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 2vx2_1_C DATA FIRST_RESID 45 DATA SEQUENCE PRPTSARQLD GIRNIVLSNP KKRNTLSLAM LKSLQSDILH DADSNDLKVI DATA SEQUENCE IISAEGPVFS SGHDLKELTE EQGRDYHAEV FQTCSKVMMH IRNHPVPVIA DATA SEQUENCE MVNGLATAAG CQLVASCDIA VASDKSSFAT PGVNVGLFCS TPGVALARAV DATA SEQUENCE PRKVALEMLF TGEPISAQEA LLHGLLSKVV PEAELQEETM RIARKIASLS DATA SEQUENCE RPVVSLGKAT FYKQLPQDLG TAYYLTSQAM VDNLALRDGQ EGITAFLQKR DATA SEQUENCE KPVWSH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 45 P C 0.000 177.290 177.300 -0.017 0.000 1.155 45 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 45 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 46 R N 1.259 121.748 120.500 -0.020 0.000 2.633 46 R HA 0.471 4.811 4.340 0.000 0.000 0.256 46 R C -2.246 174.039 176.300 -0.026 0.000 1.131 46 R CA -0.485 55.601 56.100 -0.023 0.000 0.994 46 R CB 2.446 32.729 30.300 -0.027 0.000 1.261 46 R HN 0.448 nan 8.270 nan 0.000 0.446 47 P HA -0.001 nan 4.420 nan 0.000 0.231 47 P C -0.116 177.158 177.300 -0.043 0.000 1.168 47 P CA 0.662 63.743 63.100 -0.032 0.000 0.779 47 P CB 0.390 32.074 31.700 -0.027 0.000 0.844 48 T N -2.078 112.452 114.554 -0.041 0.000 2.885 48 T HA 0.599 4.950 4.350 0.000 0.000 0.285 48 T C -0.202 174.473 174.700 -0.042 0.000 1.019 48 T CA -0.704 61.368 62.100 -0.047 0.000 1.010 48 T CB 1.886 70.728 68.868 -0.044 0.000 1.022 48 T HN 0.041 nan 8.240 nan 0.000 0.466 49 S N 0.608 116.283 115.700 -0.041 0.000 2.503 49 S HA 0.863 5.333 4.470 0.000 0.000 0.301 49 S C -0.553 174.027 174.600 -0.034 0.000 1.087 49 S CA -1.011 57.166 58.200 -0.037 0.000 1.042 49 S CB 1.489 64.669 63.200 -0.032 0.000 1.043 49 S HN 1.387 nan 8.310 nan 0.000 0.489 50 A N 1.979 124.778 122.820 -0.036 0.000 2.414 50 A HA 0.915 5.235 4.320 0.000 0.000 0.306 50 A C -0.422 177.147 177.584 -0.025 0.000 1.054 50 A CA -0.984 51.035 52.037 -0.029 0.000 0.724 50 A CB 1.596 20.575 19.000 -0.035 0.000 1.267 50 A HN 1.031 nan 8.150 nan 0.000 0.418 51 R N 1.205 121.698 120.500 -0.012 0.000 2.566 51 R HA 0.545 4.885 4.340 0.000 0.000 0.271 51 R C -1.620 174.684 176.300 0.005 0.000 1.071 51 R CA -0.276 55.821 56.100 -0.005 0.000 0.915 51 R CB 1.580 31.877 30.300 -0.005 0.000 1.228 51 R HN 0.843 nan 8.270 nan 0.000 0.449 52 Q N 4.070 123.877 119.800 0.012 0.000 2.337 52 Q HA 0.575 4.915 4.340 0.000 0.000 0.270 52 Q C -2.010 174.000 176.000 0.016 0.000 1.043 52 Q CA -0.983 54.830 55.803 0.018 0.000 0.794 52 Q CB 1.816 30.573 28.738 0.032 0.000 1.281 52 Q HN 0.496 nan 8.270 nan 0.000 0.446 53 L N 4.357 125.589 121.223 0.014 0.000 2.614 53 L HA 0.353 4.693 4.340 0.000 0.000 0.264 53 L C -1.549 175.329 176.870 0.014 0.000 0.940 53 L CA 0.095 54.944 54.840 0.014 0.000 0.903 53 L CB 1.798 43.864 42.059 0.012 0.000 1.306 53 L HN 0.823 nan 8.230 nan 0.000 0.410 54 D N 4.550 124.959 120.400 0.016 0.000 2.699 54 D HA -0.166 4.474 4.640 0.000 0.000 0.239 54 D C 1.107 177.415 176.300 0.014 0.000 1.136 54 D CA 1.746 55.757 54.000 0.019 0.000 0.668 54 D CB -1.019 39.795 40.800 0.024 0.000 1.060 54 D HN 1.405 nan 8.370 nan 0.000 0.429 55 G N -0.803 108.000 108.800 0.005 0.000 2.179 55 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 55 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 55 G C 0.372 175.271 174.900 -0.002 0.000 0.977 55 G CA 0.363 45.459 45.100 -0.007 0.000 0.641 55 G HN 0.556 nan 8.290 nan 0.000 0.533 56 I N 0.760 121.333 120.570 0.005 0.000 2.355 56 I HA 0.413 4.584 4.170 0.000 0.000 0.288 56 I C 0.531 176.652 176.117 0.007 0.000 0.999 56 I CA -0.824 60.479 61.300 0.005 0.000 1.163 56 I CB 1.624 39.629 38.000 0.008 0.000 1.316 56 I HN 0.093 nan 8.210 nan 0.000 0.454 57 R N 5.354 125.856 120.500 0.004 0.000 2.255 57 R HA 0.303 4.643 4.340 0.000 0.000 0.326 57 R C -0.695 175.605 176.300 -0.000 0.000 0.986 57 R CA -0.507 55.597 56.100 0.006 0.000 0.847 57 R CB 0.832 31.138 30.300 0.010 0.000 1.111 57 R HN 0.545 nan 8.270 nan 0.000 0.452 58 N N 5.465 124.166 118.700 0.003 0.000 2.444 58 N HA 0.260 5.000 4.740 0.000 0.000 0.262 58 N C -0.971 174.537 175.510 -0.002 0.000 0.974 58 N CA -0.368 52.684 53.050 0.003 0.000 0.933 58 N CB 1.022 39.513 38.487 0.007 0.000 1.137 58 N HN 0.563 nan 8.380 nan 0.000 0.498 59 I N 3.234 123.801 120.570 -0.004 0.000 2.328 59 I HA 0.245 4.415 4.170 0.000 0.000 0.287 59 I C -0.132 175.972 176.117 -0.021 0.000 1.012 59 I CA -0.897 60.395 61.300 -0.014 0.000 1.195 59 I CB 1.355 39.347 38.000 -0.013 0.000 1.350 59 I HN -0.006 nan 8.210 nan 0.000 0.464 60 V N 7.235 127.129 119.914 -0.033 0.000 2.394 60 V HA 0.311 4.431 4.120 0.000 0.000 0.282 60 V C 0.364 176.408 176.094 -0.085 0.000 1.031 60 V CA -0.684 61.586 62.300 -0.051 0.000 0.881 60 V CB 1.536 33.339 31.823 -0.034 0.000 0.982 60 V HN 0.501 nan 8.190 nan 0.000 0.451 61 L N 4.174 125.309 121.223 -0.146 0.000 2.418 61 L HA 0.265 4.605 4.340 0.000 0.000 0.274 61 L C 0.595 177.391 176.870 -0.124 0.000 1.135 61 L CA 0.320 55.060 54.840 -0.167 0.000 0.870 61 L CB 0.720 42.606 42.059 -0.289 0.000 1.154 61 L HN 0.681 nan 8.230 nan 0.000 0.462 62 S N 2.387 118.034 115.700 -0.088 0.000 2.499 62 S HA 0.200 4.670 4.470 0.000 0.000 0.238 62 S C 0.182 174.751 174.600 -0.053 0.000 1.205 62 S CA -0.424 57.739 58.200 -0.063 0.000 1.203 62 S CB -0.259 62.912 63.200 -0.047 0.000 0.954 62 S HN 0.549 nan 8.310 nan 0.000 0.484 63 N N 2.514 121.178 118.700 -0.060 0.000 2.679 63 N HA 0.242 4.982 4.740 0.000 0.000 0.302 63 N C -2.196 173.287 175.510 -0.045 0.000 1.941 63 N CA -1.733 51.290 53.050 -0.045 0.000 0.875 63 N CB 1.098 39.560 38.487 -0.041 0.000 1.278 63 N HN 0.141 nan 8.380 nan 0.000 0.490 64 P HA -0.123 nan 4.420 nan 0.000 0.220 64 P C 0.985 178.269 177.300 -0.027 0.000 1.148 64 P CA 1.006 64.084 63.100 -0.037 0.000 0.803 64 P CB 0.617 32.298 31.700 -0.032 0.000 0.782 65 K N 0.323 120.709 120.400 -0.022 0.000 2.147 65 K HA -0.073 4.247 4.320 0.000 0.000 0.205 65 K C 1.623 178.214 176.600 -0.015 0.000 1.049 65 K CA 1.059 57.336 56.287 -0.016 0.000 0.936 65 K CB -0.119 32.373 32.500 -0.013 0.000 0.722 65 K HN 0.241 nan 8.250 nan 0.000 0.446 66 K N 0.657 121.046 120.400 -0.018 0.000 2.446 66 K HA 0.151 4.471 4.320 0.000 0.000 0.203 66 K C -0.401 176.188 176.600 -0.018 0.000 1.027 66 K CA -0.084 56.195 56.287 -0.014 0.000 1.166 66 K CB 0.439 32.932 32.500 -0.011 0.000 0.869 66 K HN 0.088 nan 8.250 nan 0.000 0.504 67 R N 1.023 