 0.000 1.042 116 V CA -0.803 61.572 62.300 0.126 0.000 0.877 116 V CB 1.825 33.679 31.823 0.053 0.000 0.996 116 V HN 0.164 nan 8.190 nan 0.000 0.425 117 L N 6.100 127.323 121.223 0.001 0.000 2.343 117 L HA 0.736 5.225 4.340 0.249 0.000 0.278 117 L C -0.731 176.003 176.870 -0.228 0.000 0.996 117 L CA -0.075 54.699 54.840 -0.110 0.000 0.831 117 L CB 1.742 43.730 42.059 -0.119 0.000 1.232 117 L HN 0.468 nan 8.230 nan 0.000 0.413 118 V N 6.011 125.810 119.914 -0.193 0.000 2.495 118 V HA 0.587 4.856 4.120 0.249 0.000 0.298 118 V C 0.041 176.022 176.094 -0.188 0.000 1.031 118 V CA -0.490 61.676 62.300 -0.223 0.000 0.871 118 V CB 1.700 33.464 31.823 -0.098 0.000 0.988 118 V HN 0.737 nan 8.190 nan 0.000 0.432 119 M N 3.929 123.393 119.600 -0.227 0.000 2.465 119 M HA 0.619 5.248 4.480 0.249 0.000 0.316 119 M C -1.227 175.046 176.300 -0.045 0.000 1.121 119 M CA -0.193 55.035 55.300 -0.119 0.000 0.934 119 M CB 2.235 34.747 32.600 -0.148 0.000 1.692 119 M HN 0.611 nan 8.290 nan 0.000 0.444 120 C N 0.593 119.908 119.300 0.025 0.000 2.779 120 C HA 0.457 5.066 4.460 0.249 0.000 0.314 120 C C 1.416 176.468 174.990 0.103 0.000 1.231 120 C CA -0.685 58.376 59.018 0.071 0.000 1.652 120 C CB 1.431 29.189 27.740 0.029 0.000 2.198 120 C HN 1.001 nan 8.230 nan 0.000 0.483 121 H N 0.023 119.117 119.070 0.041 0.000 2.512 121 H HA 0.051 4.631 4.556 0.040 0.000 0.279 121 H C 0.485 175.837 175.328 0.040 0.000 0.999 121 H CA 1.288 57.362 56.048 0.043 0.000 1.283 121 H CB -0.261 29.528 29.762 0.044 0.000 1.421 121 H HN 0.680 nan 8.280 nan 0.000 0.554 122 T N -1.224 113.124 114.554 -0.344 0.000 2.893 122 T HA 0.358 4.857 4.350 0.249 0.000 0.291 122 T C 1.165 175.769 174.700 -0.160 0.000 1.028 122 T CA -0.937 61.027 62.100 -0.227 0.000 0.995 122 T CB 2.945 71.637 68.868 -0.293 0.000 1.051 122 T HN 0.426 nan 8.240 nan 0.000 0.470 123 R N 1.292 121.696 120.500 -0.160 0.000 2.193 123 R HA -0.075 4.414 4.340 0.249 0.000 0.229 123 R C 0.963 177.075 176.300 -0.314 0.000 1.110 123 R CA 1.431 57.358 56.100 -0.288 0.000 0.988 123 R CB -0.542 29.413 30.300 -0.576 0.000 0.871 123 R HN 0.662 nan 8.270 nan 0.000 0.458 124 E N 1.205 121.268 120.200 -0.229 0.000 2.150 124 E HA -0.131 4.368 4.350 0.249 0.000 0.193 124 E C 1.721 178.296 176.600 -0.041 0.000 0.985 124 E CA 0.810 57.124 56.400 -0.144 0.000 0.814 124 E CB -0.122 29.505 29.700 -0.122 0.000 0.752 124 E HN 0.193 nan 8.360 nan 0.000 0.466 125 L N 0.381 121.558 121.223 -0.077 0.000 2.068 125 L HA 0.095 4.584 4.340 0.249 0.000 0.204 125 L C 2.070 178.959 176.870 0.033 0.000 1.076 125 L CA 1.756 56.577 54.840 -0.031 0.000 0.753 125 L CB -0.925 41.073 42.059 -0.102 0.000 0.910 125 L HN 0.102 nan 8.230 nan 0.000 0.439 126 A N -0.771 122.073 122.820 0.040 0.000 1.883 126 A HA -0.311 4.159 4.320 0.249 0.000 0.217 126 A C 2.316 179.967 177.584 0.112 0.000 1.186 126 A CA 2.060 54.156 52.037 0.098 0.000 0.624 126 A CB -1.315 17.782 19.000 0.162 0.000 0.822 126 A HN 0.524 nan 8.150 nan 0.000 0.444 127 F N 0.302 120.264 119.950 0.020 0.000 2.126 127 F HA -0.229 4.442 4.527 0.240 0.000 0.299 127 F C 2.517 178.329 175.800 0.019 0.000 1.096 127 F CA 2.265 60.291 58.000 0.043 0.000 1.255 127 F CB -0.080 38.902 39.000 -0.029 0.000 0.997 127 F HN 0.207 nan 8.300 nan 0.000 0.479 128 Q N 0.266 120.084 119.800 0.031 0.000 2.123 128 Q HA -0.078 4.411 4.340 0.249 0.000 0.199 128 Q C 2.464 178.412 176.000 -0.087 0.000 0.966 128 Q CA 1.571 57.350 55.803 -0.039 0.000 0.845 128 Q CB -0.297 28.467 28.738 0.044 0.000 0.907 128 Q HN 0.527 nan 8.270 nan 0.000 0.439 129 I N 0.067 120.632 120.570 -0.009 0.000 2.394 129 I HA -0.202 4.117 4.170 0.249 0.000 0.251 129 I C 2.444 178.611 176.117 0.083 0.000 1.136 129 I CA 0.785 62.119 61.300 0.056 0.000 1.425 129 I CB -0.244 37.879 38.000 0.205 0.000 1.079 129 I HN 0.087 nan 8.210 nan 0.000 0.425 130 S N 0.807 116.489 115.700 -0.029 0.000 2.402 130 S HA -0.137 4.482 4.470 0.249 0.000 0.229 130 S C 2.061 176.567 174.600 -0.157 0.000 1.021 130 S CA 1.198 59.348 58.200 -0.084 0.000 0.974 130 S CB 0.004 63.066 63.200 -0.230 0.000 0.800 130 S HN 0.260 nan 8.310 nan 0.000 0.484 131 K N 0.882 121.111 120.400 -0.285 0.000 2.167 131 K HA 0.113 4.582 4.320 0.249 0.000 0.203 131 K C 2.092 178.568 176.600 -0.207 0.000 1.052 131 K CA 0.601 56.720 56.287 -0.282 0.000 0.956 131 K CB -0.328 31.975 32.500 -0.329 0.000 0.735 131 K HN 0.428 nan 8.250 nan 0.000 0.451 132 E N 0.296 120.393 120.200 -0.172 0.000 2.051 132 E HA -0.156 4.343 4.350 0.249 0.000 0.192 132 E C 2.099 178.602 176.600 -0.160 0.000 0.991 132 E CA 1.177 57.447 56.400 -0.216 0.000 0.799 132 E CB -0.316 29.273 29.700 -0.186 0.000 0.748 132 E HN 0.365 nan 8.360 nan 0.000 0.449 133 Y N 1.541 121.806 120.300 -0.058 0.000 2.224 133 Y HA -0.186 4.504 4.550 0.233 0.000 0.289 133 Y C 2.429 178.290 175.900 -0.064 0.000 1.146 133 Y CA 1.505 59.600 58.100 -0.009 0.000 1.182 133 Y CB 0.026 38.472 38.460 -0.024 0.000 0.983 133 Y HN 0.140 nan 8.280 nan 0.000 0.524 134 E N -0.268 119.939 120.200 0.013 0.000 2.051 134 E HA -0.229 4.271 4.350 0.249 0.000 0.192 134 E C 2.231 178.738 176.600 -0.156 0.000 0.991 134 E CA 1.203 57.555 56.400 -0.079 0.000 0.799 134 E CB -0.167 29.454 29.700 -0.131 0.000 0.748 134 E HN 0.423 nan 8.360 nan 0.000 0.449 135 R N -0.303 120.039 120.500 -0.263 0.000 2.120 135 R HA -0.101 4.388 4.340 0.249 0.000 0.234 135 R C 1.797 177.839 176.300 -0.431 0.000 1.123 135 R CA 1.010 56.861 56.100 -0.416 0.000 0.975 135 R CB -0.134 29.812 30.300 -0.590 0.000 0.866 135 R HN 0.161 nan 8.270 nan 0.000 0.446 136 F N -0.157 119.664 119.950 -0.215 0.000 2.743 136 F HA 0.023 4.695 4.527 0.241 0.000 0.297 136 F C 2.137 177.857 175.800 -0.132 0.000 1.131 136 F CA 0.541 58.419 58.000 -0.204 0.000 1.426 136 F CB 0.164 39.030 39.000 -0.224 0.000 1.116 136 F HN -0.039 nan 8.300 nan 0.000 0.583 137 S N -1.001 114.732 115.700 0.055 0.000 2.556 137 S HA 0.021 4.640 4.470 0.249 0.000 0.216 137 S C 1.829 176.393 174.600 -0.061 0.000 0.970 137 S CA -0.277 57.946 58.200 0.037 0.000 0.912 137 S CB -0.339 62.901 63.200 0.067 0.000 0.790 137 S HN 0.325 nan 8.310 nan 0.000 0.504 138 K N 1.039 121.321 120.400 -0.198 0.000 2.189 138 K HA -0.191 4.278 4.320 0.249 0.000 0.207 138 K C 0.304 176.641 176.600 -0.438 0.000 1.046 138 K CA 1.642 57.689 56.287 -0.401 0.000 0.928 138 K CB -0.265 31.838 32.500 -0.661 0.000 0.720 138 K HN 0.676 nan 8.250 nan 0.000 0.458 139 Y N -0.798 119.500 120.300 -0.003 0.000 2.658 139 Y HA 0.256 4.956 4.550 0.250 0.000 0.276 139 Y C 0.004 175.910 175.900 0.010 0.000 1.167 139 Y CA -0.646 57.454 58.100 -0.000 0.000 1.230 139 Y CB 0.617 39.075 38.460 -0.003 0.000 1.144 139 Y HN -0.092 nan 8.280 nan 0.000 0.529 140 M N 0.435 120.097 119.600 0.104 0.000 2.693 140 M HA 0.274 4.903 4.480 0.249 0.000 0.224 140 M C -2.308 174.026 176.300 0.056 0.000 1.149 140 M CA -1.436 53.916 55.300 0.086 0.000 0.622 140 M CB 1.030 33.681 32.600 0.084 0.000 1.443 140 M HN -0.104 nan 8.290 nan 0.000 0.431 141 P HA -0.169 nan 4.420 nan 0.000 0.221 141 P C 0.952 178.273 177.300 0.035 0.000 1.145 141 P CA 1.267 64.384 63.100 0.028 0.000 0.795 141 P CB -0.087 31.632 31.700 0.031 0.000 0.775 142 N N -0.689 118.048 118.700 0.061 0.000 2.459 142 N HA -0.044 4.845 4.740 0.249 0.000 0.181 142 N C 0.145 175.748 175.510 0.155 0.000 1.046 142 N CA 0.549 53.655 53.050 0.093 0.000 0.904 142 N CB -0.712 37.830 38.487 0.091 0.000 0.964 142 N HN 0.007 nan 8.380 nan 0.000 0.444 143 V N 1.414 121.401 119.914 0.122 0.000 2.461 143 V HA 0.202 4.471 4.120 0.249 0.000 0.275 143 V C 0.283 176.369 176.094 -0.013 0.000 1.047 143 V CA -0.467 61.929 62.300 0.161 0.000 0.955 143 V CB 0.795 32.696 31.823 0.129 0.000 0.988 143 V HN 0.139 nan 8.190 nan 0.000 0.471 144 K N 3.487 123.766 120.400 -0.201 0.000 2.203 144 K HA 0.855 5.324 4.320 0.249 0.000 0.251 144 K C -1.226 175.233 176.600 -0.235 0.000 0.944 144 K CA -0.696 55.425 56.287 -0.278 0.000 0.829 144 K CB 2.444 34.676 32.500 -0.446 0.000 1.125 144 K HN 0.437 nan 8.250 nan 0.000 0.430 145 V N 0.311 120.106 119.914 -0.198 0.000 3.102 145 V HA 0.895 5.164 4.120 0.249 0.000 0.312 145 V C -1.141 174.808 176.094 -0.242 0.000 1.135 145 V CA -0.961 61.205 62.300 -0.222 0.000 1.022 145 V CB 1.914 33.622 31.823 -0.192 0.000 1.056 145 V HN 0.962 nan 8.190 nan 0.000 0.436 146 A N 1.207 123.831 122.820 -0.326 0.000 2.594 146 A HA 0.831 5.300 4.320 0.249 0.000 0.296 146 A C -1.354 175.824 177.584 -0.677 0.000 1.056 146 A CA -0.472 51.280 52.037 -0.475 0.000 0.693 146 A CB 1.714 20.402 19.000 -0.519 0.000 1.278 146 A HN 1.454 nan 8.150 nan 0.000 0.408 147 V N -0.874 118.633 119.914 -0.678 0.000 2.715 147 V HA 0.900 5.170 4.120 0.249 0.000 0.310 147 V C -0.773 174.880 176.094 -0.735 0.000 1.054 147 V CA -0.828 61.161 62.300 -0.517 0.000 0.928 147 V CB 1.212 32.999 31.823 -0.061 0.000 1.007 147 V HN 0.745 nan 8.190 nan 0.000 0.437 148 F N 4.065 123.958 119.950 -0.094 0.000 2.562 148 F HA 0.824 5.499 4.527 0.246 0.000 0.319 148 F C -0.588 175.161 175.800 -0.085 0.000 1.154 148 F CA -0.646 57.225 58.000 -0.216 0.000 0.931 148 F CB 1.973 40.907 39.000 -0.109 0.000 1.198 148 F HN 0.678 nan 8.300 nan 0.000 0.444 149 F N -0.011 120.064 119.950 0.210 0.000 2.662 149 F HA 0.906 5.579 4.527 0.244 0.000 0.312 149 F C -0.057 175.802 175.800 0.097 0.000 1.113 149 F CA -1.987 56.089 58.000 0.127 0.000 0.951 149 F CB 0.335 39.392 39.000 0.095 0.000 1.344 149 F HN 0.537 nan 8.300 nan 0.000 0.462 150 G N -0.538 108.477 108.800 0.357 0.000 2.606 150 G HA2 0.469 4.578 3.960 0.249 0.000 0.252 150 G HA3 0.469 4.578 3.960 0.249 0.000 0.252 150 G C 0.702 175.779 174.900 0.295 0.000 1.206 150 G CA -0.141 45.098 45.100 0.231 0.000 0.861 150 G HN 2.053 nan 8.290 nan 0.000 0.561 151 G N -0.887 108.024 108.800 0.184 0.000 2.218 151 G HA2 -0.195 3.914 3.960 0.249 0.000 0.216 151 G HA3 -0.195 3.914 3.960 0.249 0.000 0.216 151 G C 0.165 175.157 174.900 0.153 0.000 0.994 151 G CA 0.261 45.462 45.100 0.167 0.000 0.637 151 G HN 0.717 nan 8.290 nan 0.000 0.505 152 L N 0.781 122.085 121.223 0.136 0.000 2.279 152 L HA 0.760 5.249 4.340 0.249 0.000 0.262 152 L C 0.849 177.734 176.870 0.024 0.000 1.019 152 L CA -0.774 54.105 54.840 0.064 0.000 0.823 152 L CB 2.001 44.060 42.059 0.000 0.000 1.358 152 L HN 0.184 nan 8.230 nan 0.000 0.432 153 S N 0.685 116.388 115.700 0.006 0.000 2.562 153 S HA 0.096 4.715 4.470 0.249 0.000 0.281 153 S C 0.885 175.466 174.600 -0.031 0.000 1.333 153 S CA -0.161 58.035 58.200 -0.007 0.000 1.052 153 S CB 0.417 63.613 63.200 -0.008 0.000 0.884 153 S