121.508 120.500 -0.024 0.000 3.627 67 R HA -0.187 4.153 4.340 0.000 0.000 0.281 67 R C -0.722 175.549 176.300 -0.048 0.000 1.140 67 R CA 0.494 56.576 56.100 -0.030 0.000 0.761 67 R CB -2.127 28.162 30.300 -0.018 0.000 1.181 67 R HN 0.410 nan 8.270 nan 0.000 0.472 68 N N -1.057 117.606 118.700 -0.062 0.000 2.740 68 N HA -0.161 4.579 4.740 0.000 0.000 0.248 68 N C -0.170 175.291 175.510 -0.082 0.000 1.062 68 N CA 1.835 54.827 53.050 -0.096 0.000 0.704 68 N CB -0.881 37.504 38.487 -0.170 0.000 0.968 68 N HN 0.443 nan 8.380 nan 0.000 0.547 69 T N 0.585 115.113 114.554 -0.043 0.000 2.902 69 T HA 0.158 4.508 4.350 0.000 0.000 0.301 69 T C 1.235 175.928 174.700 -0.011 0.000 1.012 69 T CA -0.200 61.889 62.100 -0.018 0.000 1.151 69 T CB 0.258 69.130 68.868 0.007 0.000 0.946 69 T HN 0.184 nan 8.240 nan 0.000 0.542 70 L N 5.835 127.055 121.223 -0.005 0.000 2.416 70 L HA 0.171 4.511 4.340 0.000 0.000 0.243 70 L C 1.365 178.321 176.870 0.144 0.000 1.373 70 L CA -0.633 54.230 54.840 0.038 0.000 1.227 70 L CB -0.956 41.091 42.059 -0.021 0.000 1.428 70 L HN 0.692 nan 8.230 nan 0.000 0.425 71 S N -0.369 115.376 115.700 0.074 0.000 2.589 71 S HA 0.047 4.517 4.470 0.000 0.000 0.265 71 S C 1.078 175.696 174.600 0.030 0.000 1.342 71 S CA -0.724 57.511 58.200 0.059 0.000 1.005 71 S CB 1.412 64.637 63.200 0.041 0.000 0.909 71 S HN 0.383 nan 8.310 nan 0.000 0.555 72 L N 1.677 122.891 121.223 -0.015 0.000 2.079 72 L HA -0.011 4.329 4.340 0.000 0.000 0.210 72 L C 2.576 179.433 176.870 -0.021 0.000 1.081 72 L CA 2.402 57.203 54.840 -0.064 0.000 0.752 72 L CB -1.703 40.268 42.059 -0.147 0.000 0.896 72 L HN 0.946 nan 8.230 nan 0.000 0.433 73 A N -0.829 121.993 122.820 0.003 0.000 1.858 73 A HA -0.274 4.046 4.320 0.000 0.000 0.216 73 A C 2.352 179.936 177.584 0.001 0.000 1.190 73 A CA 2.230 54.270 52.037 0.005 0.000 0.617 73 A CB -0.772 18.236 19.000 0.014 0.000 0.827 73 A HN 0.543 nan 8.150 nan 0.000 0.443 74 M N -0.100 119.501 119.600 0.001 0.000 2.106 74 M HA -0.118 4.362 4.480 0.000 0.000 0.259 74 M C 1.814 178.114 176.300 -0.001 0.000 1.068 74 M CA 1.680 56.976 55.300 -0.007 0.000 1.100 74 M CB -0.658 31.936 32.600 -0.011 0.000 1.351 74 M HN 0.357 nan 8.290 nan 0.000 0.404 75 L N -0.573 120.658 121.223 0.014 0.000 2.046 75 L HA -0.229 4.111 4.340 0.000 0.000 0.208 75 L C 2.397 179.281 176.870 0.024 0.000 1.077 75 L CA 1.449 56.306 54.840 0.029 0.000 0.747 75 L CB -0.640 41.444 42.059 0.042 0.000 0.896 75 L HN 0.320 nan 8.230 nan 0.000 0.432 76 K N -1.029 119.378 120.400 0.011 0.000 2.103 76 K HA -0.121 4.199 4.320 0.000 0.000 0.204 76 K C 2.397 179.000 176.600 0.006 0.000 1.052 76 K CA 1.253 57.546 56.287 0.010 0.000 0.945 76 K CB -0.105 32.395 32.500 0.000 0.000 0.722 76 K HN 0.095 nan 8.250 nan 0.000 0.443 77 S N 1.199 116.898 115.700 -0.001 0.000 2.356 77 S HA -0.128 4.342 4.470 0.000 0.000 0.223 77 S C 1.899 176.495 174.600 -0.007 0.000 1.032 77 S CA 0.890 59.084 58.200 -0.010 0.000 1.005 77 S CB -0.190 63.000 63.200 -0.017 0.000 0.867 77 S HN 0.178 nan 8.310 nan 0.000 0.449 78 L N 2.114 123.335 121.223 -0.003 0.000 1.970 78 L HA -0.119 4.221 4.340 0.000 0.000 0.212 78 L C 2.545 179.429 176.870 0.022 0.000 1.071 78 L CA 2.529 57.372 54.840 0.005 0.000 0.751 78 L CB -1.291 40.772 42.059 0.008 0.000 0.889 78 L HN 0.467 nan 8.230 nan 0.000 0.432 79 Q N -1.364 118.457 119.800 0.036 0.000 2.133 79 Q HA -0.290 4.050 4.340 0.000 0.000 0.208 79 Q C 2.376 178.379 176.000 0.005 0.000 0.991 79 Q CA 2.537 58.364 55.803 0.041 0.000 0.867 79 Q CB -0.314 28.458 28.738 0.058 0.000 0.911 79 Q HN 0.615 nan 8.270 nan 0.000 0.417 80 S N -0.183 115.522 115.700 0.008 0.000 2.368 80 S HA -0.152 4.318 4.470 0.000 0.000 0.224 80 S C 1.348 175.970 174.600 0.036 0.000 1.029 80 S CA 1.494 59.701 58.200 0.012 0.000 0.988 80 S CB -0.306 62.896 63.200 0.004 0.000 0.838 80 S HN 0.474 nan 8.310 nan 0.000 0.462 81 D N 1.013 121.425 120.400 0.020 0.000 2.178 81 D HA 0.018 4.658 4.640 0.000 0.000 0.202 81 D C 1.845 178.185 176.300 0.066 0.000 0.974 81 D CA 0.846 54.862 54.000 0.028 0.000 0.841 81 D CB -0.255 40.542 40.800 -0.004 0.000 0.953 81 D HN 0.468 nan 8.370 nan 0.000 0.478 82 I N 0.350 120.952 120.570 0.054 0.000 2.233 82 I HA -0.179 3.991 4.170 0.000 0.000 0.243 82 I C 2.294 178.518 176.117 0.179 0.000 1.093 82 I CA 0.658 62.004 61.300 0.077 0.000 1.380 82 I CB -0.045 37.992 38.000 0.061 0.000 1.067 82 I HN -0.061 nan 8.210 nan 0.000 0.413 83 L N -0.437 120.827 121.223 0.068 0.000 2.217 83 L HA -0.118 4.223 4.340 0.000 0.000 0.211 83 L C 1.445 178.333 176.870 0.030 0.000 1.107 83 L CA 0.239 55.075 54.840 -0.006 0.000 0.783 83 L CB -0.725 41.249 42.059 -0.143 0.000 0.919 83 L HN 0.333 nan 8.230 nan 0.000 0.442 84 H N 2.536 121.604 119.070 -0.003 0.000 3.216 84 H HA -0.160 4.397 4.556 0.000 0.000 0.283 84 H C -0.038 175.294 175.328 0.007 0.000 0.921 84 H CA 0.592 56.638 56.048 -0.003 0.000 1.419 84 H CB 0.126 29.887 29.762 -0.000 0.000 1.460 84 H HN 0.227 nan 8.280 nan 0.000 0.553 85 D N 2.922 123.014 120.400 -0.514 0.000 2.708 85 D HA -0.193 4.447 4.640 0.000 0.000 0.236 85 D C 1.027 177.233 176.300 -0.157 0.000 1.146 85 D CA 0.812 54.577 54.000 -0.391 0.000 0.662 85 D CB -1.004 39.491 40.800 -0.509 0.000 1.059 85 D HN 0.802 nan 8.370 nan 0.000 0.428 86 A N -0.067 122.682 122.820 -0.118 0.000 2.014 86 A HA -0.141 4.179 4.320 0.000 0.000 0.218 86 A C 1.642 179.165 177.584 -0.102 0.000 1.163 86 A CA 1.072 53.057 52.037 -0.086 0.000 0.652 86 A CB 0.243 19.084 19.000 -0.265 0.000 0.808 86 A HN 0.190 nan 8.150 nan 0.000 0.449 87 D N -0.144 120.193 120.400 -0.105 0.000 2.340 87 D HA 0.089 4.729 4.640 0.000 0.000 0.217 87 D C 0.432 176.699 176.300 -0.055 0.000 1.081 87 D CA 0.224 54.178 54.000 -0.077 0.000 0.842 87 D CB 0.120 40.877 40.800 -0.073 0.000 0.934 87 D HN 0.282 nan 8.370 nan 0.000 0.511 88 S N 0.955 116.620 115.700 -0.058 0.000 2.549 88 S HA 0.008 4.478 4.470 0.000 0.000 0.283 88 S C 1.354 175.930 174.600 -0.040 0.000 1.320 88 S CA -0.423 57.749 58.200 -0.047 0.000 1.058 88 S CB 0.576 63.746 63.200 -0.049 0.000 0.882 88 S HN 0.045 nan 8.310 nan 0.000 0.498 89 N N 3.591 122.267 118.700 -0.039 0.000 2.520 89 N HA -0.077 4.663 4.740 0.000 0.000 0.185 89 N C 0.455 175.897 175.510 -0.114 0.000 1.068 89 N CA 0.731 53.739 53.050 -0.070 0.000 0.911 89 N CB -0.149 38.317 38.487 -0.035 0.000 0.961 89 N HN 0.647 nan 8.380 