HN 0.567 nan 8.310 nan 0.000 0.506 154 I N 3.949 124.497 120.570 -0.037 0.000 3.111 154 I HA 0.018 4.338 4.170 0.249 0.000 0.272 154 I C 1.433 177.498 176.117 -0.087 0.000 1.268 154 I CA 0.613 61.870 61.300 -0.071 0.000 1.467 154 I CB -0.064 37.899 38.000 -0.061 0.000 1.087 154 I HN 0.575 nan 8.210 nan 0.000 0.467 155 K N 0.972 121.337 120.400 -0.057 0.000 2.296 155 K HA -0.059 4.410 4.320 0.249 0.000 0.200 155 K C 1.714 178.283 176.600 -0.052 0.000 1.048 155 K CA 0.748 57.004 56.287 -0.053 0.000 0.966 155 K CB -0.071 32.410 32.500 -0.033 0.000 0.754 155 K HN 0.420 nan 8.250 nan 0.000 0.466 156 K N 0.770 121.143 120.400 -0.046 0.000 2.167 156 K HA -0.052 4.418 4.320 0.249 0.000 0.203 156 K C 1.398 177.983 176.600 -0.025 0.000 1.052 156 K CA 0.888 57.160 56.287 -0.025 0.000 0.956 156 K CB 0.097 32.589 32.500 -0.012 0.000 0.735 156 K HN 0.051 nan 8.250 nan 0.000 0.451 157 D N 1.592 121.940 120.400 -0.087 0.000 2.097 157 D HA -0.151 4.638 4.640 0.249 0.000 0.195 157 D C 1.673 177.813 176.300 -0.267 0.000 0.989 157 D CA 1.238 55.107 54.000 -0.218 0.000 0.827 157 D CB -0.111 40.345 40.800 -0.573 0.000 0.966 157 D HN 0.300 nan 8.370 nan 0.000 0.456 158 E N 0.754 120.823 120.200 -0.218 0.000 2.204 158 E HA -0.165 4.334 4.350 0.249 0.000 0.195 158 E C 1.949 178.500 176.600 -0.081 0.000 0.990 158 E CA 0.691 56.996 56.400 -0.158 0.000 0.821 158 E CB -0.057 29.572 29.700 -0.119 0.000 0.750 158 E HN 0.440 nan 8.360 nan 0.000 0.477 159 E N 0.409 120.578 120.200 -0.051 0.000 2.072 159 E HA -0.143 4.357 4.350 0.249 0.000 0.191 159 E C 2.226 178.827 176.600 0.002 0.000 0.985 159 E CA 1.109 57.497 56.400 -0.020 0.000 0.801 159 E CB 0.077 29.771 29.700 -0.011 0.000 0.750 159 E HN 0.064 nan 8.360 nan 0.000 0.452 160 V N 1.549 121.483 119.914 0.033 0.000 2.295 160 V HA -0.252 4.017 4.120 0.249 0.000 0.246 160 V C 2.326 178.460 176.094 0.067 0.000 1.049 160 V CA 1.465 63.811 62.300 0.076 0.000 1.024 160 V CB -0.482 31.460 31.823 0.198 0.000 0.648 160 V HN 0.266 nan 8.190 nan 0.000 0.447 161 L N -0.391 120.862 121.223 0.050 0.000 2.131 161 L HA -0.199 4.290 4.340 0.249 0.000 0.210 161 L C 2.570 179.441 176.870 0.002 0.000 1.092 161 L CA 1.762 56.617 54.840 0.025 0.000 0.759 161 L CB -0.486 41.539 42.059 -0.056 0.000 0.903 161 L HN 0.319 nan 8.230 nan 0.000 0.435 162 K N 0.284 120.677 120.400 -0.011 0.000 2.128 162 K HA -0.075 4.394 4.320 0.249 0.000 0.202 162 K C 2.065 178.661 176.600 -0.006 0.000 1.050 162 K CA 0.709 56.989 56.287 -0.012 0.000 0.966 162 K CB 0.263 32.752 32.500 -0.019 0.000 0.759 162 K HN 0.163 nan 8.250 nan 0.000 0.454 163 K N 0.740 121.138 120.400 -0.003 0.000 2.167 163 K HA -0.032 4.437 4.320 0.249 0.000 0.203 163 K C 0.154 176.751 176.600 -0.005 0.000 1.052 163 K CA 1.055 57.339 56.287 -0.004 0.000 0.956 163 K CB 0.091 32.589 32.500 -0.003 0.000 0.735 163 K HN 0.218 nan 8.250 nan 0.000 0.451 164 N N 0.183 118.880 118.700 -0.005 0.000 2.824 164 N HA -0.002 4.887 4.740 0.249 0.000 0.224 164 N C -1.171 174.326 175.510 -0.023 0.000 1.418 164 N CA -0.498 52.541 53.050 -0.018 0.000 0.743 164 N CB -0.252 38.217 38.487 -0.030 0.000 1.395 164 N HN -0.030 nan 8.380 nan 0.000 0.548 165 C N 3.296 122.591 119.300 -0.009 0.000 2.523 165 C HA 0.183 4.792 4.460 0.249 0.000 0.406 165 C C -1.582 173.376 174.990 -0.052 0.000 1.449 165 C CA -0.185 58.835 59.018 0.004 0.000 1.588 165 C CB -0.427 27.325 27.740 0.020 0.000 2.514 165 C HN 0.573 nan 8.230 nan 0.000 0.606 166 P HA 0.297 nan 4.420 nan 0.000 0.281 166 P C -0.259 176.987 177.300 -0.090 0.000 1.281 166 P CA -0.159 62.826 63.100 -0.191 0.000 0.811 166 P CB 0.765 32.377 31.700 -0.147 0.000 1.154 167 H N -1.181 117.861 119.070 -0.047 0.000 2.582 167 H HA 0.343 5.047 4.556 0.247 0.000 0.269 167 H C 0.404 175.693 175.328 -0.064 0.000 0.962 167 H CA 0.025 56.051 56.048 -0.037 0.000 1.230 167 H CB 0.324 30.070 29.762 -0.027 0.000 1.445 167 H HN 0.147 nan 8.280 nan 0.000 0.528 168 I N 1.651 122.190 120.570 -0.052 0.000 2.498 168 I HA 0.307 4.626 4.170 0.249 0.000 0.290 168 I C -1.027 174.961 176.117 -0.215 0.000 1.032 168 I CA -0.954 60.230 61.300 -0.194 0.000 1.073 168 I CB 2.894 40.635 38.000 -0.431 0.000 1.251 168 I HN -0.173 nan 8.210 nan 0.000 0.426 169 V N 6.669 126.481 119.914 -0.171 0.000 2.540 169 V HA 0.523 4.792 4.120 0.249 0.000 0.302 169 V C -0.198 175.802 176.094 -0.157 0.000 1.035 169 V CA -0.642 61.569 62.300 -0.149 0.000 0.873 169 V CB 2.387 34.222 31.823 0.019 0.000 0.992 169 V HN 0.439 nan 8.190 nan 0.000 0.428 170 V N 3.115 122.916 119.914 -0.189 0.000 2.769 170 V HA 1.064 5.334 4.120 0.249 0.000 0.312 170 V C 0.461 176.532 176.094 -0.039 0.000 1.061 170 V CA 0.267 62.510 62.300 -0.094 0.000 0.931 170 V CB 1.686 33.474 31.823 -0.058 0.000 1.010 170 V HN 1.207 nan 8.190 nan 0.000 0.433 171 G N 1.722 110.548 108.800 0.045 0.000 2.324 171 G HA2 0.465 4.574 3.960 0.249 0.000 0.293 171 G HA3 0.465 4.574 3.960 0.249 0.000 0.293 171 G C -0.638 174.339 174.900 0.128 0.000 1.297 171 G CA -0.037 45.147 45.100 0.140 0.000 0.853 171 G HN 0.906 nan 8.290 nan 0.000 0.535 172 T N -0.718 113.942 114.554 0.177 0.000 2.909 172 T HA 0.585 5.084 4.350 0.249 0.000 0.289 172 T C -1.530 173.240 174.700 0.117 0.000 1.005 172 T CA -1.195 60.989 62.100 0.139 0.000 1.084 172 T CB 2.051 71.017 68.868 0.162 0.000 0.975 172 T HN 0.160 nan 8.240 nan 0.000 0.509 173 P HA -0.084 nan 4.420 nan 0.000 0.216 173 P C 1.792 179.152 177.300 0.100 0.000 1.154 173 P CA 1.452 64.612 63.100 0.098 0.000 0.865 173 P CB -0.305 31.458 31.700 0.105 0.000 0.789 174 G N -0.761 108.098 108.800 0.098 0.000 2.403 174 G HA2 -0.228 3.881 3.960 0.249 0.000 0.216 174 G HA3 -0.228 3.881 3.960 0.249 0.000 0.216 174 G C 1.812 176.758 174.900 0.075 0.000 1.154 174 G CA 0.525 45.676 45.100 0.085 0.000 0.784 174 G HN 0.156 nan 8.290 nan 0.000 0.538 175 R N 0.503 121.057 120.500 0.090 0.000 2.073 175 R HA 0.081 4.571 4.340 0.249 0.000 0.229 175 R C 2.413 178.740 176.300 0.045 0.000 1.120 175 R CA 0.741 56.882 56.100 0.069 0.000 0.967 175 R CB -0.709 29.656 30.300 0.108 0.000 0.862 175 R HN 0.258 nan 8.270 nan 0.000 0.436 176 I N 0.911 121.530 120.570 0.082 0.000 2.127 176 I HA -0.261 4.058 4.170 0.249 0.000 0.241 176 I C 2.168 178.314 176.117 0.048 0.000 1.075 176 I CA 1.085 62.430 61.300 0.075 0.000 1.334 176 I CB -1.205 36.851 38.000 0.094 0.000 1.040 176 I HN 0.231 nan 8.210 nan 0.000 0.405 177 L N 1.210 122.471 121.223 0.063 0.000 2.013 177 L HA -0.211 4.279 4.340 0.249 0.000 0.212 177 L C 2.615 179.503 176.870 0.031 0.000 1.073 177 L CA 2.331 57.206 54.840 0.060 0.000 0.753 177 L CB -0.844 41.258 42.059 0.071 0.000 0.890 177 L HN 0.240 nan 8.230 nan 0.000 0.432 178 A N -0.789 122.042 122.820 0.017 0.000 1.858 178 A HA -0.193 4.276 4.320 0.249 0.000 0.216 178 A C 2.247 179.811 177.584 -0.033 0.000 1.190 178 A CA 2.066 54.100 52.037 -0.005 0.000 0.617 178 A CB -0.949 18.045 19.000 -0.010 0.000 0.827 178 A HN 0.482 nan 8.150 nan 0.000 0.443 179 L N -0.699 120.486 121.223 -0.064 0.000 2.046 179 L HA -0.205 4.284 4.340 0.249 0.000 0.208 179 L C 3.093 179.928 176.870 -0.058 0.000 1.077 179 L CA 1.137 55.913 54.840 -0.107 0.000 0.747 179 L CB -0.591 41.344 42.059 -0.206 0.000 0.896 179 L HN 0.435 nan 8.230 nan 0.000 0.432 180 A N 0.240 123.047 122.820 -0.021 0.000 1.902 180 A HA -0.208 4.261 4.320 0.249 0.000 0.217 180 A C 2.407 179.991 177.584 0.001 0.000 1.181 180 A CA 1.664 53.703 52.037 0.003 0.000 0.623 180 A CB -0.462 18.557 19.000 0.031 0.000 0.818 180 A HN 0.347 nan 8.150 nan 0.000 0.443 181 R N -0.448 120.053 120.500 0.002 0.000 2.115 181 R HA -0.035 4.455 4.340 0.249 0.000 0.226 181 R C 1.824 178.119 176.300 -0.008 0.000 1.100 181 R CA 1.003 57.104 56.100 0.003 0.000 0.980 181 R CB -0.312 29.994 30.300 0.010 0.000 0.875 181 R HN 0.504 nan 8.270 nan 0.000 0.445 182 N N 0.711 119.398 118.700 -0.021 0.000 2.104 182 N HA -0.167 4.722 4.740 0.249 0.000 0.190 182 N C 0.437 175.932 175.510 -0.024 0.000 1.024 182 N CA 1.164 54.196 53.050 -0.029 0.000 0.853 182 N CB 0.138 38.594 38.487 -0.051 0.000 1.008 182 N HN 0.063 nan 8.380 nan 0.000 0.424 183 K N -2.125 118.261 120.400 -0.024 0.000 3.436 183 K HA -0.064 4.405 4.320 0.249 0.000 0.260 183 K C 1.030 177.616 176.600 -0.024 0.000 1.281 183 K CA 0.564 56.841 56.287 -0.016 0.000 0.925 183 K CB -1.820 30.674 32.500 -0.010 0.000 1.495 183 K HN 0.105 nan 8.250 nan 0.000 0.528 184 S N 0.360 116.032 115.700 -0.046 0.000 2.402 184 S HA -0.063 4.557 4.470 0.249 0.000 0.229 184 S C 0.873 175.439 174.600 -0.056 0.000 1.021 184 S CA 0.615 58.777 58.200 -0.064 0.000 0.974 184 S CB 0.078 63.211 63.200 -0.111 0.000 0.800 184 S HN 0.298 nan 8.310 nan 0.000 0.484 185 L N 3.051 124.243 121.223 -0.051 0.000 2.280 185 L HA 0.548 5.037 4.340 0.249 0.000 0.287 185 L C -0.770 176.111 176.870 0.019 0.000 1.023 185 L CA -0.645 54.184 54.840 -0.018 0.000 0.819 185 L CB 0.855 42.895 42.059 -0.032 0.000 1.212 185 L HN -0.102 nan 8.230 nan 0.000 0.420 186 N N 5.097 123.826 118.700 0.047 0.000 2.457 186 N HA 0.265 5.155 4.740 0.249 0.000 0.250 186 N C -0.097 175.478 175.510 0.109 0.000 0.982 186 N CA -0.221 52.877 53.050 0.080 0.000 0.941 186 N CB 0.679 39.235 38.487 0.115 0.000 1.120 186 N HN 0.768 nan 8.380 nan 0.000 0.505 187 L N 2.497 123.759 121.223 0.066 0.000 2.653 187 L HA 0.247 4.736 4.340 0.249 0.000 0.231 187 L C 1.222 178.082 176.870 -0.016 0.000 1.153 187 L CA -0.026 54.845 54.840 0.052 0.000 0.933 187 L CB 0.028 42.116 42.059 0.048 0.000 1.175 187 L HN 0.286 nan 8.230 nan 0.000 0.473 188 K N -0.197 120.164 120.400 -0.065 0.000 2.522 188 K HA 0.046 4.516 4.320 0.249 0.000 0.194 188 K C 0.328 176.606 176.600 -0.537 0.000 1.026 188 K CA 0.501 56.616 56.287 -0.286 0.000 1.119 188 K CB -0.106 32.195 32.500 -0.331 0.000 0.856 188 K HN 0.428 nan 8.250 nan 0.000 0.513 189 H N -1.059 117.992 119.070 -0.031 0.000 3.078 189 H HA 0.226 4.931 4.556 0.247 0.000 0.263 189 H C 0.003 175.316 175.328 -0.025 0.000 1.177 189 H CA -0.504 55.528 56.048 -0.027 0.000 1.128 189 H CB 0.771 30.526 29.762 -0.011 0.000 1.623 189 H HN -0.091 nan 8.280 nan 0.000 0.592 190 I N 1.744 122.340 120.570 0.043 0.000 2.618 190 I HA -0.039 4.281 4.170 0.249 0.000 0.284 190 I C 0.875 176.969 176.117 -0.038 0.000 1.146 190 I CA 0.819 62.144 61.300 0.041 0.000 1.425 190 I CB 1.011 39.060 38.000 0.081 0.000 1.383 190 I HN 0.366 nan 8.210 nan 0.000 0.562 191 K N 4.472 124.805 120.400 -0.112 0.000 2.425 191 K HA 0.167 4.637 4.320 0.249 0.000 0.201 191 K C -0.483 175.788 176.600 -0.549 0.000 1.128 191 K CA 0.063 56.144 56.287 -0.344 0.000 1.000 191 K CB 0.488 32.712 32.500 -0.460 0.000 0.961 191 K HN 0.591 nan 8.250 nan 0.000 0.555 192 H N -0.500 118.638 119.070 0.113 0.000 2.906 192 H HA 0.270 4.973 4.556 0.245 0.000 0.324 192 H C -1.812 173.617 175.328 0.168 0.000 0.973 192 H CA -0.597 55.535 56.048 0.139 0.000 1.321 192 H CB 1.077 30.909 29.762 0.116 0.000 1.535 192 H HN -0.064 nan 8.280 nan 0.000 0.518 193 F N 4.204 124.225 119.950 0.119 0.000 2.403 193 F HA 0.532 5.221 4.527 0.271 0.000 0.355 193 F C -1.308 174.532 175.800 0.066 0.000 1.119 193 F CA -0.816 57.230 58.000 0.078 0.000 1.007 193 F CB 0.369 39.420 39.000 0.084 0.000 1.194 193 F HN 0.385 nan 8.300 nan 0.000 0.443 194 I N 6.505 126.997 120.570 -0.130 0.000 2.465 194 I HA 0.375 4.694 4.170 0.249 0.000 0.291 194 I C -1.072 174.878 176.117 -0.278 0.000 1.014 194 I CA -0.399 60.820 61.300 -0.136 0.000 1.093 194 I CB 1.963 39.765 38.000 -0.329 0.000 1.267 194 I HN 0.415 nan 8.210 nan 0.000 0.431 195 L N 4.985 126.137 121.223 -0.118 0.000 2.305 195 L HA 0.515 5.004 4.340 0.249 0.000 0.284 195 L C -0.913 175.961 176.870 0.005 0.000 1.013 195 L CA -0.622 54.153 54.840 -0.108 0.000 0.819 195 L CB 1.622 43.629 42.059 -0.088 0.000 1.227 195 L HN 0.485 nan 8.230 nan 0.000 0.417 196 D N 2.796 123.188 120.400 -0.013 0.000 2.163 196 D HA 0.182 4.971 4.640 0.249 0.000 0.248 196 D C 0.051 176.461 176.300 0.184 0.000 1.035 196 D CA 0.086 54.160 54.000 0.123 0.000 0.872 196 D CB 1.059 41.925 40.800 0.109 0.000 1.183 196 D HN 0.384 nan 8.370 nan 0.000 0.445 197 E N 1.945 122.277 120.200 0.219 0.000 2.360 197 E HA -0.227 4.272 4.350 0.249 0.000 0.238 197 E C 1.235 177.868 176.600 0.054 0.000 1.186 197 E CA 0.301 56.795 56.400 0.156 0.000 0.719 197 E CB -1.980 27.863 29.700 0.240 0.000 1.236 197 E HN 0.549 nan 8.360 nan 0.000 0.386 198 C N -0.229 119.113 119.300 0.070 0.000 2.396 198 C HA -0.276 4.334 4.460 0.249 0.000 0.277 198 C C 2.211 177.201 174.990 -0.001 0.000 1.231 198 C CA 1.273 60.306 59.018 0.026 0.000 1.775 198 C CB -1.003 26.751 27.740 0.023 0.000 2.036 198 C HN 0.701 nan 8.230 nan 0.000 0.484 199 D N 1.783 122.182 120.400 -0.000 0.000 2.120 199 D HA -0.200 4.589 4.640 0.249 0.000 0.191 199 D C 1.785 178.044 176.300 -0.068 0.000 0.994 199 D CA 1.512 55.503 54.000 -0.015 0.000 0.838 199 D CB -0.724 40.075 40.800 -0.003 0.000 0.976 199 D HN 0.463 nan 8.370 nan 0.000 0.447 200 K N -0.273 120.029 120.400 -0.164 0.000 2.034 200 K HA -0.213 4.256 4.320 0.249 0.000 0.214 200 K C 2.345 178.795 176.600 -0.250 0.000 1.051 200 K CA 1.640 57.740 56.287 -0.312 0.000 0.931 200 K CB -0.420 31.631 32.500 -0.748 0.000 0.715 200 K HN 0.237 nan 8.250 nan 0.000 0.446 201 M N 0.980 120.453 119.600 -0.211 0.000 2.080 201 M HA -0.184 4.446 4.480 0.249 0.000 0.260 201 M C 1.849 178.163 176.300 0.022 0.000 1.068 201 M CA 1.667 56.958 55.300 -0.016 0.000 1.109 201 M CB 0.002 32.634 32.600 0.053 0.000 1.342 201 M HN 0.086 nan 8.290 nan 0.000 0.405 202 L N -0.707 120.527 121.223 0.019 0.000 2.418 202 L HA -0.035 4.454 4.340 0.249 0.000 0.218 202 L C 1.370 178.263 176.870 0.038 0.000 1.125 202 L CA 0.559 55.432 54.840 0.054 0.000 0.835 202 L CB -0.371 41.733 42.059 0.075 0.000 0.953 202 L HN 0.271 nan 8.230 nan 0.000 0.454 203 E N 0.378 120.584 120.200 0.009 0.000 2.365 203 E HA -0.011 4.488 4.350 0.249 0.000 0.188 203 E C 0.245 176.854 176.600 0.015 0.000 1.102 203 E CA -0.030 56.375 56.400 0.008 0.000 0.927 203 E CB 0.195 29.890 29.700 -0.009 0.000 1.073 203 E HN 0.306 nan 8.360 nan 0.000 0.467 204 Q N 0.982 120.799 119.800 0.029 0.000 2.490 204 Q HA 0.180 4.669 4.340 0.249 0.000 0.255 204 Q C 0.729 176.758 176.000 0.048 0.000 0.997 204 Q CA -0.223 55.603 55.803 0.038 0.000 0.709 204 Q CB 0.774 29.541 28.738 0.048 0.000 1.255 204 Q HN 0.263 nan 8.270 nan 0.000 0.486 205 L N 1.961 123.209 121.223 0.041 0.000 2.058 205 L HA -0.393 4.096 4.340 0.249 0.000 0.226 205 L C 2.123 179.024 176.870 0.050 0.000 1.089 205 L CA 2.228 57.093 54.840 0.042 0.000 0.799 205 L CB -0.651 41.428 42.059 0.033 0.000 0.900 205 L HN 0.749 nan 8.230 nan 0.000 0.442 206 D N -0.227 120.203 120.400 0.051 0.000 2.097 206 D HA -0.279 4.510 4.640 0.249 0.000 0.197 206 D C 2.196 178.539 176.300 0.070 0.000 0.984 206 D CA 1.716 55.749 54.000 0.056 0.000 0.826 206 D CB -0.358 40.473 40.800 0.051 0.000 0.973 206 D HN 0.430 nan 8.370 nan 0.000 0.460 207 M N 0.249 119.894 119.600 0.075 0.000 2.175 207 M HA -0.112 4.517 4.480 0.249 0.000 0.264 207 M C 2.610 178.972 176.300 0.105 0.000 1.063 207 M CA 1.198 56.553 55.300 0.091 0.000 1.119 207 M CB -0.030 32.626 32.600 0.093 0.000 1.377 207 M HN -0.068 nan 8.290 nan 0.000 0.415 208 R N -0.044 120.514 120.500 0.097 0.000 2.105 208 R HA -0.179 4.311 4.340 0.249 0.000 0.239 208 R C 2.307 178.686 176.300 0.131 0.000 1.135 208 R CA 1.571 57.742 56.100 0.119 0.000 0.967 208 R CB -0.324 30.032 30.300 0.093 0.000 0.861 208 R HN 0.380 nan 8.270 nan 0.000 0.442 209 R N 0.078 120.638 120.500 0.101 0.000 2.115 209 R HA -0.089 4.400 4.340 0.249 0.000 0.226 209 R C 1.046 177.417 176.300 0.117 0.000 1.100 209 R CA 1.571 57.728 56.100 0.094 0.000 0.980 209 R CB 0.021 30.363 30.300 0.068 0.000 0.875 209 R HN 0.313 nan 8.270 nan 0.000 0.445 210 D N -0.142 120.331 120.400 0.121 0.000 2.149 210 D HA -0.100 4.689 4.640 0.249 0.000 0.201 210 D C 1.882 178.294 176.300 0.186 0.000 0.972 210 D CA 0.747 54.826 54.000 0.133 0.000 0.835 210 D CB -0.041 40.828 40.800 0.114 0.000 0.966 210 D HN 0.039 nan 8.370 nan 0.000 0.476 211 V N 0.970 121.012 119.914 0.214 0.000 2.490 211 V HA -0.252 4.018 4.120 0.249 0.000 0.250 211 V C 2.411 178.771 176.094 0.444 0.000 1.061 211 V CA 1.626 64.110 62.300 0.306 0.000 1.064 211 V CB -0.364 31.614 31.823 0.259 0.000 0.670 211 V HN 0.154 nan 8.190 nan 0.000 0.461 212 Q N -0.472 119.540 119.800 0.353 0.000 2.049 212 Q HA -0.213 4.276 4.340 0.249 0.000 0.198 212 Q C 2.325 178.501 176.000 0.292 0.000 0.971 212 Q CA 1.835 57.827 55.803 0.315 0.000 0.833 212 Q CB -0.159 28.654 28.738 0.125 0.000 0.896 212 Q HN 0.747 nan 8.270 nan 0.000 0.434 213 E N 0.835 121.162 120.200 0.213 0.000 2.038 213 E HA -0.223 4.276 4.350 0.249 0.000 0.195 213 E C 1.872 178.591 176.600 0.198 0.000 1.000 213 E CA 1.204 57.706 56.400 0.169 0.000 0.803 213 E CB -0.132 29.641 29.700 0.122 0.000 0.750 213 E HN 0.305 nan 8.360 nan 0.000 0.448 214 I N 0.416 121.130 120.570 0.241 0.000 2.091 214 I HA -0.298 4.022 4.170 0.249 0.000 0.239 214 I C 2.378 178.672 176.117 0.296 0.000 1.061 214 I CA 1.542 62.999 61.300 0.262 0.000 1.317 214 I CB -0.489 37.698 38.000 0.313 0.000 1.031 214 I HN 0.234 nan 8.210 nan 0.000 0.401 215 F N 1.904 121.999 119.950 0.242 0.000 2.141 215 F HA -0.296 4.375 4.527 0.241 0.000 0.300 215 F C 2.613 178.380 175.800 -0.055 0.000 1.079 215 F CA 1.766 59.752 58.000 -0.023 0.000 1.264 215 F CB -0.238 38.788 39.000 0.045 0.000 1.011 215 F HN -0.056 nan 8.300 nan 0.000 0.487 216 R N -0.462 120.107 120.500 0.116 0.000 2.235 216 R HA -0.034 4.455 4.340 0.249 0.000 0.213 216 R C 1.830 178.070 176.300 -0.100 0.000 1.059 216 R CA 1.257 57.367 56.100 0.017 0.000 0.997 216 R CB -0.301 30.068 30.300 0.116 0.000 0.884 216 R HN 0.411 nan 8.270 nan 0.000 0.462 217 M N -0.243 119.312 119.600 -0.075 0.000 2.556 217 M HA 0.055 4.684 4.480 0.249 0.000 0.245 217 M C 0.241 176.451 176.300 -0.150 0.000 1.128 217 M CA 0.556 55.808 55.300 -0.080 0.000 1.069 217 M CB 0.456 33.051 32.600 -0.008 0.000 1.469 217 M HN -0.134 nan 8.290 nan 0.000 0.494 218 T N 1.635 116.045 114.554 -0.241 0.000 2.918 218 T HA 0.344 4.843 4.350 0.249 0.000 0.283 218 T C -2.302 172.137 174.700 -0.435 0.000 1.001 218 T CA -1.134 60.797 62.100 -0.282 0.000 1.041 218 T CB 1.199 69.900 68.868 -0.278 0.000 1.028 218 T HN -0.068 nan 8.240 nan 0.000 0.511 219 P HA 0.086 nan 4.420 nan 0.000 0.270 219 P C 0.762 177.798 177.300 -0.439 0.000 1.227 219 P CA -0.111 62.758 63.100 -0.386 0.000 0.788 219 P CB 0.441 32.001 31.700 -0.235 0.000 0.926 220 H N -0.452 118.522 119.070 -0.160 0.000 2.384 220 H HA 0.054 4.759 4.556 0.248 0.000 0.300 220 H C 0.254 175.530 175.328 -0.086 0.000 1.057 220 H CA 1.068 57.039 56.048 -0.129 0.000 1.370 220 H CB 0.063 29.782 29.762 -0.073 0.000 1.417 220 H HN 0.412 nan 8.280 nan 0.000 0.527 221 E N 2.579 122.803 120.200 0.041 0.000 1.996 221 E HA 0.170 4.669 4.350 0.249 0.000 0.280 221 E C 0.154 176.737 176.600 -0.028 0.000 1.092 221 E CA -0.024 56.385 56.400 0.015 0.000 0.862 221 E CB 0.544 30.252 29.700 0.013 0.000 1.066 221 E HN 0.557 nan 8.360 nan 0.000 0.396 222 K N 0.969 121.359 120.400 -0.017 0.000 2.615 222 K HA 0.290 4.759 4.320 0.249 0.000 0.291 222 K C -0.779 175.835 176.600 0.023 0.000 1.017 222 K CA -0.958 55.306 56.287 -0.040 0.000 0.882 222 K CB 1.248 33.703 32.500 -0.074 0.000 1.522 222 K HN 0.111 nan 8.250 nan 0.000 0.412 223 Q N 1.570 121.386 119.800 0.028 0.000 2.261 223 Q HA 0.404 4.894 4.340 0.249 0.000 0.252 223 Q C -1.349 174.770 176.000 0.199 0.000 0.915 223 Q CA -0.720 55.162 55.803 0.130 0.000 0.915 223 Q CB 1.466 30.336 28.738 0.220 0.000 1.204 223 Q HN 0.448 nan 8.270 nan 0.000 0.421 224 V N 5.412 125.452 119.914 0.210 0.000 2.709 224 V HA 0.544 4.813 4.120 0.249 0.000 0.308 224 V C -0.464 175.750 176.094 0.201 0.000 1.062 224 V CA -0.623 61.839 62.300 0.269 0.000 0.901 224 V CB 1.965 33.956 31.823 0.281 0.000 1.003 224 V HN 0.890 nan 8.190 nan 0.000 0.425 225 M N 5.507 125.229 119.600 0.204 0.000 2.433 225 M HA 0.656 5.286 4.480 0.249 0.000 0.290 225 M C -1.228 175.120 176.300 0.080 0.000 1.173 225 M CA -0.375 54.995 55.300 0.117 0.000 0.905 225 M CB 2.611 35.368 32.600 0.262 0.000 1.692 225 M HN 0.447 nan 8.290 nan 0.000 0.462 226 M N 2.272 121.783 119.600 -0.149 0.000 2.530 226 M HA 0.666 5.295 4.480 0.249 0.000 0.307 226 M C -1.693 174.383 176.300 -0.374 0.000 1.161 226 M CA -0.441 54.811 55.300 -0.080 0.000 0.903 226 M CB 2.429 34.997 32.600 -0.054 0.000 1.711 226 M HN 0.494 nan 8.290 nan 0.000 0.451 227 F N 0.070 120.059 119.950 0.064 0.000 2.547 227 F HA 0.643 5.303 4.527 0.222 0.000 0.316 227 F C -0.069 175.787 175.800 0.093 0.000 1.121 227 F CA -0.615 57.451 58.000 0.109 0.000 0.911 227 F CB 2.291 41.404 39.000 0.188 0.000 1.179 227 F HN 0.440 nan 8.300 nan 0.000 0.443 228 S N 0.332 116.154 115.700 0.204 0.000 2.564 228 S HA 0.699 5.318 4.470 0.249 0.000 0.274 228 S C 0.411 175.105 174.600 0.157 0.000 1.124 228 S CA -0.103 58.191 58.200 0.157 0.000 0.869 228 S CB 1.877 65.137 63.200 0.100 0.000 1.105 228 S HN 0.740 nan 8.310 nan 0.000 0.472 229 A N 1.447 124.347 122.820 0.133 0.000 