nan 0.000 0.446 90 D N 0.541 120.902 120.400 -0.066 0.000 2.277 90 D HA -0.027 4.613 4.640 0.000 0.000 0.208 90 D C 0.639 176.909 176.300 -0.050 0.000 0.962 90 D CA 0.173 54.139 54.000 -0.056 0.000 0.865 90 D CB 0.063 40.851 40.800 -0.020 0.000 0.939 90 D HN 0.160 nan 8.370 nan 0.000 0.510 91 L N 1.156 122.357 121.223 -0.036 0.000 2.281 91 L HA 0.160 4.500 4.340 0.000 0.000 0.285 91 L C 0.810 177.662 176.870 -0.029 0.000 1.074 91 L CA 0.164 54.997 54.840 -0.011 0.000 0.817 91 L CB 0.805 42.881 42.059 0.028 0.000 1.168 91 L HN -0.358 nan 8.230 nan 0.000 0.434 92 K N 4.022 124.404 120.400 -0.029 0.000 2.436 92 K HA 0.406 4.726 4.320 0.000 0.000 0.198 92 K C -0.779 175.813 176.600 -0.014 0.000 1.174 92 K CA 0.254 56.519 56.287 -0.037 0.000 0.951 92 K CB 0.926 33.399 32.500 -0.045 0.000 1.040 92 K HN 0.388 nan 8.250 nan 0.000 0.536 93 V N 1.206 121.113 119.914 -0.011 0.000 2.971 93 V HA 0.366 4.486 4.120 0.000 0.000 0.281 93 V C -1.946 174.129 176.094 -0.032 0.000 1.470 93 V CA -0.841 61.446 62.300 -0.021 0.000 0.966 93 V CB 1.909 33.723 31.823 -0.015 0.000 1.156 93 V HN 0.034 nan 8.190 nan 0.000 0.441 94 I N 6.651 127.183 120.570 -0.063 0.000 2.354 94 I HA 0.535 4.705 4.170 0.000 0.000 0.292 94 I C -0.461 175.633 176.117 -0.038 0.000 0.989 94 I CA -0.505 60.752 61.300 -0.071 0.000 1.188 94 I CB 1.768 39.674 38.000 -0.157 0.000 1.342 94 I HN 0.438 nan 8.210 nan 0.000 0.457 95 I N 7.085 127.648 120.570 -0.011 0.000 2.354 95 I HA 0.393 4.563 4.170 0.000 0.000 0.292 95 I C -0.331 175.806 176.117 0.033 0.000 0.989 95 I CA -0.404 60.905 61.300 0.016 0.000 1.188 95 I CB 1.559 39.573 38.000 0.023 0.000 1.342 95 I HN 0.368 nan 8.210 nan 0.000 0.457 96 I N 6.181 126.794 120.570 0.072 0.000 2.328 96 I HA 0.293 4.463 4.170 0.000 0.000 0.287 96 I C 0.160 176.396 176.117 0.199 0.000 1.012 96 I CA 0.008 61.373 61.300 0.107 0.000 1.195 96 I CB 1.065 39.147 38.000 0.138 0.000 1.350 96 I HN 0.641 nan 8.210 nan 0.000 0.464 97 S N 4.836 120.611 115.700 0.126 0.000 2.798 97 S HA 0.944 5.414 4.470 0.000 0.000 0.312 97 S C -0.482 174.097 174.600 -0.034 0.000 1.122 97 S CA -0.877 57.425 58.200 0.170 0.000 0.949 97 S CB 2.306 65.573 63.200 0.112 0.000 1.235 97 S HN 0.636 nan 8.310 nan 0.000 0.552 98 A N -0.070 122.734 122.820 -0.027 0.000 2.435 98 A HA 0.701 5.021 4.320 0.000 0.000 0.304 98 A C -0.830 176.723 177.584 -0.053 0.000 1.064 98 A CA -0.688 51.253 52.037 -0.160 0.000 0.727 98 A CB 1.122 19.932 19.000 -0.316 0.000 1.284 98 A HN 0.840 nan 8.150 nan 0.000 0.415 99 E N 0.762 120.918 120.200 -0.073 0.000 2.257 99 E HA 0.458 4.808 4.350 0.000 0.000 0.278 99 E C 0.711 177.289 176.600 -0.037 0.000 1.049 99 E CA 1.351 57.725 56.400 -0.042 0.000 0.876 99 E CB 0.507 30.180 29.700 -0.046 0.000 1.035 99 E HN 1.623 nan 8.360 nan 0.000 0.419 100 G N 4.666 113.457 108.800 -0.016 0.000 2.582 100 G HA2 -0.187 3.773 3.960 0.000 0.000 0.222 100 G HA3 -0.187 3.773 3.960 0.000 0.000 0.222 100 G C -1.978 172.921 174.900 -0.001 0.000 1.311 100 G CA -0.344 44.749 45.100 -0.012 0.000 0.915 100 G HN 0.548 nan 8.290 nan 0.000 0.528 101 P HA 0.245 nan 4.420 nan 0.000 0.240 101 P C 0.401 177.698 177.300 -0.005 0.000 1.190 101 P CA 0.678 63.775 63.100 -0.005 0.000 0.781 101 P CB 0.350 32.044 31.700 -0.011 0.000 0.931 102 V N 1.438 121.350 119.914 -0.003 0.000 2.357 102 V HA 0.143 4.263 4.120 0.000 0.000 0.284 102 V C 1.247 177.363 176.094 0.036 0.000 1.018 102 V CA -0.624 61.680 62.300 0.007 0.000 0.841 102 V CB 0.939 32.756 31.823 -0.011 0.000 0.991 102 V HN -0.104 nan 8.190 nan 0.000 0.437 103 F N 3.780 123.686 119.950 -0.073 0.000 2.046 103 F HA -0.043 4.484 4.527 0.000 0.000 0.297 103 F C 1.255 177.033 175.800 -0.037 0.000 1.123 103 F CA 2.129 60.099 58.000 -0.050 0.000 1.199 103 F CB 0.363 39.331 39.000 -0.052 0.000 0.972 103 F HN 0.568 nan 8.300 nan 0.000 0.474 104 S N -1.816 113.936 115.700 0.085 0.000 2.556 104 S HA 0.305 4.776 4.470 0.000 0.000 0.280 104 S C 0.208 174.830 174.600 0.035 0.000 1.141 104 S CA -0.207 57.982 58.200 -0.018 0.000 0.883 104 S CB 0.856 64.013 63.200 -0.071 0.000 1.103 104 S HN 0.339 nan 8.310 nan 0.000 0.453 105 S N 2.318 118.015 115.700 -0.005 0.000 2.558 105 S HA 0.557 5.027 4.470 0.000 0.000 0.217 105 S C 1.316 175.910 174.600 -0.011 0.000 0.975 105 S CA 0.598 58.797 58.200 -0.002 0.000 0.912 105 S CB -0.528 62.669 63.200 -0.004 0.000 0.776 105 S HN 2.167 nan 8.310 nan 0.000 0.526 106 G N 1.251 110.027 108.800 -0.039 0.000 2.548 106 G HA2 -0.116 3.844 3.960 0.000 0.000 0.208 106 G HA3 -0.116 3.844 3.960 0.000 0.000 0.208 106 G C -0.799 174.043 174.900 -0.096 0.000 1.308 106 G CA -0.622 44.409 45.100 -0.116 0.000 0.924 106 G HN 0.462 nan 8.290 nan 0.000 0.540 107 H N 0.788 119.892 119.070 0.056 0.000 2.771 107 H HA 0.300 4.856 4.556 0.000 0.000 0.364 107 H C 0.302 175.642 175.328 0.020 0.000 1.133 107 H CA 0.502 56.568 56.048 0.030 0.000 1.423 107 H CB 0.746 30.529 29.762 0.035 0.000 1.425 107 H HN 0.518 nan 8.280 nan 0.000 0.606 108 D N 2.343 122.834 120.400 0.152 0.000 2.342 108 D HA -0.028 4.612 4.640 0.000 0.000 0.260 108 D C 1.177 177.525 176.300 0.080 0.000 1.278 108 D CA 0.034 54.087 54.000 0.088 0.000 0.910 108 D CB 0.271 41.112 40.800 0.069 0.000 1.079 108 D HN 0.415 nan 8.370 nan 0.000 0.496 109 L N 3.761 125.026 121.223 0.071 0.000 2.275 109 L HA -0.128 4.212 4.340 0.000 0.000 0.215 109 L C 2.332 179.229 176.870 0.044 0.000 1.119 109 L CA 0.616 55.492 54.840 0.060 0.000 0.790 109 L CB -0.209 41.883 42.059 0.055 0.000 0.919 109 L HN 0.315 nan 8.230 nan 0.000 0.443 110 K N 0.490 120.916 120.400 0.043 0.000 2.211 110 K HA -0.177 4.143 4.320 0.000 0.000 0.204 110 K C 1.707 178.338 176.600 0.052 0.000 1.047 110 K CA 1.191 57.500 56.287 0.037 0.000 0.935 110 K CB -0.104 32.413 32.500 0.027 0.000 0.728 110 K HN 0.489 nan 8.250 nan 0.000 0.452 111 E N 0.315 120.565 120.200 0.084 0.000 2.358 111 E HA -0.032 4.318 4.350 0.000 0.000 0.195 111 E C 1.086 177.815 176.600 0.215 0.000 1.010 111 E CA 0.375 56.884 56.400 0.180 0.000 0.856 111 E CB 0.132 29.975 29.700 0.239 0.000 0.795 111 E HN 0.225 nan 8.360 nan 0.000 0.504 112 L N 1.023 122.282 121.223 0.059 0.000 2.818 112 L HA 0.140 4.480 4.340 0.000 0.000 0.243 112 L C 0.728 177.527 176.870 -0.118 0.000 1.185 112 L CA -0.356 54.395 54.840 -0.149 0.000 0.988 112 L CB 0.093 42.054 42.059 -0.164 0.000 1.292 112 L HN 0.002 nan 8.230 nan 0.000 0.519 113 T N -4.189 110.415 114.554 0.084 0.000 2.828 113 T HA 0.061 4.411 4.350 0.000 0.000 0.290 113 T C 1.031 175.868 174.700 0.229 0.000 1.019 113 T CA -0.495 61.664 62.100 0.099 0.000 1.031 113 T CB 1.843 70.749 68.868 0.064 0.000 1.001 113 T HN 0.198 nan 8.240 nan 0.000 0.531 114 E N 0.581 120.875 120.200 0.157 0.000 2.118 114 E HA -0.211 4.139 4.350 0.000 0.000 0.195 114 E C 1.854 178.512 176.600 0.097 0.000 0.992 114 E CA 1.383 57.885 56.400 0.170 0.000 0.804 114 E CB 0.032 29.788 29.700 0.093 0.000 0.741 114 E HN 0.769 nan 8.360 nan 0.000 0.458 115 E N 0.147 120.375 120.200 0.048 0.000 2.347 115 E HA -0.173 4.177 4.350 0.000 0.000 0.196 115 E C 1.742 178.297 176.600 -0.074 0.000 1.008 115 E CA 0.483 56.874 56.400 -0.015 0.000 0.852 115 E CB -0.159 29.527 29.700 -0.022 0.000 0.783 115 E HN 0.359 nan 8.360 nan 0.000 0.505 116 Q N 0.937 120.687 119.800 -0.083 0.000 2.230 116 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 116 Q C 1.042 176.883 176.000 -0.266 0.000 0.963 116 Q CA 1.077 56.738 55.803 -0.237 0.000 0.866 116 Q CB -0.124 28.473 28.738 -0.235 0.000 0.931 116 Q HN 0.361 nan 8.270 nan 0.000 0.452 117 G N 1.135 109.752 108.800 -0.306 0.000 2.675 117 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 117 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 117 G C 0.321 174.877 174.900 -0.573 0.000 1.215 117 G CA -0.142 44.785 45.100 -0.288 0.000 0.777 117 G HN 0.269 nan 8.290 nan 0.000 0.638 118 R N 0.166 120.482 120.500 -0.307 0.000 2.148 118 R HA -0.035 4.305 4.340 0.000 0.000 0.227 118 R C 1.351 177.610 176.300 -0.070 0.000 1.103 118 R CA 1.846 57.844 56.100 -0.170 0.000 0.983 118 R CB -0.212 30.110 30.300 0.037 0.000 0.874 118 R HN 0.457 nan 8.270 nan 0.000 0.451 119 D N 0.565 120.931 120.400 -0.057 0.000 2.149 119 D HA -0.195 4.445 4.640 0.000 0.000 0.198 119 D C 1.606 177.910 176.300 0.007 0.000 0.990 119 D CA 1.251 55.248 54.000 -0.006 0.000 0.839 119 D CB -0.306 40.495 40.800 0.002 0.000 0.948 119 D HN 0.311 nan 8.370 nan 0.000 0.460 120 Y N 0.694 120.904 120.300 -0.149 0.000 2.286 120 Y HA -0.121 4.429 4.550 0.000 0.000 0.293 120 Y C 2.302 178.156 175.900 -0.076 0.000 1.124 120 Y CA 1.561 59.589 58.100 -0.120 0.000 1.178 120 Y CB -0.174 38.200 38.460 -0.143 0.000 1.010 120 Y HN 0.159 nan 8.280 nan 0.000 0.536 121 H N -1.067 118.036 119.070 0.056 0.000 2.267 121 H HA -0.186 4.370 4.556 0.000 0.000 0.297 121 H C 2.384 177.627 175.328 -0.141 0.000 1.080 121 H CA 0.771 56.766 56.048 -0.088 0.000 1.278 121 H CB -0.327 29.487 29.762 0.087 0.000 1.365 121 H HN 0.436 nan 8.280 nan 0.000 0.489 122 A N 1.226 124.133 122.820 0.146 0.000 1.884 122 A HA -0.340 3.980 4.320 0.000 0.000 0.219 122 A C 2.196 179.773 177.584 -0.012 0.000 1.197 122 A CA 2.232 54.336 52.037 0.111 0.000 0.637 122 A CB -0.782 18.265 19.000 0.078 0.000 0.827 122 A HN 0.595 nan 8.150 nan 0.000 0.450 123 E N -0.564 119.567 120.200 -0.115 0.000 2.118 123 E HA -0.153 4.197 4.350 0.000 0.000 0.195 123 E C 1.925 178.366 176.600 -0.267 0.000 0.992 123 E CA 1.464 57.751 56.400 -0.189 0.000 0.804 123 E CB -0.163 29.368 29.700 -0.280 0.000 0.741 123 E HN 0.389 nan 8.360 nan 0.000 0.458 124 V N 0.340 119.991 119.914 -0.437 0.000 2.261 124 V HA -0.247 3.873 4.120 0.000 0.000 0.246 124 V C 2.004 177.843 176.094 -0.424 0.000 1.047 124 V CA 1.836 63.801 62.300 -0.559 0.000 1.015 124 V CB -0.607 30.691 31.823 -0.875 0.000 0.642 124 V HN 0.278 nan 8.190 nan 0.000 0.446 125 F N 0.259 120.103 119.950 -0.176 0.000 2.325 125 F HA -0.085 4.442 4.527 0.000 0.000 0.299 125 F C 2.527 178.311 175.800 -0.026 0.000 1.090 125 F CA 1.012 58.956 58.000 -0.093 0.000 1.392 125 F CB -0.764 38.206 39.000 -0.050 0.000 1.053 125 F HN 0.182 nan 8.300 nan 0.000 0.521 126 Q N -0.637 119.225 119.800 0.103 0.000 2.137 126 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 126 Q C 2.117 178.137 176.000 0.033 0.000 0.960 126 Q CA 1.757 57.596 55.803 0.059 0.000 0.847 126 Q CB -0.414 28.341 28.738 0.029 0.000 0.915 126 Q HN 0.291 nan 8.270 nan 0.000 0.448 127 T N 0.256 114.812 114.554 0.005 0.000 2.821 127 T HA -0.174 4.176 4.350 0.000 0.000 0.267 127 T C 1.941 176.674 174.700 0.056 0.000 1.046 127 T CA 1.005 63.114 62.100 0.014 0.000 1.139 127 T CB -0.429 68.425 68.868 -0.024 0.000 0.871 127 T HN 0.402 nan 8.240 nan 0.000 0.454 128 C N 1.323 120.675 119.300 0.087 0.000 2.432 128 C HA -0.075 4.385 4.460 0.000 0.000 0.277 128 C C 3.088 178.147 174.990 0.115 0.000 1.249 128 C CA 1.291 60.399 59.018 0.150 0.000 1.725 128 C CB -1.270 26.647 27.740 0.295 0.000 2.028 128 C HN 0.519 nan 8.230 nan 0.000 0.477 129 S N 0.126 115.888 115.700 0.102 0.000 2.356 129 S HA -0.194 4.276 4.470 0.000 0.000 0.223 129 S C 1.875 176.474 174.600 -0.002 0.000 1.032 129 S CA 1.516 59.749 58.200 0.055 0.000 1.005 129 S CB -0.409 62.821 63.200 0.051 0.000 0.867 129 S HN 0.660 nan 8.310 nan 0.000 0.449 130 K N 0.546 120.935 120.400 -0.019 0.000 2.127 130 K HA -0.127 4.193 4.320 0.000 0.000 0.208 130 K C 1.950 178.488 176.600 -0.104 0.000 1.047 130 K CA 1.319 57.541 56.287 -0.107 0.000 0.927 130 K CB -0.317 32.160 32.500 -0.038 0.000 0.716 130 K HN 0.164 nan 8.250 nan 0.000 0.450 131 V N 0.894 120.844 119.914 0.061 0.000 2.379 131 V HA -0.251 3.869 4.120 0.000 0.000 0.245 131 V C 2.224 178.374 176.094 0.093 0.000 1.044 131 V CA 1.332 63.718 62.300 0.144 0.000 1.036 131 V CB -0.267 31.633 31.823 0.127 0.000 0.664 131 V HN 0.340 nan 8.190 nan 0.000 0.453 132 M N -1.303 118.324 119.600 0.046 0.000 2.108 132 M HA -0.160 4.320 4.480 0.000 0.000 0.261 132 M C 2.170 178.458 176.300 -0.020 0.000 1.066 132 M CA 1.790 57.104 55.300 0.022 0.000 1.107 132 M CB -1.202 31.410 32.600 0.020 0.000 1.356 132 M HN 0.253 nan 8.290 nan 0.000 0.406 133 M N -0.753 118.805 119.600 -0.069 0.000 2.132 133 M HA -0.150 4.330 4.480 0.000 0.000 0.263 133 M C 2.204 178.439 176.300 -0.108 0.000 1.065 133 M CA 1.531 56.755 55.300 -0.127 0.000 1.122 133 M CB -1.593 30.894 32.600 -0.188 0.000 1.365 133 M HN 0.279 nan 8.290 nan 0.000 0.411 134 H N 0.196 119.277 119.070 0.019 0.000 2.353 134 H HA -0.089 4.467 4.556 0.000 0.000 0.298 134 H C 2.276 177.660 175.328 0.094 0.000 1.103 134 H CA 1.626 57.706 56.048 0.054 0.000 1.293 134 H CB -0.613 29.194 29.762 0.075 0.000 1.372 134 H HN 0.377 nan 8.280 nan 0.000 0.501 135 I N 0.297 120.972 120.570 0.175 0.000 2.179 135 I HA -0.274 3.896 4.170 0.000 0.000 0.242 135 I C 2.820 178.964 176.117 0.045 0.000 1.088 135 I CA 1.347 62.707 61.300 0.101 0.000 1.357 135 I CB -0.170 37.856 38.000 0.045 0.000 1.051 135 I HN 0.090 nan 8.210 nan 0.000 0.409 136 R N 1.881 122.343 120.500 -0.062 0.000 2.080 136 R HA -0.141 4.199 4.340 0.000 0.000 0.236 136 R C 1.706 177.903 176.300 -0.170 0.000 1.137 136 R CA 1.850 57.790 56.100 -0.267 0.000 0.943 136 R CB -0.541 29.551 30.300 -0.346 0.000 0.846 136 R HN 0.336 nan 8.270 nan 0.000 0.431 137 N N 0.429 119.103 118.700 -0.044 0.000 2.461 137 N HA -0.101 4.639 4.740 0.000 0.000 0.188 137 N C -0.232 175.332 175.510 0.089 0.000 1.134 137 N CA 0.198 53.263 53.050 0.025 0.000 0.878 137 N CB -0.294 38.202 38.487 0.015 0.000 0.972 137 N HN 0.349 nan 8.380 nan 0.000 0.456 138 H N 1.751 120.847 119.070 0.043 0.000 2.948 138 H HA 0.006 4.562 4.556 0.000 0.000 0.351 138 H C -1.267 174.087 175.328 0.043 0.000 1.079 138 H CA -0.642 55.433 56.048 0.046 0.000 1.407 138 H CB 1.442 31.228 29.762 0.040 0.000 1.373 138 H HN -0.071 nan 8.280 nan 0.000 0.605 139 P HA -0.129 nan 4.420 nan 0.000 0.221 139 P C 0.046 177.440 177.300 0.156 0.000 1.145 139 P CA 1.069 64.204 63.100 0.057 0.000 0.795 139 P CB 0.198 31.874 31.700 -0.041 0.000 0.775 140 V N -6.515 113.593 119.914 0.324 0.000 2.919 140 V HA 0.682 4.802 4.120 0.000 0.000 0.316 140 V C -2.980 173.169 176.094 0.092 0.000 1.077 140 V CA -3.242 59.155 62.300 0.161 0.000 0.977 140 V CB 1.671 33.567 31.823 0.122 0.000 1.039 140 V HN -0.313 nan 8.190 nan 0.000 0.441 141 P HA 0.326 nan 4.420 nan 0.000 0.268 141 P C -0.968 176.314 177.300 -0.031 0.000 1.205 141 P CA 0.083 63.186 63.100 0.005 0.000 0.771 141 P CB 0.849 32.539 31.700 -0.018 0.000 0.858 142 V N 5.060 124.958 119.914 -0.026 0.000 2.487 142 V HA 0.431 4.551 4.120 0.000 0.000 0.298 142 V C 0.112 176.197 176.094 -0.015 0.000 1.028 142 V CA -0.412 61.860 62.300 -0.045 0.000 0.860 142 V CB 1.561 33.348 31.823 -0.060 0.000 0.991 142 V HN 0.377 nan 8.190 nan 0.000 0.427 143 I N 3.516 124.080 120.570 -0.010 0.000 2.433 143 I HA 0.741 4.911 4.170 0.000 0.000 0.292 143 I C 0.319 176.451 176.117 0.024 0.000 1.001 143 I CA -0.644 60.656 61.300 -0.001 0.000 1.119 143 I CB 2.015 40.013 38.000 -0.003 0.000 1.289 143 I HN 0.674 nan 8.210 nan 0.000 0.438 144 A N 7.430 130.259 122.820 0.016 0.000 2.290 144 A HA 0.711 5.031 4.320 0.000 0.000 0.310 144 A C -0.481 177.110 177.584 0.013 0.000 1.202 144 A CA -0.462 51.592 52.037 0.029 0.000 0.837 144 A CB 0.872 19.830 19.000 -0.071 0.000 1.139 144 A HN 0.809 nan 8.150 nan 0.000 0.509 145 M N 4.325 123.975 119.600 0.083 0.000 2.078 145 M HA 0.526 5.006 4.480 0.000 0.000 0.320 145 M C -1.844 174.520 176.300 0.107 0.000 0.969 145 M CA -0.401 54.944 55.300 0.074 0.000 0.929 145 M CB 0.961 33.615 32.600 0.091 0.000 1.504 145 M HN 0.383 nan 8.290 nan 0.000 0.419 146 V N 4.651 124.571 119.914 0.009 0.000 2.495 146 V HA 0.480 4.600 4.120 0.000 0.000 0.298 146 V C -0.488 175.628 176.094 0.038 0.000 1.031 146 V CA -0.695 61.588 62.300 -0.029 0.000 0.871 146 V CB 1.818 33.525 31.823 -0.194 0.000 0.988 146 V HN 0.866 nan 8.190 nan 0.000 0.432 147 N N 2.927 121.672 118.700 0.075 0.000 2.733 147 N HA 0.594 5.334 4.740 0.000 0.000 0.271 147 N C -0.152 175.367 175.510 0.016 0.000 1.720 147 N CA 0.771 53.844 53.050 0.038 0.000 0.803 147 N CB 1.026 39.542 38.487 0.049 0.000 1.208 147 N HN 1.080 nan 8.380 nan 0.000 0.498 148 G N 0.118 108.892 108.800 -0.044 0.000 2.291 148 G HA2 0.066 4.026 3.960 0.000 0.000 0.249 148 G HA3 0.066 4.026 3.960 0.000 0.000 0.249 148 G C -1.873 172.914 174.900 -0.187 0.000 1.340 148 G CA -0.869 44.183 45.100 -0.079 0.000 1.017 148 G HN 0.294 nan 8.290 nan 0.000 0.470 149 L N 1.530 122.669 121.223 -0.140 0.000 2.319 149 L HA 0.775 5.115 4.340 0.000 0.000 0.280 149 L C 0.599 177.395 176.870 -0.123 0.000 1.099 149 L CA 0.391 55.114 54.840 -0.197 0.000 0.828 149 L CB 0.681 42.672 42.059 -0.113 0.000 1.150 149 L HN 1.533 nan 8.230 nan 0.000 0.442 150 A N 3.490 126.158 122.820 -0.252 0.000 2.318 150 A HA 0.790 5.110 4.320 0.000 0.000 0.317 150 A C -0.393 177.181 177.584 -0.016 0.000 1.159 150 A CA -0.072 51.947 52.037 -0.030 0.000 0.799 150 A CB 0.858 19.838 19.000 -0.032 0.000 1.194 150 A HN 0.764 nan 8.150 nan 0.000 0.479 151 T N -0.460 114.115 114.554 0.035 0.000 2.909 151 T HA 0.810 5.161 4.350 0.000 0.000 0.299 151 T C 0.480 175.193 174.700 0.021 0.000 1.073 151 T CA 0.376 62.488 62.100 0.019 0.000 0.999 151 T CB 1.252 70.117 68.868 -0.005 0.000 1.098 151 T HN 2.604 nan 8.240 nan 0.000 0.477 152 A N 2.299 125.126 122.820 0.010 0.000 5.382 152 A HA -0.073 4.247 4.320 0.000 0.000 0.307 152 A C 2.028 179.607 177.584 -0.009 0.000 1.937 152 A CA 1.749 53.784 52.037 -0.005 0.000 0.715 152 A CB -2.120 16.877 19.000 -0.004 0.000 1.293 152 A HN 2.406 nan 8.150 nan 0.000 0.374 153 A N -0.945 121.830 122.820 -0.076 0.000 2.125 153 A HA 0.267 4.587 4.320 0.000 0.000 0.219 153 A C 2.695 180.261 177.584 -0.029 0.000 1.156 153 A CA 2.231 54.194 52.037 -0.122 0.000 0.671 153 A CB -1.440 17.272 19.000 -0.480 0.000 0.794 153 A HN 2.370 nan 8.150 nan 0.000 0.459 154 G N -1.216 107.597 108.800 0.022 0.000 2.402 154 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 154 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 154 G C 1.705 176.734 174.900 0.215 0.000 1.162 154 G CA 1.162 46.364 45.100 0.169 0.000 0.777 154 G HN 0.554 nan 8.290 nan 0.000 0.539 155 C N -0.187 119.195 119.300 0.137 0.000 2.466 155 C HA 0.037 4.497 4.460 0.000 0.000 0.278 155 C C 2.726 177.769 174.990 0.087 0.000 1.288 155 C CA 1.438 60.546 59.018 0.150 0.000 1.722 155 C CB -0.815 27.009 27.740 0.140 0.000 2.017 155 C HN 0.589 nan 8.230 nan 0.000 0.488 156 Q N -0.235 119.602 119.800 0.063 0.000 2.133 156 Q HA -0.278 4.062 4.340 0.000 0.000 0.208 156 Q C 2.093 178.132 176.000 0.066 0.000 0.991 156 Q CA 2.200 58.033 55.803 0.049 0.000 0.867 156 Q CB -0.297 28.467 28.738 0.044 0.000 0.911 156 Q HN 0.694 nan 8.270 nan 0.000 0.417 157 L N -0.238 121.052 121.223 0.110 0.000 2.109 157 L HA -0.094 4.246 4.340 0.000 0.000 0.207 157 L C 2.109 179.047 176.870 0.113 0.000 1.086 157 L CA 1.184 56.108 54.840 0.141 0.000 0.760 157 L CB -0.447 41.748 42.059 0.228 0.000 0.910 157 L HN 0.063 nan 8.230 nan 0.000 0.437 158 V N 0.486 120.439 119.914 0.066 0.000 2.255 158 V HA -0.335 3.785 4.120 