1.970 229 A HA 0.201 4.670 4.320 0.249 0.000 0.216 229 A C 1.142 178.812 177.584 0.143 0.000 1.170 229 A CA 1.554 53.669 52.037 0.130 0.000 0.645 229 A CB -0.615 18.448 19.000 0.105 0.000 0.816 229 A HN 0.834 nan 8.150 nan 0.000 0.447 230 T N -3.729 110.893 114.554 0.113 0.000 2.905 230 T HA 0.603 5.102 4.350 0.249 0.000 0.283 230 T C 0.594 175.340 174.700 0.077 0.000 1.031 230 T CA -0.573 61.584 62.100 0.095 0.000 1.002 230 T CB 0.940 69.840 68.868 0.052 0.000 1.200 230 T HN 0.067 nan 8.240 nan 0.000 0.560 231 L N 0.301 121.538 121.223 0.023 0.000 2.592 231 L HA 0.320 4.810 4.340 0.249 0.000 0.227 231 L C 1.072 177.940 176.870 -0.004 0.000 1.127 231 L CA -0.291 54.541 54.840 -0.012 0.000 0.884 231 L CB -0.720 41.282 42.059 -0.096 0.000 1.065 231 L HN 0.990 nan 8.230 nan 0.000 0.457 232 S N 1.039 116.744 115.700 0.008 0.000 3.465 232 S HA -0.244 4.376 4.470 0.249 0.000 0.849 232 S C 0.333 174.932 174.600 -0.002 0.000 1.200 232 S CA -0.082 58.122 58.200 0.007 0.000 0.947 232 S CB -0.114 63.094 63.200 0.014 0.000 0.609 232 S HN 0.532 nan 8.310 nan 0.000 0.300 233 K N 2.095 122.495 120.400 0.001 0.000 2.686 233 K HA 0.041 4.510 4.320 0.249 0.000 0.244 233 K C -0.285 176.314 176.600 -0.002 0.000 1.262 233 K CA 0.464 56.750 56.287 -0.002 0.000 1.199 233 K CB -0.606 31.894 32.500 0.000 0.000 1.428 233 K HN 0.525 nan 8.250 nan 0.000 0.247 234 E N 0.824 121.021 120.200 -0.005 0.000 2.326 234 E HA -0.209 4.290 4.350 0.249 0.000 0.195 234 E C -0.157 176.445 176.600 0.004 0.000 1.367 234 E CA 0.353 56.751 56.400 -0.004 0.000 0.666 234 E CB -1.543 28.154 29.700 -0.006 0.000 1.147 234 E HN 0.470 nan 8.360 nan 0.000 0.384 235 I N 0.021 120.597 120.570 0.010 0.000 4.227 235 I HA 0.074 4.393 4.170 0.249 0.000 0.334 235 I C 2.141 178.277 176.117 0.032 0.000 1.341 235 I CA 0.006 61.322 61.300 0.026 0.000 1.123 235 I CB 0.107 38.128 38.000 0.033 0.000 1.097 235 I HN 0.112 nan 8.210 nan 0.000 0.399 236 R N 1.424 121.933 120.500 0.015 0.000 2.105 236 R HA -0.121 4.368 4.340 0.249 0.000 0.239 236 R C -0.542 175.761 176.300 0.005 0.000 1.135 236 R CA 1.698 57.806 56.100 0.013 0.000 0.967 236 R CB -1.626 28.673 30.300 -0.002 0.000 0.861 236 R HN 0.351 nan 8.270 nan 0.000 0.442 237 P HA -0.084 nan 4.420 nan 0.000 0.215 237 P C 1.561 178.828 177.300 -0.055 0.000 1.157 237 P CA 1.200 64.281 63.100 -0.032 0.000 0.863 237 P CB -0.100 31.581 31.700 -0.033 0.000 0.787 238 V N 0.616 120.514 119.914 -0.027 0.000 2.469 238 V HA -0.240 4.029 4.120 0.249 0.000 0.251 238 V C 3.046 179.140 176.094 -0.000 0.000 1.064 238 V CA 2.035 64.308 62.300 -0.046 0.000 1.066 238 V CB -1.714 30.159 31.823 0.083 0.000 0.667 238 V HN 0.298 nan 8.190 nan 0.000 0.461 239 C N 0.717 120.085 119.300 0.112 0.000 2.457 239 C HA -0.066 4.543 4.460 0.249 0.000 0.278 239 C C 2.850 177.888 174.990 0.079 0.000 1.309 239 C CA 1.047 60.187 59.018 0.202 0.000 1.735 239 C CB -1.007 26.804 27.740 0.118 0.000 1.992 239 C HN 0.576 nan 8.230 nan 0.000 0.493 240 R N 0.091 120.583 120.500 -0.014 0.000 2.357 240 R HA -0.027 4.463 4.340 0.249 0.000 0.202 240 R C 1.889 178.115 176.300 -0.122 0.000 1.047 240 R CA 0.841 56.914 56.100 -0.045 0.000 1.034 240 R CB -0.190 30.084 30.300 -0.043 0.000 0.875 240 R HN 0.458 nan 8.270 nan 0.000 0.473 241 K N -0.955 119.291 120.400 -0.256 0.000 2.168 241 K HA 0.086 4.555 4.320 0.249 0.000 0.201 241 K C 0.933 177.167 176.600 -0.611 0.000 1.049 241 K CA 1.109 57.110 56.287 -0.477 0.000 0.974 241 K CB 0.114 32.173 32.500 -0.734 0.000 0.792 241 K HN 0.109 nan 8.250 nan 0.000 0.463 242 F N -0.032 119.669 119.950 -0.416 0.000 2.387 242 F HA 0.248 4.944 4.527 0.282 0.000 0.294 242 F C 0.677 176.405 175.800 -0.120 0.000 1.093 242 F CA 0.190 57.830 58.000 -0.601 0.000 1.420 242 F CB -0.005 38.671 39.000 -0.541 0.000 1.086 242 F HN -0.197 nan 8.300 nan 0.000 0.531 243 M N 1.042 120.715 119.600 0.121 0.000 2.227 243 M HA 0.292 4.921 4.480 0.249 0.000 0.335 243 M C -0.822 175.517 176.300 0.065 0.000 1.053 243 M CA -0.365 55.004 55.300 0.115 0.000 0.973 243 M CB 1.696 34.360 32.600 0.106 0.000 1.623 243 M HN -0.047 nan 8.290 nan 0.000 0.434 244 Q N 2.138 121.981 119.800 0.072 0.000 2.307 244 Q HA 0.172 4.661 4.340 0.249 0.000 0.259 244 Q C -0.481 175.542 176.000 0.037 0.000 0.998 244 Q CA -0.490 55.340 55.803 0.045 0.000 0.923 244 Q CB 0.179 28.946 28.738 0.049 0.000 1.196 244 Q HN 0.730 nan 8.270 nan 0.000 0.416 245 D N 1.373 121.787 120.400 0.023 0.000 2.982 245 D HA -0.182 4.607 4.640 0.249 0.000 0.207 245 D C -2.274 174.042 176.300 0.026 0.000 1.258 245 D CA -0.005 54.007 54.000 0.020 0.000 0.758 245 D CB -0.791 40.018 40.800 0.015 0.000 0.886 245 D HN 0.279 nan 8.370 nan 0.000 0.389 246 P HA 0.167 nan 4.420 nan 0.000 0.278 246 P C -0.369 176.942 177.300 0.019 0.000 1.266 246 P CA -0.945 62.173 63.100 0.030 0.000 0.807 246 P CB 0.991 32.711 31.700 0.033 0.000 1.094 247 M N 1.074 120.682 119.600 0.014 0.000 2.061 247 M HA 0.211 4.841 4.480 0.249 0.000 0.346 247 M C -0.125 176.177 176.300 0.003 0.000 1.112 247 M CA -0.280 55.027 55.300 0.011 0.000 1.021 247 M CB 0.480 33.088 32.600 0.013 0.000 1.530 247 M HN 0.221 nan 8.290 nan 0.000 0.437 248 E N 5.727 125.934 120.200 0.012 0.000 2.316 248 E HA 0.392 4.891 4.350 0.249 0.000 0.275 248 E C -0.992 175.631 176.600 0.037 0.000 1.029 248 E CA -0.005 56.406 56.400 0.018 0.000 0.871 248 E CB 1.381 31.095 29.700 0.022 0.000 1.022 248 E HN 0.672 nan 8.360 nan 0.000 0.418 249 I N 3.092 123.692 120.570 0.050 0.000 2.569 249 I HA 0.341 4.660 4.170 0.249 0.000 0.290 249 I C -1.203 175.006 176.117 0.153 0.000 1.088 249 I CA -0.868 60.476 61.300 0.072 0.000 1.047 249 I CB 1.467 39.480 38.000 0.022 0.000 1.237 249 I HN 0.435 nan 8.210 nan 0.000 0.421 250 F N 6.977 126.927 119.950 0.000 0.000 2.536 250 F HA 0.601 5.273 4.527 0.242 0.000 0.322 250 F C -1.180 174.629 175.800 0.015 0.000 1.144 250 F CA -0.648 57.357 58.000 0.008 0.000 0.924 250 F CB 1.491 40.495 39.000 0.007 0.000 1.181 250 F HN 0.018 nan 8.300 nan 0.000 0.438 251 V N 5.840 125.288 119.914 -0.778 0.000 2.347 251 V HA 0.255 4.524 4.120 0.249 0.000 0.280 251 V C -0.109 175.469 176.094 -0.861 0.000 1.021 251 V CA -0.886 61.074 62.300 -0.568 0.000 0.847 251 V CB 1.077 32.729 31.823 -0.285 0.000 0.990 251 V HN 0.623 nan 8.190 nan 0.000 0.444 252 D N 3.077 123.178 120.400 -0.499 0.000 2.378 252 D HA 0.038 4.827 4.640 0.249 0.000 0.238 252 D C -0.052 176.156 176.300 -0.154 0.000 1.180 252 D CA -0.030 53.831 54.000 -0.233 0.000 0.895 252 D CB 0.811 41.629 40.800 0.030 0.000 1.192 252 D HN 0.562 nan 8.370 nan 0.000 0.438 253 D N 1.900 122.270 120.400 -0.050 0.000 2.520 253 D HA -0.058 4.731 4.640 0.249 0.000 0.243 253 D C 0.211 176.493 176.300 -0.030 0.000 1.160 253 D CA 0.501 54.484 54.000 -0.028 0.000 0.877 253 D CB 0.565 41.381 40.800 0.026 0.000 1.150 253 D HN 0.172 nan 8.370 nan 0.000 0.494 254 E N 1.522 121.696 120.200 -0.045 0.000 2.130 254 E HA 0.188 4.688 4.350 0.249 0.000 0.284 254 E C 0.211 176.794 176.600 -0.029 0.000 1.018 254 E CA -0.161 56.217 56.400 -0.037 0.000 0.817 254 E CB 0.844 30.518 29.700 -0.044 0.000 1.078 254 E HN 0.627 nan 8.360 nan 0.000 0.396 255 T N 1.430 115.973 114.554 -0.018 0.000 1.884 255 T HA -0.145 4.354 4.350 0.249 0.000 0.603 255 T C -0.280 174.418 174.700 -0.004 0.000 0.914 255 T CA -0.098 61.996 62.100 -0.011 0.000 3.205 255 T CB -0.850 68.008 68.868 -0.016 0.000 1.886 255 T HN 0.354 nan 8.240 nan 0.000 0.439 256 K N 3.750 124.157 120.400 0.012 0.000 2.278 256 K HA 0.271 4.740 4.320 0.249 0.000 0.289 256 K C 1.177 177.798 176.600 0.034 0.000 1.080 256 K CA -0.361 55.945 56.287 0.032 0.000 0.934 256 K CB 0.478 33.003 32.500 0.041 0.000 1.093 256 K HN 0.683 nan 8.250 nan 0.000 0.459 257 L N 2.649 123.894 121.223 0.037 0.000 2.540 257 L HA 0.018 4.507 4.340 0.249 0.000 0.276 257 L C 0.728 177.617 176.870 0.031 0.000 1.212 257 L CA 0.650 55.510 54.840 0.034 0.000 0.893 257 L CB -0.074 42.014 42.059 0.047 0.000 1.138 257 L HN 0.430 nan 8.230 nan 0.000 0.491 258 T N 3.584 118.148 114.554 0.016 0.000 2.887 258 T HA 0.323 4.822 4.350 0.249 0.000 0.288 258 T C 0.277 174.971 174.700 -0.011 0.000 1.021 258 T CA -0.498 61.611 62.100 0.014 0.000 1.000 258 T CB 2.044 70.941 68.868 0.048 0.000 1.034 258 T HN 0.297 nan 8.240 nan 0.000 0.467 259 L N 2.849 124.044 121.223 -0.046 0.000 2.805 259 L HA 0.214 4.703 4.340 0.249 0.000 0.237 259 L C 0.398 177.282 176.870 0.023 0.000 1.252 259 L CA 0.247 55.049 54.840 -0.062 0.000 1.064 259 L CB -0.863 41.093 42.059 -0.173 0.000 1.361 259 L HN 0.606 nan 8.230 nan 0.000 0.474 260 H N -0.381 118.675 119.070 -0.024 0.000 2.489 260 H HA 0.413 5.118 4.556 0.248 0.000 0.322 260 H C 0.862 176.183 175.328 -0.012 0.000 1.091 260 H CA 0.599 56.639 56.048 -0.012 0.000 1.291 260 H CB 1.243 31.003 29.762 -0.003 0.000 1.436 260 H HN 0.322 nan 8.280 nan 0.000 0.480 261 G N 4.111 112.685 108.800 -0.376 0.000 2.149 261 G HA2 -0.241 3.868 3.960 0.249 0.000 0.235 261 G HA3 -0.241 3.868 3.960 0.249 0.000 0.235 261 G C -0.644 174.194 174.900 -0.104 0.000 1.018 261 G CA 0.235 45.216 45.100 -0.199 0.000 0.728 261 G HN 0.543 nan 8.290 nan 0.000 0.508 262 L N 0.343 121.499 121.223 -0.112 0.000 2.362 262 L HA 0.622 5.112 4.340 0.249 0.000 0.275 262 L C -0.023 176.806 176.870 -0.067 0.000 0.998 262 L CA -0.885 53.926 54.840 -0.048 0.000 0.820 262 L CB 1.680 43.724 42.059 -0.026 0.000 1.270 262 L HN 0.162 nan 8.230 nan 0.000 0.415 263 Q N 4.351 124.142 119.800 -0.015 0.000 2.294 263 Q HA 0.331 4.821 4.340 0.249 0.000 0.257 263 Q C -1.166 174.800 176.000 -0.057 0.000 0.955 263 Q CA -0.064 55.712 55.803 -0.044 0.000 0.936 263 Q CB 1.450 30.292 28.738 0.173 0.000 1.188 263 Q HN 0.610 nan 8.270 nan 0.000 0.420 264 Q N 2.681 122.328 119.800 -0.255 0.000 2.330 264 Q HA 0.528 5.018 4.340 0.249 0.000 0.269 264 Q C -1.354 174.471 176.000 -0.292 0.000 1.022 264 Q CA -0.427 55.306 55.803 -0.117 0.000 0.796 264 Q CB 1.705 30.446 28.738 0.004 0.000 1.271 264 Q HN 0.470 nan 8.270 nan 0.000 0.450 265 Y N 0.532 120.879 120.300 0.080 0.000 2.562 265 Y HA 0.459 5.158 4.550 0.249 0.000 0.345 265 Y C -0.786 175.191 175.900 0.129 0.000 1.045 265 Y CA -1.253 56.878 58.100 0.052 0.000 1.028 265 Y CB 1.336 39.779 38.460 -0.029 0.000 1.297 265 Y HN 0.573 nan 8.280 nan 0.000 0.463 266 Y N -1.427 119.037 120.300 0.273 0.000 2.587 266 Y HA 0.917 5.616 4.550 0.249 0.000 0.337 266 Y C -1.516 174.511 175.900 0.213 0.000 1.065 266 Y CA -1.860 56.377 58.100 0.228 0.000 1.126 266 Y CB 1.249 39.803 38.460 0.157 0.000 1.279 266 Y HN 0.283 nan 8.280 nan 0.000 