0.000 0.000 0.247 158 V C 2.835 178.902 176.094 -0.045 0.000 1.051 158 V CA 1.874 64.138 62.300 -0.060 0.000 1.018 158 V CB -1.545 30.206 31.823 -0.120 0.000 0.641 158 V HN 0.608 nan 8.190 nan 0.000 0.445 159 A N -0.392 122.408 122.820 -0.033 0.000 1.972 159 A HA -0.180 4.140 4.320 0.000 0.000 0.219 159 A C 2.367 179.950 177.584 -0.002 0.000 1.169 159 A CA 2.068 54.083 52.037 -0.037 0.000 0.635 159 A CB -0.572 18.410 19.000 -0.031 0.000 0.810 159 A HN 0.540 nan 8.150 nan 0.000 0.446 160 S N -1.182 114.527 115.700 0.015 0.000 2.515 160 S HA -0.006 4.464 4.470 0.000 0.000 0.231 160 S C 0.798 175.411 174.600 0.022 0.000 0.987 160 S CA 0.169 58.380 58.200 0.018 0.000 0.936 160 S CB -0.628 62.586 63.200 0.023 0.000 0.766 160 S HN 0.622 nan 8.310 nan 0.000 0.528 161 C N 2.583 121.896 119.300 0.023 0.000 2.580 161 C HA 0.189 4.649 4.460 0.000 0.000 0.371 161 C C 1.831 176.842 174.990 0.036 0.000 1.308 161 C CA -0.811 58.221 59.018 0.024 0.000 2.428 161 C CB 0.303 28.053 27.740 0.017 0.000 2.529 161 C HN 0.487 nan 8.230 nan 0.000 0.657 162 D N 0.347 120.772 120.400 0.042 0.000 2.103 162 D HA 0.059 4.699 4.640 0.000 0.000 0.199 162 D C 0.404 176.695 176.300 -0.016 0.000 0.978 162 D CA 1.550 55.579 54.000 0.047 0.000 0.829 162 D CB 0.185 41.008 40.800 0.038 0.000 0.981 162 D HN 0.488 nan 8.370 nan 0.000 0.464 163 I N -0.252 120.303 120.570 -0.026 0.000 2.785 163 I HA 0.500 4.670 4.170 0.000 0.000 0.302 163 I C -0.846 175.247 176.117 -0.040 0.000 1.069 163 I CA -0.990 60.285 61.300 -0.042 0.000 1.045 163 I CB 2.460 40.433 38.000 -0.044 0.000 1.236 163 I HN -0.201 nan 8.210 nan 0.000 0.429 164 A N 4.703 127.489 122.820 -0.055 0.000 2.402 164 A HA 0.767 5.087 4.320 0.000 0.000 0.291 164 A C -1.308 176.241 177.584 -0.058 0.000 1.051 164 A CA -0.461 51.535 52.037 -0.068 0.000 0.716 164 A CB 1.440 20.372 19.000 -0.114 0.000 1.223 164 A HN 0.360 nan 8.150 nan 0.000 0.425 165 V N 1.295 121.188 119.914 -0.035 0.000 2.555 165 V HA 0.859 4.979 4.120 0.000 0.000 0.302 165 V C 0.421 176.516 176.094 0.002 0.000 1.038 165 V CA -0.103 62.187 62.300 -0.016 0.000 0.887 165 V CB 1.410 33.231 31.823 -0.005 0.000 0.991 165 V HN 1.405 nan 8.190 nan 0.000 0.434 166 A N 2.864 125.699 122.820 0.025 0.000 2.469 166 A HA 0.878 5.198 4.320 0.000 0.000 0.299 166 A C -0.033 177.580 177.584 0.048 0.000 1.098 166 A CA -0.364 51.712 52.037 0.065 0.000 0.737 166 A CB 1.868 20.983 19.000 0.192 0.000 1.312 166 A HN 1.100 nan 8.150 nan 0.000 0.414 167 S N 0.243 115.968 115.700 0.042 0.000 2.592 167 S HA 0.278 4.748 4.470 0.000 0.000 0.271 167 S C 0.579 175.201 174.600 0.035 0.000 1.326 167 S CA 0.358 58.576 58.200 0.030 0.000 1.024 167 S CB 0.893 64.105 63.200 0.019 0.000 0.921 167 S HN 0.785 nan 8.310 nan 0.000 0.527 168 D N 1.505 121.921 120.400 0.026 0.000 2.309 168 D HA -0.214 4.426 4.640 0.000 0.000 0.212 168 D C 1.348 177.661 176.300 0.022 0.000 0.968 168 D CA 1.432 55.448 54.000 0.028 0.000 0.882 168 D CB -0.363 40.447 40.800 0.017 0.000 0.918 168 D HN 0.854 nan 8.370 nan 0.000 0.503 169 K N 0.001 120.406 120.400 0.007 0.000 2.426 169 K HA 0.146 4.466 4.320 0.000 0.000 0.193 169 K C 0.472 177.047 176.600 -0.040 0.000 1.028 169 K CA -0.282 55.999 56.287 -0.010 0.000 1.047 169 K CB 0.226 32.719 32.500 -0.012 0.000 0.821 169 K HN -0.115 nan 8.250 nan 0.000 0.513 170 S N 1.063 116.733 115.700 -0.050 0.000 2.596 170 S HA 0.206 4.676 4.470 0.000 0.000 0.260 170 S C 0.022 174.479 174.600 -0.239 0.000 1.336 170 S CA -0.212 57.881 58.200 -0.178 0.000 0.993 170 S CB 0.932 64.028 63.200 -0.174 0.000 0.923 170 S HN 0.580 nan 8.310 nan 0.000 0.567 171 S N -0.152 115.187 115.700 -0.600 0.000 2.587 171 S HA 0.769 5.239 4.470 0.000 0.000 0.269 171 S C -1.713 172.328 174.600 -0.933 0.000 1.154 171 S CA -0.989 56.923 58.200 -0.480 0.000 0.824 171 S CB 0.623 63.727 63.200 -0.160 0.000 1.118 171 S HN 0.430 nan 8.310 nan 0.000 0.462 172 F N 0.178 120.112 119.950 -0.027 0.000 2.581 172 F HA 0.917 5.444 4.527 -0.000 0.000 0.311 172 F C 0.257 176.039 175.800 -0.029 0.000 1.113 172 F CA -0.304 57.676 58.000 -0.034 0.000 0.935 172 F CB 2.267 41.239 39.000 -0.047 0.000 1.232 172 F HN 1.145 nan 8.300 nan 0.000 0.445 173 A N 0.604 123.487 122.820 0.105 0.000 2.609 173 A HA 0.829 5.149 4.320 0.000 0.000 0.291 173 A C -0.950 176.643 177.584 0.015 0.000 1.096 173 A CA -0.711 51.352 52.037 0.043 0.000 0.684 173 A CB 1.667 20.671 19.000 0.006 0.000 1.282 173 A HN 0.863 nan 8.150 nan 0.000 0.412 174 T N -0.314 114.221 114.554 -0.032 0.000 3.226 174 T HA 0.621 4.971 4.350 0.000 0.000 0.378 174 T C -2.725 171.904 174.700 -0.119 0.000 1.380 174 T CA -1.213 60.842 62.100 -0.076 0.000 1.396 174 T CB 1.234 70.037 68.868 -0.109 0.000 1.044 174 T HN 0.336 nan 8.240 nan 0.000 0.586 175 P HA 0.273 nan 4.420 nan 0.000 0.262 175 P C 1.484 178.743 177.300 -0.068 0.000 1.651 175 P CA -0.304 62.751 63.100 -0.075 0.000 1.119 175 P CB 0.072 31.750 31.700 -0.036 0.000 1.552 176 G N 0.670 109.416 108.800 -0.090 0.000 2.462 176 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 176 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 176 G C 1.417 176.302 174.900 -0.025 0.000 1.121 176 G CA 0.343 45.421 45.100 -0.038 0.000 0.758 176 G HN 0.256 nan 8.290 nan 0.000 0.559 177 V N 1.135 120.998 119.914 -0.085 0.000 2.490 177 V HA -0.150 3.970 4.120 0.000 0.000 0.250 177 V C 2.414 178.520 176.094 0.020 0.000 1.061 177 V CA 1.960 64.252 62.300 -0.014 0.000 1.064 177 V CB -0.332 31.448 31.823 -0.072 0.000 0.670 177 V HN 0.335 nan 8.190 nan 0.000 0.461 178 N N 0.356 119.056 118.700 0.001 0.000 2.396 178 N HA -0.069 4.671 4.740 0.000 0.000 0.180 178 N C 1.278 176.800 175.510 0.021 0.000 1.028 178 N CA 1.648 54.705 53.050 0.012 0.000 0.893 178 N CB -0.031 38.458 38.487 0.003 0.000 0.967 178 N HN 0.592 nan 8.380 nan 0.000 0.440 179 V N -3.550 116.379 119.914 0.025 0.000 3.177 179 V HA 0.573 4.693 4.120 0.000 0.000 0.342 179 V C 1.075 177.195 176.094 0.044 0.000 1.379 179 V CA 0.107 62.427 62.300 0.033 0.000 1.191 179 V CB -0.141 31.703 31.823 0.035 0.000 1.167 179 V HN 0.207 nan 8.190 nan 0.000 0.471 180 G N 0.850 109.681 108.800 0.052 0.000 2.155 180 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 180 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 180 G C -0.340 174.611 174.900 0.086 0.000 0.983 180 G CA 0.582 45.722 45.100 0.067 0.000 0.676 180 G HN 1.074 nan 8.290 nan 0.000 0.528 181 L N 0.513 121.790 121.223 0.090 0.000 2.427 181 L HA 0.764 5.104 4.340 0.000 0.000 0.264 181 L C -0.049 176.896 176.870 0.125 0.000 0.989 181 L CA -1.632 53.272 54.840 0.107 0.000 0.865 181 L CB 0.620 42.739 42.059 0.101 0.000 1.209 181 L HN 0.136 nan 8.230 nan 0.000 0.430 182 F N 4.330 124.288 119.950 0.013 0.000 2.572 182 F HA 0.083 4.610 4.527 -0.000 0.000 0.370 182 F C 0.910 176.704 175.800 -0.010 0.000 1.103 182 F CA 0.336 58.345 58.000 0.015 0.000 1.286 182 F CB 0.544 39.556 39.000 0.020 0.000 1.105 182 F HN 0.537 nan 8.300 nan 0.000 0.583 183 C N 6.118 125.309 119.300 -0.182 0.000 3.183 183 C HA 0.049 4.509 4.460 0.000 0.000 0.545 183 C C 1.836 176.892 174.990 0.109 0.000 1.044 183 C CA 0.125 59.112 59.018 -0.051 0.000 1.117 183 C CB -2.328 25.325 27.740 -0.146 0.000 1.393 183 C HN 0.948 nan 8.230 nan 0.000 0.611 184 S N 1.492 117.321 115.700 0.215 0.000 2.357 184 S HA -0.131 4.339 4.470 0.000 0.000 0.221 184 S C 2.184 176.815 174.600 0.051 0.000 1.031 184 S CA 1.987 60.295 58.200 0.180 0.000 0.982 184 S CB -0.172 63.068 63.200 0.066 0.000 0.853 184 S HN 0.918 nan 8.310 nan 0.000 0.458 185 T N 1.446 115.997 114.554 -0.005 0.000 2.595 185 T HA -0.061 4.289 4.350 0.000 0.000 0.264 185 T C -0.786 173.935 174.700 0.036 0.000 1.058 185 T CA 1.262 63.367 62.100 0.008 0.000 1.166 185 T CB -2.228 66.662 68.868 0.036 0.000 0.863 185 T HN 0.245 nan 8.240 nan 0.000 0.415 186 P HA -0.079 nan 4.420 nan 0.000 0.217 186 P C 1.801 179.109 177.300 0.014 0.000 1.151 186 P CA 1.598 64.714 63.100 0.027 0.000 0.849 186 P CB -0.766 30.941 31.700 0.011 0.000 0.787 187 G N -0.798 108.015 108.800 0.021 0.000 2.470 187 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 187 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 187 G C 1.571 176.477 174.900 0.009 0.000 1.121 187 G CA 0.407 45.518 45.100 0.018 0.000 0.766 187 G HN 0.188 nan 8.290 nan 0.000 0.553 188 V N 1.171 121.092 119.914 0.013 0.000 2.307 188 V HA -0.104 4.016 4.120 0.000 0.000 0.245 188 V C 3.242 179.339 176.094 0.004 0.000 1.045 188 V CA 2.098 64.402 62.300 0.006 0.000 1.024 188 V CB -0.629 31.199 31.823 0.007 0.000 0.651 188 V HN 0.454 nan 8.190 nan 0.000 0.449 189 A N -0.664 122.160 122.820 0.007 0.000 1.930 189 A HA -0.091 4.229 4.320 0.000 0.000 0.215 189 A C 2.091 179.672 177.584 -0.005 0.000 1.176 189 A CA 1.529 53.570 52.037 0.006 0.000 0.632 189 A CB -0.462 18.545 19.000 0.012 0.000 0.819 189 A HN 0.432 nan 8.150 nan 0.000 0.445 190 L N -0.200 121.015 121.223 -0.012 0.000 2.093 190 L HA -0.007 4.333 4.340 0.000 0.000 0.208 190 L C 2.620 179.472 176.870 -0.031 0.000 1.085 190 L CA 1.918 56.741 54.840 -0.029 0.000 0.755 190 L CB -0.573 41.463 42.059 -0.037 0.000 0.904 190 L HN 0.328 nan 8.230 nan 0.000 0.435 191 A N -0.614 122.191 122.820 -0.024 0.000 2.019 191 A HA -0.184 4.136 4.320 0.000 0.000 0.219 191 A C 2.304 179.880 177.584 -0.014 0.000 1.164 191 A CA 1.594 53.616 52.037 -0.024 0.000 0.644 191 A CB -0.496 18.492 19.000 -0.019 0.000 0.805 191 A HN 0.500 nan 8.150 nan 0.000 0.449 192 R N -1.215 119.283 120.500 -0.002 0.000 2.317 192 R HA 0.312 4.652 4.340 0.000 0.000 0.208 192 R C 1.705 178.015 176.300 0.016 0.000 0.914 192 R CA 0.566 56.674 56.100 0.013 0.000 1.060 192 R CB 0.051 30.369 30.300 0.029 0.000 1.015 192 R HN 0.494 nan 8.270 nan 0.000 0.498 193 A N 0.332 123.150 122.820 -0.004 0.000 1.970 193 A HA 0.187 4.507 4.320 0.000 0.000 0.204 193 A C 0.778 178.352 177.584 -0.016 0.000 1.325 193 A CA 0.337 52.365 52.037 -0.015 0.000 0.767 193 A CB 0.459 19.434 19.000 -0.042 0.000 0.949 193 A HN 0.080 nan 8.150 nan 0.000 0.481 194 V N -3.972 115.927 119.914 -0.024 0.000 3.126 194 V HA 0.702 4.822 4.120 0.000 0.000 0.314 194 V C -3.315 172.754 176.094 -0.042 0.000 1.138 194 V CA -2.703 59.582 62.300 -0.025 0.000 1.034 194 V CB 1.128 32.922 31.823 -0.048 0.000 1.075 194 V HN 0.072 nan 8.190 nan 0.000 0.442 195 P HA 0.434 nan 4.420 nan 0.000 0.272 195 P C 0.385 177.634 177.300 -0.084 0.000 1.230 195 P CA -0.302 62.759 63.100 -0.065 0.000 0.788 195 P CB 0.536 32.190 31.700 -0.077 0.000 0.949 196 R N 1.022 121.485 120.500 -0.061 0.000 2.096 196 R HA -0.119 4.221 4.340 0.000 0.000 0.235 196 R C 1.786 178.042 176.300 -0.073 0.000 1.127 196 R CA 1.180 57.244 56.100 -0.061 0.000 0.968 196 R CB -0.301 29.978 30.300 -0.036 0.000 0.861 196 R HN 0.392 nan 8.270 nan 0.000 0.440 197 K N 0.483 120.842 120.400 -0.068 0.000 2.097 197 K HA -0.087 4.233 4.320 0.000 0.000 0.206 197 K C 2.097 178.637 176.600 -0.099 0.000 1.049 197 K CA 1.031 57.280 56.287 -0.063 0.000 0.933 197 K CB -0.239 32.227 32.500 -0.055 0.000 0.717 197 K HN 0.088 nan 8.250 nan 0.000 0.442 198 V N 1.169 120.986 119.914 -0.162 0.000 2.346 198 V HA -0.156 3.964 4.120 0.000 0.000 0.244 198 V C 2.466 178.477 176.094 -0.139 0.000 1.037 198 V CA 1.762 63.941 62.300 -0.201 0.000 1.029 198 V CB -0.757 30.848 31.823 -0.363 0.000 0.663 198 V HN 0.245 nan 8.190 nan 0.000 0.454 199 A N -0.169 122.573 122.820 -0.131 0.000 1.908 199 A HA -0.172 4.148 4.320 0.000 0.000 0.218 199 A C 2.213 179.692 177.584 -0.175 0.000 1.181 199 A CA 1.885 53.847 52.037 -0.126 0.000 0.627 199 A CB -0.579 18.359 19.000 -0.102 0.000 0.818 199 A HN 0.497 nan 8.150 nan 0.000 0.445 200 L N -1.141 119.964 121.223 -0.197 0.000 2.156 200 L HA -0.108 4.232 4.340 0.000 0.000 0.208 200 L C 2.598 179.304 176.870 -0.272 0.000 1.095 200 L CA 1.359 55.977 54.840 -0.369 0.000 0.770 200 L CB -0.326 41.563 42.059 -0.283 0.000 0.914 200 L HN 0.547 nan 8.230 nan 0.000 0.439 201 E N 0.171 120.321 120.200 -0.084 0.000 2.152 201 E HA -0.192 4.158 4.350 0.000 0.000 0.192 201 E C 2.297 178.879 176.600 -0.030 0.000 0.983 201 E CA 0.801 57.203 56.400 0.003 0.000 0.818 201 E CB 0.105 29.809 29.700 0.006 0.000 0.758 201 E HN 0.456 nan 8.360 nan 0.000 0.467 202 M N 0.101 119.650 119.600 -0.084 0.000 2.132 202 M HA -0.154 4.326 4.480 0.000 0.000 0.263 202 M C 2.244 178.461 176.300 -0.139 0.000 1.065 202 M CA 1.250 56.499 55.300 -0.085 0.000 1.122 202 M CB -0.047 32.504 32.600 -0.082 0.000 1.365 202 M HN 0.168 nan 8.290 nan 0.000 0.411 203 L N -1.461 119.621 121.223 -0.236 0.000 2.131 203 L HA -0.112 4.228 4.340 0.000 0.000 0.206 203 L C 2.081 178.734 176.870 -0.361 0.000 1.087 203 L CA 0.801 55.391 54.840 -0.416 0.000 0.767 203 L CB -0.339 41.454 42.059 -0.445 0.000 0.917 203 L HN 