0.489 267 V N 2.968 123.114 119.914 0.387 0.000 2.488 267 V HA 0.288 4.557 4.120 0.249 0.000 0.293 267 V C -0.666 175.536 176.094 0.180 0.000 1.027 267 V CA -1.371 61.039 62.300 0.183 0.000 0.862 267 V CB 1.280 33.183 31.823 0.134 0.000 1.008 267 V HN 0.749 nan 8.190 nan 0.000 0.428 268 K N 5.161 125.684 120.400 0.206 0.000 2.368 268 K HA 0.679 5.148 4.320 0.249 0.000 0.282 268 K C -0.852 175.737 176.600 -0.018 0.000 1.035 268 K CA 0.035 56.396 56.287 0.123 0.000 0.973 268 K CB 0.849 33.439 32.500 0.151 0.000 0.957 268 K HN 0.463 nan 8.250 nan 0.000 0.474 269 L N 1.454 122.640 121.223 -0.063 0.000 2.765 269 L HA 0.379 4.868 4.340 0.249 0.000 0.263 269 L C -0.763 176.055 176.870 -0.086 0.000 1.068 269 L CA -1.190 53.578 54.840 -0.120 0.000 0.903 269 L CB 1.942 43.835 42.059 -0.276 0.000 1.512 269 L HN 0.398 nan 8.230 nan 0.000 0.404 270 K N 0.148 120.498 120.400 -0.082 0.000 2.132 270 K HA 0.205 4.674 4.320 0.249 0.000 0.241 270 K C -0.026 176.535 176.600 -0.065 0.000 1.000 270 K CA -0.547 55.708 56.287 -0.054 0.000 0.911 270 K CB 1.362 33.839 32.500 -0.037 0.000 1.093 270 K HN 0.503 nan 8.250 nan 0.000 0.460 271 D N 0.831 121.208 120.400 -0.039 0.000 2.183 271 D HA -0.122 4.667 4.640 0.249 0.000 0.203 271 D C 1.056 177.354 176.300 -0.002 0.000 0.969 271 D CA 1.043 55.025 54.000 -0.030 0.000 0.842 271 D CB 0.201 40.998 40.800 -0.004 0.000 0.957 271 D HN 0.523 nan 8.370 nan 0.000 0.484 272 N N 0.136 118.833 118.700 -0.005 0.000 2.521 272 N HA -0.078 4.811 4.740 0.249 0.000 0.188 272 N C 1.020 176.524 175.510 -0.010 0.000 1.146 272 N CA 0.385 53.436 53.050 0.002 0.000 0.893 272 N CB -0.010 38.475 38.487 -0.004 0.000 0.975 272 N HN 0.317 nan 8.380 nan 0.000 0.451 273 E N 0.548 120.730 120.200 -0.030 0.000 2.340 273 E HA 0.114 4.613 4.350 0.249 0.000 0.198 273 E C 1.325 177.895 176.600 -0.049 0.000 0.961 273 E CA -0.106 56.266 56.400 -0.047 0.000 0.905 273 E CB 0.316 29.973 29.700 -0.071 0.000 0.884 273 E HN 0.284 nan 8.360 nan 0.000 0.491 274 K N 1.166 121.534 120.400 -0.054 0.000 2.052 274 K HA -0.213 4.257 4.320 0.249 0.000 0.215 274 K C 1.823 178.569 176.600 0.243 0.000 1.053 274 K CA 1.641 57.927 56.287 -0.002 0.000 0.934 274 K CB -0.177 32.326 32.500 0.005 0.000 0.717 274 K HN 0.033 nan 8.250 nan 0.000 0.450 275 N N 0.630 119.480 118.700 0.250 0.000 2.061 275 N HA -0.207 4.682 4.740 0.249 0.000 0.193 275 N C 1.781 177.350 175.510 0.098 0.000 1.030 275 N CA 1.193 54.365 53.050 0.202 0.000 0.856 275 N CB -0.313 38.163 38.487 -0.019 0.000 1.023 275 N HN 0.238 nan 8.380 nan 0.000 0.424 276 R N 1.057 121.556 120.500 -0.002 0.000 2.081 276 R HA -0.043 4.446 4.340 0.249 0.000 0.235 276 R C 1.900 178.274 176.300 0.122 0.000 1.131 276 R CA 1.076 57.178 56.100 0.004 0.000 0.960 276 R CB 0.095 30.382 30.300 -0.021 0.000 0.856 276 R HN 0.011 nan 8.270 nan 0.000 0.436 277 K N 0.802 121.264 120.400 0.103 0.000 2.026 277 K HA -0.153 4.317 4.320 0.249 0.000 0.208 277 K C 2.075 178.827 176.600 0.253 0.000 1.048 277 K CA 0.958 57.312 56.287 0.112 0.000 0.929 277 K CB -0.511 31.956 32.500 -0.054 0.000 0.713 277 K HN 0.154 nan 8.250 nan 0.000 0.439 278 L N 0.687 122.127 121.223 0.361 0.000 1.970 278 L HA -0.172 4.317 4.340 0.249 0.000 0.212 278 L C 2.148 179.111 176.870 0.156 0.000 1.071 278 L CA 1.868 56.882 54.840 0.289 0.000 0.751 278 L CB -1.036 41.192 42.059 0.280 0.000 0.889 278 L HN 0.010 nan 8.230 nan 0.000 0.432 279 F N 0.525 120.463 119.950 -0.019 0.000 2.161 279 F HA -0.206 4.470 4.527 0.248 0.000 0.300 279 F C 2.432 178.293 175.800 0.102 0.000 1.089 279 F CA 1.568 59.572 58.000 0.008 0.000 1.282 279 F CB -1.028 38.035 39.000 0.105 0.000 1.010 279 F HN 0.258 nan 8.300 nan 0.000 0.485 280 D N -0.019 120.554 120.400 0.288 0.000 2.144 280 D HA -0.102 4.687 4.640 0.249 0.000 0.200 280 D C 2.429 178.841 176.300 0.187 0.000 0.978 280 D CA 0.923 55.049 54.000 0.210 0.000 0.833 280 D CB -0.374 40.517 40.800 0.152 0.000 0.961 280 D HN 0.272 nan 8.370 nan 0.000 0.470 281 L N 0.413 121.750 121.223 0.190 0.000 2.291 281 L HA -0.043 4.446 4.340 0.249 0.000 0.214 281 L C 2.266 179.249 176.870 0.189 0.000 1.120 281 L CA 0.282 55.245 54.840 0.204 0.000 0.799 281 L CB -0.075 42.173 42.059 0.315 0.000 0.925 281 L HN -0.005 nan 8.230 nan 0.000 0.446 282 L N -0.978 120.314 121.223 0.114 0.000 2.418 282 L HA -0.078 4.411 4.340 0.249 0.000 0.218 282 L C 1.614 178.704 176.870 0.366 0.000 1.125 282 L CA 0.443 55.363 54.840 0.133 0.000 0.835 282 L CB -0.250 41.628 42.059 -0.303 0.000 0.953 282 L HN 0.222 nan 8.230 nan 0.000 0.454 283 D N -0.852 119.722 120.400 0.290 0.000 2.301 283 D HA -0.027 4.762 4.640 0.249 0.000 0.206 283 D C 2.215 178.617 176.300 0.170 0.000 0.979 283 D CA 0.785 54.929 54.000 0.240 0.000 0.874 283 D CB 0.544 41.467 40.800 0.204 0.000 0.968 283 D HN 0.073 nan 8.370 nan 0.000 0.510 284 V N 0.976 120.989 119.914 0.165 0.000 2.374 284 V HA 0.022 4.292 4.120 0.249 0.000 0.241 284 V C 1.382 177.550 176.094 0.122 0.000 1.034 284 V CA 0.485 62.856 62.300 0.118 0.000 1.037 284 V CB 0.013 31.895 31.823 0.097 0.000 0.682 284 V HN 0.051 nan 8.190 nan 0.000 0.463 285 L N 1.442 122.769 121.223 0.175 0.000 2.452 285 L HA 0.191 4.680 4.340 0.249 0.000 0.267 285 L C 0.450 177.475 176.870 0.259 0.000 1.188 285 L CA 0.156 55.108 54.840 0.187 0.000 0.821 285 L CB 0.212 42.391 42.059 0.201 0.000 1.102 285 L HN 0.469 nan 8.230 nan 0.000 0.470 286 E N 1.927 122.229 120.200 0.170 0.000 2.204 286 E HA 0.681 5.180 4.350 0.249 0.000 0.276 286 E C -1.058 175.672 176.600 0.217 0.000 0.974 286 E CA -0.636 55.810 56.400 0.077 0.000 0.815 286 E CB 1.726 31.410 29.700 -0.027 0.000 1.119 286 E HN 0.410 nan 8.360 nan 0.000 0.393 287 F N 0.262 120.222 119.950 0.017 0.000 3.052 287 F HA 0.503 5.179 4.527 0.249 0.000 0.323 287 F C -0.607 175.223 175.800 0.050 0.000 1.178 287 F CA -1.078 56.940 58.000 0.029 0.000 0.892 287 F CB 0.773 39.803 39.000 0.050 0.000 1.416 287 F HN 0.259 nan 8.300 nan 0.000 0.488 288 N N -1.367 117.515 118.700 0.303 0.000 2.529 288 N HA 0.255 5.144 4.740 0.249 0.000 0.231 288 N C -1.152 174.612 175.510 0.422 0.000 1.072 288 N CA 0.320 53.539 53.050 0.281 0.000 0.854 288 N CB 0.688 39.307 38.487 0.221 0.000 1.465 288 N HN 0.608 nan 8.380 nan 0.000 0.452 289 Q N -0.031 120.019 119.800 0.417 0.000 2.391 289 Q HA 0.590 5.079 4.340 0.249 0.000 0.279 289 Q C -1.657 174.489 176.000 0.244 0.000 1.028 289 Q CA -0.667 55.302 55.803 0.276 0.000 0.836 289 Q CB 3.451 32.180 28.738 -0.015 0.000 1.414 289 Q HN -0.193 nan 8.270 nan 0.000 0.397 290 V N 1.226 121.249 119.914 0.181 0.000 2.841 290 V HA 0.573 4.842 4.120 0.249 0.000 0.310 290 V C -0.692 175.429 176.094 0.045 0.000 1.090 290 V CA -0.752 61.565 62.300 0.028 0.000 0.930 290 V CB 2.231 33.878 31.823 -0.294 0.000 1.014 290 V HN 0.545 nan 8.190 nan 0.000 0.425 291 V N 4.561 124.449 119.914 -0.043 0.000 2.769 291 V HA 0.625 4.894 4.120 0.249 0.000 0.312 291 V C -0.493 175.423 176.094 -0.297 0.000 1.058 291 V CA -0.545 61.579 62.300 -0.293 0.000 0.952 291 V CB 2.088 33.683 31.823 -0.379 0.000 1.019 291 V HN 0.688 nan 8.190 nan 0.000 0.445 292 I N 2.728 122.994 120.570 -0.506 0.000 2.619 292 I HA 0.482 4.802 4.170 0.249 0.000 0.292 292 I C -1.472 174.337 176.117 -0.513 0.000 1.100 292 I CA -0.282 60.803 61.300 -0.358 0.000 1.043 292 I CB 2.315 40.091 38.000 -0.374 0.000 1.239 292 I HN 0.425 nan 8.210 nan 0.000 0.420 293 F N 5.677 125.638 119.950 0.019 0.000 2.426 293 F HA 0.575 5.251 4.527 0.248 0.000 0.348 293 F C 0.072 175.936 175.800 0.107 0.000 1.124 293 F CA -0.881 57.139 58.000 0.034 0.000 1.008 293 F CB 1.833 40.847 39.000 0.024 0.000 1.139 293 F HN 0.086 nan 8.300 nan 0.000 0.452 294 V N 0.712 120.772 119.914 0.243 0.000 2.769 294 V HA 0.538 4.807 4.120 0.249 0.000 0.312 294 V C 0.453 176.665 176.094 0.197 0.000 1.061 294 V CA -1.176 61.271 62.300 0.246 0.000 0.931 294 V CB 1.833 33.728 31.823 0.120 0.000 1.010 294 V HN 0.754 nan 8.190 nan 0.000 0.433 295 K N 1.877 122.387 120.400 0.183 0.000 1.969 295 K HA 0.008 4.477 4.320 0.249 0.000 0.220 295 K C 1.202 177.861 176.600 0.099 0.000 1.040 295 K CA 1.729 58.093 56.287 0.129 0.000 0.981 295 K CB -0.388 32.178 32.500 0.109 0.000 0.746 295 K HN 0.968 nan 8.250 nan 0.000 0.444 296 S N 0.387 116.134 115.700 0.079 0.000 2.593 296 S HA 0.039 4.659 4.470 0.249 0.000 0.269 296 S C 1.389 176.003 174.600 0.023 0.000 1.334 296 S CA -0.830 57.398 58.200 0.048 0.000 1.015 296 S CB 1.483 64.703 63.200 0.033 0.000 0.912 296 S HN 0.081 nan 8.310 nan 0.000 0.541 297 V N 1.876 121.789 119.914 -0.001 0.000 2.469 297 V HA -0.181 4.088 4.120 0.249 0.000 0.251 297 V C 2.883 178.875 176.094 -0.170 0.000 1.064 297 V CA 2.260 64.513 62.300 -0.079 0.000 1.066 297 V CB -1.094 30.678 31.823 -0.086 0.000 0.667 297 V HN 0.991 nan 8.190 nan 0.000 0.461 298 Q N -0.147 119.595 119.800 -0.096 0.000 2.016 298 Q HA -0.199 4.290 4.340 0.249 0.000 0.200 298 Q C 2.587 178.547 176.000 -0.066 0.000 0.978 298 Q CA 1.449 57.200 55.803 -0.088 0.000 0.833 298 Q CB -0.058 28.654 28.738 -0.043 0.000 0.895 298 Q HN 0.520 nan 8.270 nan 0.000 0.427 299 R N 0.195 120.683 120.500 -0.021 0.000 2.103 299 R HA -0.180 4.309 4.340 0.249 0.000 0.242 299 R C 2.541 178.803 176.300 -0.062 0.000 1.142 299 R CA 1.331 57.429 56.100 -0.004 0.000 0.960 299 R CB -1.433 28.913 30.300 0.076 0.000 0.858 299 R HN 0.441 nan 8.270 nan 0.000 0.439 300 C N 0.938 120.202 119.300 -0.059 0.000 2.413 300 C HA -0.081 4.528 4.460 0.249 0.000 0.276 300 C C 2.681 177.614 174.990 -0.094 0.000 1.248 300 C CA 0.610 59.582 59.018 -0.075 0.000 1.742 300 C CB -0.953 26.776 27.740 -0.018 0.000 2.017 300 C HN 0.419 nan 8.230 nan 0.000 0.481 301 I N 1.000 121.494 120.570 -0.127 0.000 2.406 301 I HA -0.044 4.275 4.170 0.249 0.000 0.249 301 I C 2.789 178.863 176.117 -0.072 0.000 1.122 301 I CA 1.282 62.517 61.300 -0.109 0.000 1.431 301 I CB -0.471 37.426 38.000 -0.172 0.000 1.087 301 I HN 0.387 nan 8.210 nan 0.000 0.424 302 A N 0.496 123.274 122.820 -0.070 0.000 2.014 302 A HA -0.142 4.327 4.320 0.249 0.000 0.218 302 A C 2.165 179.722 177.584 -0.044 0.000 1.163 302 A CA 1.112 53.123 52.037 -0.045 0.000 0.652 302 A CB -0.414 18.566 19.000 -0.032 0.000 0.808 302 A HN 0.355 nan 8.150 nan 0.000 0.449 303 L N -0.462 120.706 121.223 -0.092 0.000 2.049 303 L HA 0.141 4.630 4.340 0.249 0.000 0.203 303 L C 2.637 179.459 176.870 -0.080 0.000 1.074 303 L CA 2.020 56.788 54.840 -0.121 0.000 0.749 303 L CB -0.885 40.996 42.059 -0.296 0.000 0.907 303 L HN 0.282 nan 8.230 nan 0.000 0.439 304 A N -1.022 121.740 122.820 -0.098 0.000 1.972 304 A HA -0.272 4.197 4.320 0.249 0.000 0.219 304 A C 2.286 179.861 177.584 -0.014 0.000 1.169 304 A CA 1.842 53.835 52.037 -0.073 0.000 0.635 304 A CB -0.671 18.290 19.000 -0.065 0.000 0.810 304 A HN 0.673 nan 8.150 nan 0.000 0.446 305 Q N -0.876 118.921 119.800 -0.005 0.000 1.993 305 Q HA -0.187 4.302 4.340 0.249 0.000 0.202 305 Q C 2.042 178.077 176.000 0.058 0.000 0.984 305 Q CA 1.766 57.580 55.803 0.019 0.000 0.837 305 Q CB -0.289 28.453 28.738 0.006 0.000 0.902 305 Q HN 0.524 nan 8.270 nan 0.000 0.423 306 L N 0.868 122.139 121.223 0.079 0.000 2.079 306 L HA -0.185 4.305 4.340 0.249 0.000 0.210 306 L C 2.101 179.149 176.870 0.297 0.000 1.081 306 L CA 1.572 56.508 54.840 0.160 0.000 0.752 306 L CB -0.479 41.679 42.059 0.165 0.000 0.896 306 L HN 0.320 nan 8.230 nan 0.000 0.433 307 L N -2.006 119.352 121.223 0.225 0.000 2.131 307 L HA -0.187 4.302 4.340 0.249 0.000 0.210 307 L C 2.354 179.350 176.870 0.211 0.000 1.092 307 L CA 0.757 55.697 54.840 0.166 0.000 0.759 307 L CB -0.471 41.524 42.059 -0.107 0.000 0.903 307 L HN 0.113 nan 8.230 nan 0.000 0.435 308 V N -0.222 119.765 119.914 0.121 0.000 2.453 308 V HA -0.215 4.054 4.120 0.249 0.000 0.247 308 V C 2.161 178.303 176.094 0.080 0.000 1.048 308 V CA 1.539 63.890 62.300 0.084 0.000 1.049 308 V CB -0.416 31.435 31.823 0.046 0.000 0.672 308 V HN 0.485 nan 8.190 nan 0.000 0.457 309 E N -0.175 120.084 120.200 0.099 0.000 2.338 309 E HA -0.156 4.343 4.350 0.249 0.000 0.197 309 E C 1.421 178.074 176.600 0.088 0.000 1.007 309 E CA 0.528 56.974 56.400 0.077 0.000 0.849 309 E CB -0.016 29.728 29.700 0.073 0.000 0.774 309 E HN 0.522 nan 8.360 nan 0.000 0.506 310 Q N 0.319 120.212 119.800 0.154 0.000 2.188 310 Q HA 0.113 4.602 4.340 0.249 0.000 0.212 310 Q C -0.331 175.613 176.000 -0.092 0.000 0.846 310 Q CA -0.149 55.730 55.803 0.126 0.000 0.989 310 Q CB 0.522 29.514 28.738 0.424 0.000 1.114 310 Q HN 0.214 nan 8.270 nan 0.000 0.488 311 N N 0.023 118.684 118.700 -0.064 0.000 2.776 311 N HA -0.193 4.696 4.740 0.249 0.000 0.250 311 N C -0.995 174.388 175.510 -0.211 0.000 1.112 311 N CA 0.682 53.649 53.050 -0.138 0.000 0.733 311 N CB -1.781 36.602 38.487 -0.173 0.000 1.097 311 N HN 0.249 nan 8.380 nan 0.000 0.558 312 F N 1.547 121.478 119.950 -0.033 0.000 2.411 312 F HA 0.276 4.952 4.527 0.249 0.000 0.350 312 F C -1.349 174.415 175.800 -0.059 0.000 1.114 312 F CA -1.926 56.036 58.000 -0.063 0.000 1.135 312 F CB 1.124 40.037 39.000 -0.145 0.000 1.120 312 F HN -0.163 nan 8.300 nan 0.000 0.495 313 P HA 0.078 nan 4.420 nan 0.000 0.238 313 P C -0.921 176.409 177.300 0.050 0.000 1.729 313 P CA 0.277 63.407 63.100 0.049 0.000 1.055 313 P CB -0.108 31.587 31.700 -0.009 0.000 1.980 314 A N 3.133 125.978 122.820 0.043 0.000 2.317 314 A HA 0.690 5.160 4.320 0.249 0.000 0.327 314 A C -0.564 177.019 177.584 -0.002 0.000 1.178 314 A CA -0.899 51.140 52.037 0.002 0.000 0.817 314 A CB 0.892 19.853 19.000 -0.065 0.000 1.189 314 A HN 0.457 nan 8.150 nan 0.000 0.489 315 I N 1.226 121.794 120.570 -0.004 0.000 2.785 315 I HA 0.757 5.076 4.170 0.249 0.000 0.302 315 I C 0.093 176.183 176.117 -0.045 0.000 1.069 315 I CA -0.594 60.703 61.300 -0.006 0.000 1.045 315 I CB 2.047 40.062 38.000 0.025 0.000 1.236 315 I HN 0.771 nan 8.210 nan 0.000 0.429 316 A N 7.144 129.951 122.820 -0.021 0.000 2.330 316 A HA 0.900 5.369 4.320 0.249 0.000 0.329 316 A C -1.039 176.549 177.584 0.006 0.000 1.135 316 A CA -0.557 51.471 52.037 -0.015 0.000 0.817 316 A CB 1.158 20.177 19.000 0.031 0.000 1.269 316 A HN 0.610 nan 8.150 nan 0.000 0.469 317 I N 2.926 123.498 120.570 0.003 0.000 2.599 317 I HA 0.269 4.588 4.170 0.249 0.000 0.285 317 I C -0.816 175.289 176.117 -0.020 0.000 1.168 317 I CA -0.523 60.737 61.300 -0.066 0.000 1.060 317 I CB 1.633 39.593 38.000 -0.067 0.000 1.249 317 I HN 0.924 nan 8.210 nan 0.000 0.442 318 H N 3.950 123.009 119.070 -0.017 0.000 2.754 318 H HA 0.514 5.219 4.556 0.249 0.000 0.352 318 H C 0.351 175.681 175.328 0.004 0.000 1.213 318 H CA -1.064 54.982 56.048 -0.004 0.000 1.244 318 H CB 1.493 31.252 29.762 -0.006 0.000 1.843 318 H HN 0.457 nan 8.280 nan 0.000 0.587 319 R N -0.082 120.492 120.500 0.123 0.000 2.152 319 R HA -0.057 4.432 4.340 0.249 0.000 0.232 319 R C 2.057 178.388 176.300 0.052 0.000 1.117 319 R CA 1.400 57.536 56.100 0.060 0.000 0.981 319 R CB -0.516 29.827 30.300 0.072 0.000 0.870 319 R HN 0.844 nan 8.270 nan 0.000 0.451 320 G N 0.120 109.011 108.800 0.151 0.000 2.408 320 G HA2 -0.108 4.001 3.960 0.249 0.000 0.215 320 G HA3 -0.108 4.001 3.960 0.249 0.000 0.215 320 G C 0.572 175.487 174.900 0.025 0.000 1.156 320 G CA -0.173 45.007 45.100 0.132 0.000 0.793 320 G HN 0.166 nan 8.290 nan 0.000 0.535 321 M N 2.505 122.005 119.600 -0.166 0.000 2.251 321 M HA 0.122 4.752 4.480 0.249 0.000 0.343 321 M C -1.790 174.449 176.300 -0.101 0.000 1.245 321 M CA -0.962 54.213 55.300 -0.208 0.000 1.061 321 M CB 0.776 33.113 32.600 -0.439 0.000 1.723 321 M HN 0.019 nan 8.290 nan 0.000 0.449 322 P HA -0.034 nan 4.420 nan 0.000 0.272 322 P C -0.314 176.948 177.300 -0.062 0.000 1.223 322 P CA -0.065 63.016 63.100 -0.032 0.000 0.784 322 P CB 0.664 32.354 31.700 -0.016 0.000 0.923 323 Q N 1.617 121.377 119.800 -0.067 0.000 2.062 323 Q HA -0.266 4.223 4.340 0.249 0.000 0.209 323 Q C 1.539 177.484 176.000 -0.091 0.000 0.996 323 Q CA 2.365 58.117 55.803 -0.086 0.000 0.859 323 Q CB -0.269 28.403 28.738 -0.109 0.000 0.920 323 Q HN 0.439 nan 8.270 nan 0.000 0.415 324 E N 0.437 120.575 120.200 -0.103 0.000 2.233 324 E HA -0.238 4.261 4.350 0.249 0.000 0.199 324 E C 1.612 178.175 176.600 -0.061 0.000 1.004 324 E CA 1.575 57.917 56.400 -0.096 0.000 0.819 324 E CB -0.126 29.512 29.700 -0.103 0.000 0.738 324 E HN 0.538 nan 8.360 nan 0.000 0.478 325 E N 0.511 120.677 120.200 -0.056 0.000 2.190 325 E HA -0.033 4.467 4.350 0.249 0.000 0.191 325 E C 1.875 178.452 176.600 -0.037 0.000 0.978 325 E CA 0.096 56.470 56.400 -0.043 0.000 0.839 325 E CB 0.166 29.835 29.700 -0.051 0.000 0.787 325 E HN 0.113 nan 8.360 nan 0.000 0.473 326 R N 0.311 120.778 120.500 -0.055 0.000 2.120 326 R HA -0.074 4.415 4.340 0.249 0.000 0.234 326 R C 2.344 178.658 176.300 0.023 0.000 1.123 326 R CA 0.991 57.065 56.100 -0.043 0.000 0.975 326 R CB -0.133 30.122 30.300 -0.075 0.000 0.866 326 R HN 0.300 nan 8.270 nan 0.000 0.446 327 L N -0.372 120.860 121.223 0.015 0.000 2.341 327 L HA 0.016 4.505 4.340 0.249 0.000 0.214 327 L C 2.124 179.056 176.870 0.103 0.000 1.115 327 L CA 0.552 55.434 54.840 0.071 0.000 0.820 327 L CB -0.213 41.858 42.059 0.018 0.000 0.944 327 L HN 0.031 nan 8.230 nan 0.000 0.452 328 S N 0.311 116.044 115.700 0.054 0.000 2.357 328 S HA -0.066 4.553 4.470 0.249 0.000 0.221 328 S C 2.099 176.740 174.600 0.068 0.000 1.031 328 S CA 1.068 59.296 58.200 0.048 0.000 0.982 328 S CB -0.098 63.113 63.200 0.018 0.000 0.853 328 S HN 0.407 nan 8.310 nan 0.000 0.458 329 R N -0.519 120.023 120.500 0.070 0.000 2.153 329 R HA 0.063 4.552 4.340 0.249 0.000 0.218 329 R C 1.987 178.361 176.300 0.123 0.000 1.072 329 R CA 0.798 56.941 56.100 0.072 0.000 0.990 329 R CB -0.292 30.030 30.300 0.037 0.000 0.889 329 R HN 0.423 nan 8.270 nan 0.000 0.452 330 Y N 1.547 121.867 120.300 0.033 0.000 2.373 330 Y HA -0.169 4.532 4.550 0.252 0.000 0.293 330 Y C 2.315 178.295 175.900 0.133 0.000 1.129 330 Y CA 1.294 59.436 58.100 0.071 0.000 1.226 330 Y CB 0.141 38.626 38.460 0.041 0.000 1.000 330 Y HN -0.050 nan 8.280 nan 0.000 0.549 331 Q N 0.238 120.133 119.800 0.159 0.000 2.123 331 Q HA -0.151 4.338 4.340 0.249 0.000 0.199 331 Q C 1.881 177.906 176.000 0.042 0.000 0.966 331 Q CA 1.708 57.567 55.803 0.094 0.000 0.845 331 Q CB -0.061 28.735 28.738 0.098 0.000 0.907 331 Q HN 0.575 nan 8.270 nan 0.000 0.439 332 Q N -1.456 118.377 119.800 0.055 0.000 2.488 332 Q HA -0.054 4.435 4.340 0.249 0.000 0.211 332 Q C 0.933 176.960 176.000 0.044 0.000 0.967 332 Q CA 0.556 56.383 55.803 0.039 0.000 0.926 332 Q CB 0.118 28.881 28.738 0.042 0.000 0.992 332 Q HN 0.336 nan 8.270 nan 0.000 0.506 333 F N 0.387 120.259 119.950 -0.130 0.000 2.622 333 F HA 0.175 4.852 4.527 0.250 0.000 0.288 333 F C 1.940 177.640 175.800 -0.167 0.000 1.120 333 F CA 0.357 58.261 58.000 -0.162 0.000 1.423 333 F CB 0.516 39.370 39.000 -0.244 0.000 1.127 333 F HN -0.245 nan 8.300 nan 0.000 0.588 334 K N 0.165 120.481 120.400 -0.140 0.000 2.166 334 K HA -0.119 4.350 4.320 0.249 0.000 0.201 334 K C 1.559 178.117 176.600 -0.070 0.000 1.052 334 K CA 1.387 57.586 56.287 -0.146 0.000 0.969 334 K CB -0.201 32.230 32.500 -0.114 0.000 0.761 334 K HN 0.230 nan 8.250 nan 0.000 0.459 335 D N -0.567 119.818 120.400 -0.025 0.000 2.350 335 D HA -0.209 4.580 4.640 0.249 0.000 0.216 335 D C 0.276 176.633 176.300 0.094 0.000 0.968 335 D CA 0.607 54.617 54.000 0.018 0.000 0.894 335 D CB 0.014 40.825 40.800 0.018 0.000 0.909 335 D HN 0.274 nan 8.370 nan 0.000 0.520 336 F N -0.534 119.293 119.950 -0.205 0.000 2.699 336 F HA -0.298 4.377 4.527 0.248 0.000 0.343 336 F C 1.228 176.932 175.800 -0.160 0.000 0.633 336 F CA 1.064 58.922 58.000 -0.237 0.000 1.365 336 F CB -1.727 37.160 39.000 -0.188 0.000 1.795 336 F HN 0.135 nan 8.300 nan 0.000 0.304 337 Q N -0.072 119.674 119.800 -0.090 0.000 2.061 337 Q HA -0.154 4.335 4.340 0.249 0.000 0.204 337 Q C 0.824 176.713 176.000 -0.185 0.000 0.984 337 Q CA 1.598 57.335 55.803 -0.110 0.000 0.846 337 Q CB 0.164 28.876 28.738 -0.044 0.000 0.902 337 Q HN 0.189 nan 8.270 nan 0.000 0.421 338 R N -0.701 119.701 120.500 -0.164 0.000 2.720 338 R HA 0.316 4.805 4.340 0.249 0.000 0.272 338 R C 0.783 176.939 176.300 -0.240 0.000 0.991 338 R CA -0.219 55.803 56.100 -0.128 0.000 1.010 338 R CB 0.739 31.055 30.300 0.026 0.000 1.141 338 R HN 0.181 nan 8.270 nan 0.000 0.494 339 R N 0.346 120.762 120.500 -0.139 0.000 2.195 339 R HA 0.371 4.861 4.340 0.249 0.000 0.197 339 R C 0.247 176.634 176.300 0.145 0.000 0.990 339 R CA 0.497 56.535 56.100 -0.104 0.000 1.048 339 R CB 0.509 30.797 30.300 -0.021 0.000 0.997 339 R HN 0.388 nan 8.270 nan 0.000 0.502 340 I N 1.491 122.170 120.570 0.183 0.000 2.474 340 I HA 0.268 4.587 4.170 0.249 0.000 0.294 340 I C -1.164 175.024 176.117 0.118 0.000 1.005 340 I CA -1.088 60.291 61.300 0.131 0.000 1.113 340 I CB 2.229 40.163 38.000 -0.111 0.000 1.289 340 I HN -0.128 nan 8.210 nan 0.000 0.436 341 L N 7.369 128.530 121.223 -0.103 0.000 2.356 341 L HA 0.537 5.026 4.340 0.249 0.000 0.277 341 L C -0.839 175.790 176.870 -0.402 0.000 0.996 341 L CA -0.437 54.139 54.840 -0.440 0.000 0.822 341 L CB 1.840 43.164 42.059 -1.224 0.000 1.256 341 L HN 0.300 nan 8.230 nan 0.000 0.413 342 V N 5.652 125.382 119.914 -0.308 0.000 2.259 342 V HA 0.737 5.006 4.120 0.249 0.000 0.267 342 V C 0.453 176.407 176.094 -0.233 0.000 1.051 342 V CA -0.276 61.852 62.300 -0.287 0.000 0.830 342 V CB 0.460 32.153 31.823 -0.217 0.000 1.080 342 V HN 0.904 nan 8.190 nan 0.000 0.467 343 A N 3.176 125.805 122.820 -0.319 0.000 2.294 343 A HA 0.691 5.160 4.320 0.249 0.000 0.330 343 A C 0.942 178.521 177.584 -0.009 0.000 1.133 343 A CA -0.102 51.831 52.037 -0.174 0.000 0.836 343 A CB 1.690 20.561 19.000 -0.215 0.000 1.190 343 A HN 0.558 nan 8.150 nan 0.000 0.492 344 T N 0.299 114.910 114.554 0.095 0.000 3.034 344 T HA 0.137 4.636 4.350 0.249 0.000 0.248 344 T C 0.742 175.565 174.700 0.205 0.000 1.040 344 T CA 0.517 62.711 62.100 0.157 0.000 1.107 344 T CB -0.330 68.622 68.868 0.140 0.000 0.932 344 T HN 0.666 nan 8.240 nan 0.000 0.474 345 N N -0.119 118.688 118.700 0.178 0.000 2.906 345 N HA 0.793 5.682 4.740 0.249 0.000 0.327 345 N C -0.002 175.664 175.510 0.261 0.000 1.344 345 N CA 0.385 53.535 53.050 0.168 0.000 0.823 345 N CB 1.190 39.725 38.487 0.080 0.000 1.351 345 N HN 0.359 nan 8.380 nan 0.000 0.604 353 I N 0.812 121.520 120.570 0.230 0.000 2.091 353 I HA -0.049 4.270 4.170 0.249 0.000 0.239 353 I C 0.212 176.430 176.117 0.169 0.000 1.061 353 I CA 2.346 63.803 61.300 0.261 0.000 1.317 353 I CB -0.259 37.829 38.000 0.146 0.000 1.031 353 I HN 0.588 nan 8.210 nan 0.000 0.401 354 E N -0.055 120.219 120.200 0.122 0.000 3.243 354 E HA -0.200 4.299 4.350 0.249 0.000 0.178 354 E C 0.510 177.124 176.600 0.024 0.000 1.421 354 E CA 0.054 56.520 56.400 0.110 0.000 0.787 354 E CB -0.971 28.806 29.700 0.129 0.000 1.099 354 E HN 0.413 nan 8.360 nan 0.000 0.396 355 R N 1.178 121.661 120.500 -0.027 0.000 2.320 355 R HA 0.101 4.590 4.340 0.249 0.000 0.211 355 R C 0.301 176.598 176.300 -0.005 0.000 0.931 355 R CA 0.058 56.093 56.100 -0.109 0.000 1.071 355 R CB 0.500 30.659 30.300 -0.235 0.000 1.025 355 R HN 0.114 nan 8.270 nan 0.000 0.495 356 V N 2.251 122.217 119.914 0.087 0.000 2.555 356 V HA 0.022 4.291 4.120 0.249 0.000 0.286 356 V C 0.698 176.857 176.094 0.109 0.000 1.044 356 V CA -0.011 62.379 62.300 0.149 0.000 1.026 356 V CB 1.448 33.399 31.823 0.213 0.000 0.981 356 V HN 0.399 nan 8.190 nan 0.000 0.480 357 N N 3.641 122.412 118.700 0.119 0.000 2.407 357 N HA 0.289 5.178 4.740 0.249 0.000 0.182 357 N C 0.027 175.580 175.510 0.073 0.000 1.079 357 N CA 0.452 53.562 53.050 0.100 0.000 0.882 357 N CB 1.222 39.783 38.487 0.124 0.000 1.106 357 N HN 0.500 nan 8.380 nan 0.000 0.461 358 I N 0.779 121.377 120.570 0.046 0.000 2.533 358 I HA 0.458 4.777 4.170 0.249 0.000 0.290 358 I C -0.904 175.184 176.117 -0.048 0.000 1.056 358 I CA -0.947 60.323 61.300 -0.049 0.000 1.057 358 I CB 2.238 40.167 38.000 -0.119 0.000 1.240 358 I HN -0.167 nan 8.210 nan 0.000 0.423 359 A N 6.250 129.016 122.820 -0.091 0.000 2.318 359 A HA 0.843 5.313 4.320 0.249 0.000 0.324 359 A C -1.319 176.203 177.584 -0.103 0.000 1.170 359 A CA -0.270 51.768 52.037 0.003 0.000 0.810 359 A CB 0.680 19.725 19.000 0.076 0.000 1.198 359 A HN 0.546 nan 8.150 nan 0.000 0.484 360 F N 1.479 121.417 119.950 -0.020 0.000 2.508 360 F HA 0.404 5.079 4.527 0.248 0.000 0.325 360 F C 0.382 176.232 175.800 0.085 0.000 1.090 360 F CA -0.529 57.427 58.000 -0.074 0.000 0.945 360 F CB 2.301 41.168 39.000 -0.223 0.000 1.156 360 F HN 0.502 nan 8.300 nan 0.000 0.463 361 N N 3.259 122.083 118.700 0.208 0.000 2.816 361 N HA 0.022 4.911 4.740 0.249 0.000 0.236 361 N C 0.611 176.173 175.510 0.087 0.000 1.076 361 N CA -0.241 52.940 53.050 0.219 0.000 0.902 361 N CB 0.489 39.071 38.487 0.159 0.000 1.149 361 N HN 0.684 nan 8.380 nan 0.000 0.506 362 Y N 2.206 122.493 120.300 -0.022 0.000 2.151 362 Y HA -0.270 4.429 4.550 0.248 0.000 0.284 362 Y C -0.367 175.614 175.900 0.136 0.000 1.166 362 Y CA 1.494 59.533 58.100 -0.102 0.000 1.163 362 Y CB 0.243 38.684 38.460 -0.032 0.000 0.974 362 Y HN 0.394 nan 8.280 nan 0.000 0.511 363 D N -1.253 119.211 120.400 0.107 0.000 2.879 363 D HA 0.276 5.065 4.640 0.249 0.000 0.236 363 D C -0.836 175.541 176.300 0.128 0.000 1.171 363 D CA -0.824 53.219 54.000 0.071 0.000 0.868 363 D CB 0.794 41.635 40.800 0.068 0.000 1.598 363 D HN -0.033 nan 8.370 nan 0.000 0.497 364 M N 2.130 121.803 119.600 0.122 0.000 2.199 364 M HA 0.100 4.729 4.480 0.249 0.000 0.346 364 M C -2.246 174.117 176.300 0.106 0.000 1.120 364 M CA -0.675 54.700 55.300 0.125 0.000 0.932 364 M CB 0.107 32.764 32.600 0.096 0.000 1.724 364 M HN 0.344 nan 8.290 nan 0.000 0.465 365 P HA 0.116 nan 4.420 nan 0.000 0.281 365 P C -0.437 176.898 177.300 0.059 0.000 1.249 365 P CA -0.189 62.950 63.100 0.064 0.000 0.810 365 P CB 0.481 32.206 31.700 0.041 0.000 1.008 366 E N 0.920 121.143 120.200 0.039 0.000 2.169 366 E HA -0.207 4.292 4.350 0.249 0.000 0.202 366 E C 0.098 176.714 176.600 0.026 0.000 1.016 366 E CA 1.745 58.163 56.400 0.031 0.000 0.817 366 E CB -0.179 29.536 29.700 0.025 0.000 0.736 366 E HN 0.688 nan 8.360 nan 0.000 0.462 367 D N -3.334 117.084 120.400 0.030 0.000 2.738 367 D HA 0.136 4.925 4.640 0.249 0.000 0.308 367 D C 0.162 176.492 176.300 0.049 0.000 1.311 367 D CA -0.288 53.725 54.000 0.022 0.000 0.799 367 D CB 0.477 41.279 40.800 0.004 0.000 1.332 367 D HN -0.254 nan 8.370 nan 0.000 0.441 368 S N -0.452 115.266 115.700 0.030 0.000 2.368 368 S HA -0.220 4.399 4.470 0.249 0.000 0.226 368 S C 1.149 175.870 174.600 0.202 0.000 1.044 368 S CA 1.769 60.024 58.200 0.092 0.000 1.062 368 S CB -0.557 62.606 63.200 -0.062 0.000 0.931 368 S HN 0.561 nan 8.310 nan 0.000 0.440 369 D N 0.886 121.314 120.400 0.047 0.000 2.097 369 D HA -0.061 4.728 4.640 0.249 0.000 0.195 369 D C 2.151 178.278 176.300 -0.289 0.000 0.989 369 D CA 1.386 55.302 54.000 -0.140 0.000 0.827 369 D CB -0.672 39.996 40.800 -0.220 0.000 0.966 369 D HN 0.343 nan 8.370 nan 0.000 0.456 370 T N 0.175 114.653 114.554 -0.126 0.000 2.737 370 T HA -0.226 4.273 4.350 0.249 0.000 0.269 370 T C 1.786 176.429 174.700 -0.094 0.000 1.040 370 T CA 1.098 63.140 62.100 -0.096 0.000 1.142 370 T CB -0.528 68.315 68.868 -0.043 0.000 0.861 370 T HN 0.252 nan 8.240 nan 0.000 0.456 371 Y N 1.524 121.756 120.300 -0.113 0.000 2.097 371 Y HA -0.149 4.550 4.550 0.248 0.000 0.282 371 Y C 2.215 178.032 175.900 -0.139 0.000 1.152 371 Y CA 1.171 59.209 58.100 -0.103 0.000 1.136 371 Y CB -0.495 37.965 38.460 0.001 0.000 0.975 371 Y HN 0.112 nan 8.280 nan 0.000 0.498 372 L N 0.048 121.306 121.223 0.058 0.000 2.079 372 L HA -0.244 4.245 4.340 0.249 0.000 0.210 372 L C 1.914 178.782 176.870 -0.002 0.000 1.081 372 L CA 2.147 56.928 54.840 -0.099 0.000 0.752 372 L CB -1.033 40.938 42.059 -0.145 0.000 0.896 372 L HN 0.408 nan 8.230 nan 0.000 0.433 373 H N -1.911 117.105 119.070 -0.090 0.000 2.551 373 H HA 0.088 4.793 4.556 0.247 0.000 0.266 373 H C 1.937 177.169 175.328 -0.160 0.000 0.977 373 H CA 0.093 56.085 56.048 -0.093 0.000 1.163 373 H CB 0.441 30.173 29.762 -0.050 0.000 1.381 373 H HN 0.340 nan 8.280 nan 0.000 0.581 374 R N -0.060 120.328 120.500 -0.187 0.000 2.074 374 R HA 0.003 4.493 4.340 0.249 0.000 0.218 374 R C 2.072 178.213 176.300 -0.266 0.000 1.137 374 R CA 0.662 56.503 56.100 -0.431 0.000 0.998 374 R CB 0.257 30.021 30.300 -0.893 0.000 0.895 374 R HN 0.052 nan 8.270 nan 0.000 0.442 375 V N 1.346 121.053 119.914 -0.344 0.000 2.331 375 V HA 0.093 4.362 4.120 0.249 0.000 0.242 375 V C 1.007 177.034 176.094 -0.113 0.000 1.034 375 V CA 0.710 62.861 62.300 -0.249 0.000 1.027 375 V CB -0.532 30.997 31.823 -0.492 0.000 0.667 375 V HN 0.298 nan 8.190 nan 0.000 0.457 376 A N 1.984 124.736 122.820 -0.114 0.000 2.540 376 A HA -0.056 4.413 4.320 0.249 0.000 0.268 376 A C 0.609 178.193 177.584 0.000 0.000 1.061 376 A CA 0.465 52.472 52.037 -0.050 0.000 0.821 376 A CB -0.686 18.285 19.000 -0.048 0.000 0.970 376 A HN 0.517 nan 8.150 nan 0.000 0.524 377 R N 2.195 122.707 120.500 0.020 0.000 2.248 377 R HA 0.400 4.889 4.340 0.249 0.000 0.337 377 R C 0.199 176.532 176.300 0.055 0.000 1.085 377 R CA 0.728 56.859 56.100 0.051 0.000 0.934 377 R CB 0.557 30.894 30.300 0.063 0.000 1.034 377 R HN 0.900 nan 8.270 nan 0.000 0.465 378 A N 2.109 124.964 122.820 0.057 0.000 3.134 378 A HA 0.253 4.722 4.320 0.249 0.000 0.237 378 A C 0.436 178.050 177.584 0.050 0.000 1.233 378 A CA -0.372 51.697 52.037 0.052 0.000 1.112 378 A CB 0.275 19.296 19.000 0.035 0.000 1.365 378 A HN 0.794 nan 8.150 nan 0.000 0.796 379 G N -0.183 108.663 108.800 0.076 0.000 2.662 379 G HA2 0.323 4.433 3.960 0.249 0.000 0.207 379 G HA3 0.323 4.433 3.960 0.249 0.000 0.207 379 G C 1.220 176.166 174.900 0.076 0.000 1.154 379 G CA 0.571 45.717 45.100 0.077 0.000 0.837 379 G HN 0.368 nan 8.290 nan 0.000 0.580 380 R N -1.053 119.516 120.500 0.115 0.000 3.161 380 R HA 0.325 4.814 4.340 0.249 0.000 0.104 380 R C -0.223 176.109 176.300 0.053 0.000 1.197 380 R CA -0.767 55.371 56.100 0.063 0.000 0.965 380 R CB -0.985 29.372 30.300 0.094 0.000 0.892 380 R HN 0.202 nan 8.270 nan 0.000 0.388 381 F N 1.740 121.706 119.950 0.027 0.000 2.642 381 F HA 0.160 4.836 4.527 0.248 0.000 0.371 381 F C 1.495 177.310 175.800 0.025 0.000 1.120 381 F CA 0.870 58.883 58.000 0.022 0.000 1.331 381 F CB 0.051 39.060 39.000 0.016 0.000 1.044 381 F HN 0.262 nan 8.300 nan 0.000 0.594 382 G N 1.735 110.636 108.800 0.168 0.000 2.329 382 G HA2 0.568 4.677 3.960 0.249 0.000 0.309 382 G HA3 0.568 4.677 3.960 0.249 0.000 0.309 382 G C -0.504 174.468 174.900 0.120 0.000 1.110 382 G CA 0.030 45.199 45.100 0.114 0.000 0.923 382 G HN 0.848 nan 8.290 nan 0.000 0.430 383 T N -0.352 114.268 114.554 0.109 0.000 2.637 383 T HA 0.563 5.062 4.350 0.249 0.000 0.303 383 T C -0.013 174.738 174.700 0.086 0.000 1.288 383 T CA -0.920 61.238 62.100 0.097 0.000 1.040 383 T CB 1.637 70.564 68.868 0.098 0.000 1.644 383 T HN 0.412 nan 8.240 nan 0.000 0.480 384 K N -0.646 119.809 120.400 0.092 0.000 2.580 384 K HA 0.844 5.313 4.320 0.249 0.000 0.287 384 K C 0.164 176.822 176.600 0.097 0.000 1.005 384 K CA -0.701 55.636 56.287 0.084 0.000 1.200 384 K CB 0.590 33.147 32.500 0.095 0.000 1.568 384 K HN 1.048 nan 8.250 nan 0.000 0.685 385 G N -0.305 108.563 108.800 0.113 0.000 2.349 385 G HA2 0.429 4.538 3.960 0.249 0.000 0.294 385 G HA3 0.429 4.538 3.960 0.249 0.000 0.294 385 G C -2.431 172.540 174.900 0.118 0.000 1.380 385 G CA -0.691 44.473 45.100 0.105 0.000 0.811 385 G HN 0.235 nan 8.290 nan 0.000 0.519 386 L N 0.288 121.558 121.223 0.079 0.000 2.409 386 L HA 0.896 5.386 4.340 0.249 0.000 0.272 386 L C -0.215 176.648 176.870 -0.013 0.000 0.980 386 L CA -0.668 54.214 54.840 0.070 0.000 0.826 386 L CB 1.639 43.733 42.059 0.058 0.000 1.268 386 L HN 1.466 nan 8.230 nan 0.000 0.407 387 A N 6.587 129.414 122.820 0.013 0.000 2.340 387 A HA 0.774 5.244 4.320 0.249 0.000 0.297 387 A C -1.042 176.546 177.584 0.006 0.000 1.195 387 A CA -0.307 51.709 52.037 -0.034 0.000 0.769 387 A CB 0.429 19.430 19.000 0.002 0.000 1.163 387 A HN 0.620 nan 8.150 nan 0.000 0.472 388 I N 2.325 122.791 120.570 -0.174 0.000 2.378 388 I HA 0.384 4.703 4.170 0.249 0.000 0.291 388 I C -0.180 175.937 176.117 -0.000 0.000 0.992 388 I CA -0.208 61.039 61.300 -0.088 0.000 1.154 388 I CB 2.312 40.112 38.000 -0.334 0.000 1.315 388 I HN 0.528 nan 8.210 nan 0.000 0.448 389 T N 6.008 120.697 114.554 0.225 0.000 2.856 389 T HA 0.543 5.042 4.350 0.249 0.000 0.283 389 T C -0.396 174.601 174.700 0.496 0.000 1.008 389 T CA -0.357 61.914 62.100 0.285 0.000 0.997 389 T CB 1.100 70.177 68.868 0.348 0.000 0.992 389 T HN 0.185 nan 8.240 nan 0.000 0.454 390 F N 1.437 121.504 119.950 0.195 0.000 2.399 390 F HA 0.703 5.380 4.527 0.249 0.000 0.328 390 F C -0.011 175.841 175.800 0.086 0.000 1.084 390 F CA -1.076 57.000 58.000 0.126 0.000 1.053 390 F CB 1.624 40.639 39.000 0.025 0.000 1.209 390 F HN 0.098 nan 8.300 nan 0.000 0.502 391 V N 1.387 121.440 119.914 0.232 0.000 2.733 391 V HA 0.176 4.445 4.120 0.249 0.000 0.306 391 V C -0.328 175.793 176.094 0.044 0.000 1.084 391 V CA -0.464 61.904 62.300 0.112 0.000 0.905 391 V CB 1.930 33.797 31.823 0.074 0.000 1.010 391 V HN 0.856 nan 8.190 nan 0.000 0.424 392 S N 2.104 117.816 115.700 0.021 0.000 2.733 392 S HA 0.289 4.909 4.470 0.249 0.000 0.247 392 S C -0.240 174.358 174.600 -0.004 0.000 1.043 392 S CA -0.002 58.196 58.200 -0.004 0.000 1.066 392 S CB 0.190 63.380 63.200 -0.016 0.000 1.045 392 S HN 1.064 nan 8.310 nan 0.000 0.586 393 D N -0.360 120.039 120.400 -0.002 0.000 2.713 393 D HA 0.141 4.930 4.640 0.249 0.000 0.306 393 D C 0.267 176.560 176.300 -0.013 0.000 1.299 393 D CA -0.793 53.203 54.000 -0.006 0.000 0.823 393 D CB 0.075 40.874 40.800 -0.002 0.000 1.353 393 D HN 0.007 nan 8.370 nan 0.000 0.447 394 E N -0.271 119.920 120.200 -0.016 0.000 2.347 394 E HA -0.101 4.398 4.350 0.249 0.000 0.196 394 E C 0.719 177.306 176.600 -0.022 0.000 1.008 394 E CA 0.364 56.750 56.400 -0.023 0.000 0.852 394 E CB -0.372 29.315 29.700 -0.022 0.000 0.783 394 E HN 0.325 nan 8.360 nan 0.000 0.505 395 N N 1.803 120.496 118.700 -0.012 0.000 2.106 395 N HA -0.134 4.755 4.740 0.249 0.000 0.188 395 N C 1.296 176.802 175.510 -0.007 0.000 1.029 395 N CA 1.422 54.468 53.050 -0.008 0.000 0.848 395 N CB -0.180 38.307 38.487 0.001 0.000 1.007 395 N HN 0.239 nan 8.380 nan 0.000 0.423 396 D N 1.478 121.878 120.400 -0.000 0.000 2.117 396 D HA -0.051 4.738 4.640 0.249 0.000 0.198 396 D C 1.977 178.267 176.300 -0.017 0.000 0.982 396 D CA 0.860 54.865 54.000 0.009 0.000 0.828 396 D CB -0.325 40.492 40.800 0.028 0.000 0.967 396 D HN 0.181 nan 8.370 nan 0.000 0.464 397 A N 1.589 124.386 122.820 -0.039 0.000 1.873 397 A HA -0.276 4.193 4.320 0.249 0.000 0.218 397 A C 2.100 179.638 177.584 -0.075 0.000 1.193 397 A CA 2.283 54.274 52.037 -0.078 0.000 0.629 397 A CB -0.698 18.254 19.000 -0.080 0.000 0.826 397 A HN 0.223 nan 8.150 nan 0.000 0.447 398 K N -0.313 120.054 120.400 -0.055 0.000 2.044 398 K HA -0.182 4.287 4.320 0.249 0.000 0.210 398 K C 1.873 178.437 176.600 -0.060 0.000 1.049 398 K CA 2.008 58.262 56.287 -0.054 0.000 0.927 398 K CB -0.382 32.094 32.500 -0.039 0.000 0.713 398 K HN 0.539 nan 8.250 nan 0.000 0.443 399 I N 0.783 121.325 120.570 -0.046 0.000 2.226 399 I HA -0.258 4.061 4.170 0.249 0.000 0.245 399 I C 2.290 178.360 176.117 -0.077 0.000 1.100 399 I CA 0.535 61.809 61.300 -0.043 0.000 1.374 399 I CB -0.180 37.816 38.000 -0.007 0.000 1.057 399 I HN 0.226 nan 8.210 nan 0.000 0.413 400 L N 0.822 121.994 121.223 -0.086 0.000 2.217 400 L HA -0.095 4.394 4.340 0.249 0.000 0.211 400 L C 2.053 178.837 176.870 -0.144 0.000 1.107 400 L CA 1.669 56.428 54.840 -0.135 0.000 0.783 400 L CB -0.999 40.996 42.059 -0.108 0.000 0.919 400 L HN 0.211 nan 8.230 nan 0.000 0.442 401 N N -0.194 118.434 118.700 -0.121 0.000 2.270 401 N HA -0.141 4.749 4.740 0.249 0.000 0.181 401 N C 1.180 176.618 175.510 -0.120 0.000 1.016 401 N CA 1.276 54.259 53.050 -0.112 0.000 0.870 401 N CB -0.054 38.375 38.487 -0.096 0.000 0.979 401 N HN 0.389 nan 8.380 nan 0.000 0.431 402 D N 0.437 120.761 120.400 -0.127 0.000 2.219 402 D HA -0.054 4.736 4.640 0.249 0.000 0.205 402 D C 2.020 178.181 176.300 -0.231 0.000 0.970 402 D CA 0.376 54.281 54.000 -0.158 0.000 0.851 402 D CB -0.052 40.667 40.800 -0.136 0.000 0.943 402 D HN 0.042 nan 8.370 nan 0.000 0.488 403 V N 1.099 120.898 119.914 -0.192 0.000 2.427 403 V HA -0.221 4.048 4.120 0.249 0.000 0.248 403 V C 2.397 178.444 176.094 -0.078 0.000 1.051 403 V CA 1.473 63.687 62.300 -0.144 0.000 1.048 403 V CB -0.461 31.198 31.823 -0.273 0.000 0.666 403 V HN 0.203 nan 8.190 nan 0.000 0.456 404 Q N -0.536 119.205 119.800 -0.098 0.000 2.172 404 Q HA -0.160 4.329 4.340 0.249 0.000 0.200 404 Q C 1.827 177.780 176.000 -0.077 0.000 0.964 404 Q CA 1.383 57.154 55.803 -0.052 0.000 0.855 404 Q CB -0.120 28.585 28.738 -0.054 0.000 0.918 404 Q HN 0.652 nan 8.270 nan 0.000 0.444 405 D N 0.216 120.534 120.400 -0.136 0.000 2.144 405 D HA -0.045 4.744 4.640 0.249 0.000 0.207 405 D C 1.982 178.155 176.300 -0.211 0.000 0.970 405 D CA 0.574 54.489 54.000 -0.141 0.000 0.853 405 D CB -0.030 40.691 40.800 -0.132 0.000 1.007 405 D HN 0.078 nan 8.370 nan 0.000 0.469 406 R N 0.582 120.850 120.500 -0.386 0.000 2.113 406 R HA -0.079 4.410 4.340 0.249 0.000 0.231 406 R C 0.795 176.804 176.300 -0.485 0.000 1.129 406 R CA 0.733 56.490 56.100 -0.572 0.000 0.915 406 R CB -1.110 28.560 30.300 -1.049 0.000 0.837 406 R HN 0.235 nan 8.270 nan 0.000 0.430 407 F N 2.310 122.244 119.950 -0.026 0.000 2.413 407 F HA 0.177 4.853 4.527 0.247 0.000 0.359 407 F C 0.625 176.415 175.800 -0.017 0.000 1.122 407 F CA -0.534 57.462 58.000 -0.007 0.000 1.160 407 F CB 0.358 39.360 39.000 0.004 0.000 1.146 407 F HN -0.072 nan 8.300 nan 0.000 0.514 408 E N 3.544 123.804 120.200 0.101 0.000 2.127 408 E HA 0.162 4.662 4.350 0.249 0.000 0.295 408 E C -0.306 176.336 176.600 0.070 0.000 1.155 408 E CA -0.109 56.322 56.400 0.051 0.000 1.201 408 E CB -0.061 29.660 29.700 0.034 0.000 1.083 408 E HN 0.365 nan 8.360 nan 0.000 0.472 409 V N 1.351 121.311 119.914 0.077 0.000 3.158 409 V HA 0.362 4.631 4.120 0.249 0.000 0.315 409 V C -0.155 175.952 176.094 0.021 0.000 1.148 409 V CA -1.200 61.132 62.300 0.054 0.000 1.042 409 V CB 2.316 34.185 31.823 0.077 0.000 1.101 409 V HN 0.350 nan 8.190 nan 0.000 0.448 410 N N 0.240 118.938 118.700 -0.003 0.000 2.272 410 N HA 0.679 5.568 4.740 0.249 0.000 0.305 410 N C -1.450 174.048 175.510 -0.020 0.000 1.103 410 N CA -0.512 52.534 53.050 -0.007 0.000 0.791 410 N CB 1.612 40.094 38.487 -0.010 0.000 1.356 410 N HN 0.636 nan 8.380 nan 0.000 0.486 411 I N 1.839 122.426 120.570 0.029 0.000 2.517 411 I HA 0.223 4.542 4.170 0.249 0.000 0.280 411 I C -0.227 176.041 176.117 0.251 0.000 1.061 411 I CA -0.569 60.776 61.300 0.075 0.000 1.091 411 I CB 1.408 39.475 38.000 0.112 0.000 1.205 411 I HN 0.550 nan 8.210 nan 0.000 0.459 412 S N 3.215 118.994 115.700 0.131 0.000 2.693 412 S HA 0.454 5.073 4.470 0.249 0.000 0.276 412 S C -0.157 174.334 174.600 -0.181 0.000 1.192 412 S CA -0.758 57.540 58.200 0.163 0.000 0.994 412 S CB 1.716 64.974 63.200 0.097 0.000 1.012 412 S HN 0.628 nan 8.310 nan 0.000 0.550 413 E N -0.333 119.502 120.200 -0.608 0.000 2.398 413 E HA 0.184 4.683 4.350 0.249 0.000 0.263 413 E C -0.528 175.889 176.600 -0.304 0.000 1.046 413 E CA -0.681 55.081 56.400 -1.064 0.000 0.908 413 E CB 0.354 29.672 29.700 -0.636 0.000 0.963 413 E HN 0.523 nan 8.360 nan 0.000 0.431 414 L N 6.413 127.476 121.223 -0.266 0.000 2.490 414 L HA 0.136 4.625 4.340 0.249 0.000 0.274 414 L C -1.818 174.933 176.870 -0.198 0.000 1.201 414 L CA -0.452 54.245 54.840 -0.239 0.000 0.869 414 L CB 0.355 42.321 42.059 -0.156 0.000 1.123 414 L HN 0.671 nan 8.230 nan 0.000 0.484 415 P HA 0.218 nan 4.420 nan 0.000 0.301 415 P C -1.068 176.175 177.300 -0.095 0.000 1.369 415 P CA -0.024 63.002 63.100 -0.123 0.000 0.836 415 P CB 0.317 31.966 31.700 -0.084 0.000 2.095 416 D N -1.724 118.632 120.400 -0.073 0.000 3.579 416 D HA -0.096 4.693 4.640 0.249 0.000 0.236 416 D C 0.429 176.718 176.300 -0.019 0.000 1.020 416 D CA 0.425 54.400 54.000 -0.042 0.000 1.030 416 D CB -1.302 39.475 40.800 -0.039 0.000 0.902 416 D HN 0.384 nan 8.370 nan 0.000 0.409 417 E N 1.381 121.575 120.200 -0.008 0.000 2.044 417 E HA 0.080 4.579 4.350 0.249 0.000 0.209 417 E C 1.454 178.056 176.600 0.004 0.000 0.917 417 E CA 0.739 57.139 56.400 0.001 0.000 0.963 417 E CB 0.095 29.799 29.700 0.007 0.000 0.919 417 E HN 0.584 nan 8.360 nan 0.000 0.528 418 I N 0.545 121.119 120.570 0.007 0.000 4.139 418 I HA 0.100 4.419 4.170 0.249 0.000 0.335 418 I C 0.539 176.661 176.117 0.009 0.000 1.327 418 I CA -0.366 60.939 61.300 0.008 0.000 1.112 418 I CB 0.226 38.232 38.000 0.010 0.000 1.058 418 I HN 0.128 nan 8.210 nan 0.000 0.396 419 D N 1.678 122.084 120.400 0.009 0.000 2.463 419 D HA 0.370 5.159 4.640 0.249 0.000 0.247 419 D C 0.908 177.211 176.300 0.006 0.000 1.240 419 D CA -0.064 53.943 54.000 0.011 0.000 1.151 419 D CB 0.975 41.786 40.800 0.017 0.000 1.180 419 D HN -0.053 nan 8.370 nan 0.000 0.532 420 I N -2.647 117.926 120.570 0.004 0.000 1.654 420 I HA 0.209 4.528 4.170 0.249 0.000 0.336 420 I C -1.125 174.986 176.117 -0.010 0.000 0.435 420 I CA -0.251 61.046 61.300 -0.006 0.000 3.263 420 I CB 0.147 38.145 38.000 -0.003 0.000 1.570 420 I HN 0.467 nan 8.210 nan 0.000 0.543 421 S N -0.047 115.651 115.700 -0.003 0.000 2.232 421 S HA 0.280 4.899 4.470 0.249 0.000 0.288 421 S C -0.412 174.169 174.600 -0.031 0.000 0.681 421 S CA 0.137 58.350 58.200 0.022 0.000 0.814 421 S CB -0.096 63.100 63.200 -0.006 0.000 1.227 421 S HN 0.901 nan 8.310 nan 0.000 0.439 422 S N 1.535 117.197 115.700 -0.064 0.000 2.784 422 S HA 0.346 4.966 4.470 0.249 0.000 0.266 422 S C 0.534 174.833 174.600 -0.502 0.000 1.079 422 S CA 0.778 58.824 58.200 -0.258 0.000 0.989 422 S CB -0.470 62.648 63.200 -0.138 0.000 0.926 422 S HN 2.005 nan 8.310 nan 0.000 0.497 423 Y N 0.000 120.318 120.300 0.030 0.000 2.660 423 Y HA 0.000 4.699 4.550 0.248 0.000 0.201 423 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 423 Y CB 0.000 38.481 38.460 0.034 0.000 1.050 423 Y HN 0.000 nan 8.280 nan 0.000 0.758