0.173 nan 8.230 nan 0.000 0.441 204 F N -0.508 119.396 119.950 -0.078 0.000 2.416 204 F HA -0.066 4.461 4.527 0.000 0.000 0.296 204 F C 2.668 178.454 175.800 -0.023 0.000 1.099 204 F CA 1.260 59.267 58.000 0.011 0.000 1.427 204 F CB -1.013 38.034 39.000 0.078 0.000 1.079 204 F HN 0.132 nan 8.300 nan 0.000 0.536 205 T N -4.233 110.403 114.554 0.135 0.000 3.022 205 T HA 0.362 4.712 4.350 0.000 0.000 0.250 205 T C 1.901 176.610 174.700 0.015 0.000 1.060 205 T CA 0.617 62.759 62.100 0.070 0.000 1.013 205 T CB 0.079 68.985 68.868 0.062 0.000 0.982 205 T HN 0.359 nan 8.240 nan 0.000 0.508 206 G N 1.591 110.375 108.800 -0.027 0.000 2.196 206 G HA2 -0.252 3.708 3.960 0.000 0.000 0.268 206 G HA3 -0.252 3.708 3.960 0.000 0.000 0.268 206 G C -0.047 174.841 174.900 -0.021 0.000 0.975 206 G CA 0.364 45.438 45.100 -0.043 0.000 0.648 206 G HN 0.608 nan 8.290 nan 0.000 0.538 207 E N 1.429 121.625 120.200 -0.006 0.000 2.373 207 E HA 0.349 4.699 4.350 0.000 0.000 0.267 207 E C -1.754 174.851 176.600 0.009 0.000 1.032 207 E CA -1.370 55.032 56.400 0.003 0.000 0.889 207 E CB 1.111 30.819 29.700 0.012 0.000 0.984 207 E HN 0.362 nan 8.360 nan 0.000 0.425 208 P HA 0.319 nan 4.420 nan 0.000 0.279 208 P C -0.161 177.171 177.300 0.055 0.000 1.252 208 P CA -0.474 62.645 63.100 0.031 0.000 0.811 208 P CB 0.806 32.511 31.700 0.008 0.000 1.035 209 I N -1.579 119.053 120.570 0.103 0.000 2.607 209 I HA 0.536 4.706 4.170 0.000 0.000 0.305 209 I C 0.499 176.714 176.117 0.164 0.000 0.995 209 I CA -0.932 60.441 61.300 0.121 0.000 1.148 209 I CB 1.881 39.954 38.000 0.121 0.000 1.323 209 I HN 0.321 nan 8.210 nan 0.000 0.461 210 S N 3.940 119.714 115.700 0.123 0.000 2.606 210 S HA 0.406 4.876 4.470 0.000 0.000 0.257 210 S C 1.232 175.952 174.600 0.199 0.000 1.327 210 S CA -0.058 58.215 58.200 0.121 0.000 0.984 210 S CB 1.246 64.487 63.200 0.069 0.000 0.941 210 S HN 0.976 nan 8.310 nan 0.000 0.576 211 A N 0.138 123.072 122.820 0.189 0.000 1.929 211 A HA -0.029 4.291 4.320 0.000 0.000 0.216 211 A C 2.339 179.975 177.584 0.086 0.000 1.176 211 A CA 0.918 53.095 52.037 0.233 0.000 0.628 211 A CB -0.846 18.265 19.000 0.185 0.000 0.816 211 A HN 0.754 nan 8.150 nan 0.000 0.444 212 Q N -0.067 119.764 119.800 0.052 0.000 2.119 212 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 212 Q C 1.806 177.793 176.000 -0.021 0.000 0.972 212 Q CA 1.737 57.543 55.803 0.006 0.000 0.847 212 Q CB -0.305 28.436 28.738 0.005 0.000 0.903 212 Q HN 0.821 nan 8.270 nan 0.000 0.433 213 E N 0.360 120.568 120.200 0.014 0.000 2.106 213 E HA -0.111 4.239 4.350 0.000 0.000 0.192 213 E C 1.892 178.501 176.600 0.014 0.000 0.984 213 E CA 0.949 57.361 56.400 0.020 0.000 0.806 213 E CB -0.077 29.684 29.700 0.102 0.000 0.750 213 E HN 0.332 nan 8.360 nan 0.000 0.458 214 A N 0.948 123.766 122.820 -0.003 0.000 1.940 214 A HA -0.186 4.134 4.320 0.000 0.000 0.219 214 A C 2.144 179.646 177.584 -0.136 0.000 1.176 214 A CA 1.151 53.113 52.037 -0.124 0.000 0.631 214 A CB -0.518 18.265 19.000 -0.363 0.000 0.814 214 A HN 0.253 nan 8.150 nan 0.000 0.446 215 L N -0.567 120.589 121.223 -0.111 0.000 2.027 215 L HA -0.050 4.290 4.340 0.000 0.000 0.206 215 L C 2.290 179.085 176.870 -0.126 0.000 1.074 215 L CA 1.853 56.629 54.840 -0.107 0.000 0.745 215 L CB -0.476 41.539 42.059 -0.074 0.000 0.898 215 L HN 0.442 nan 8.230 nan 0.000 0.433 216 L N -1.134 119.983 121.223 -0.177 0.000 2.042 216 L HA -0.255 4.085 4.340 0.000 0.000 0.210 216 L C 1.983 178.638 176.870 -0.359 0.000 1.076 216 L CA 1.455 56.118 54.840 -0.294 0.000 0.749 216 L CB -0.438 41.370 42.059 -0.419 0.000 0.893 216 L HN 0.472 nan 8.230 nan 0.000 0.432 217 H N -1.096 117.942 119.070 -0.053 0.000 2.551 217 H HA 0.231 4.787 4.556 0.000 0.000 0.271 217 H C 1.462 176.752 175.328 -0.063 0.000 0.984 217 H CA 0.746 56.763 56.048 -0.052 0.000 1.164 217 H CB 0.763 30.494 29.762 -0.051 0.000 1.437 217 H HN 0.536 nan 8.280 nan 0.000 0.550 218 G N 0.954 109.752 108.800 -0.005 0.000 2.179 218 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 218 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 218 G C 1.025 175.882 174.900 -0.072 0.000 0.990 218 G CA 0.378 45.459 45.100 -0.031 0.000 0.646 218 G HN 0.347 nan 8.290 nan 0.000 0.517 219 L N 0.135 121.283 121.223 -0.124 0.000 2.217 219 L HA 0.542 4.882 4.340 0.000 0.000 0.211 219 L C 1.002 177.715 176.870 -0.261 0.000 1.107 219 L CA 1.390 56.098 54.840 -0.220 0.000 0.783 219 L CB -0.097 41.745 42.059 -0.363 0.000 0.919 219 L HN 0.377 nan 8.230 nan 0.000 0.442 220 L N -2.314 118.773 121.223 -0.227 0.000 2.350 220 L HA 0.348 4.688 4.340 0.000 0.000 0.260 220 L C 1.047 177.848 176.870 -0.115 0.000 1.015 220 L CA -0.423 54.303 54.840 -0.191 0.000 0.821 220 L CB 1.898 43.830 42.059 -0.213 0.000 1.370 220 L HN -0.308 nan 8.230 nan 0.000 0.416 221 S N -0.446 115.202 115.700 -0.088 0.000 2.427 221 S HA 0.212 4.682 4.470 0.000 0.000 0.224 221 S C 0.217 174.785 174.600 -0.054 0.000 1.047 221 S CA 0.475 58.636 58.200 -0.065 0.000 0.953 221 S CB 0.221 63.386 63.200 -0.058 0.000 0.824 221 S HN 0.396 nan 8.310 nan 0.000 0.502 222 K N 0.880 121.251 120.400 -0.048 0.000 2.508 222 K HA 0.632 4.952 4.320 0.000 0.000 0.260 222 K C -1.510 175.077 176.600 -0.023 0.000 0.949 222 K CA -0.418 55.849 56.287 -0.033 0.000 0.834 222 K CB 2.501 34.987 32.500 -0.023 0.000 1.365 222 K HN -0.087 nan 8.250 nan 0.000 0.437 223 V N 1.655 121.561 119.914 -0.013 0.000 2.656 223 V HA 0.625 4.745 4.120 0.000 0.000 0.307 223 V C -0.470 175.627 176.094 0.004 0.000 1.051 223 V CA -0.856 61.446 62.300 0.004 0.000 0.893 223 V CB 2.060 33.888 31.823 0.008 0.000 0.999 223 V HN 0.623 nan 8.190 nan 0.000 0.426 224 V N 2.551 122.471 119.914 0.010 0.000 3.188 224 V HA 0.769 4.889 4.120 0.000 0.000 0.305 224 V C -2.999 173.102 176.094 0.011 0.000 1.232 224 V CA -2.893 59.411 62.300 0.008 0.000 1.043 224 V CB 2.142 33.969 31.823 0.006 0.000 1.068 224 V HN 0.625 nan 8.190 nan 0.000 0.439 225 P HA 0.146 nan 4.420 nan 0.000 0.266 225 P C 0.844 178.150 177.300 0.010 0.000 1.195 225 P CA 0.340 63.445 63.100 0.009 0.000 0.768 225 P CB 0.554 32.258 31.700 0.006 0.000 0.838 226 E N 2.923 123.129 120.200 0.010 0.000 2.136 226 E HA -0.337 4.013 4.350 0.000 0.000 0.202 226 E C 1.708 178.315 176.600 0.011 0.000 1.019 226 E CA 1.958 58.365 56.400 0.011 0.000 0.819 226 E CB -0.399 29.307 29.700 0.009 0.000 0.739 226 E HN 0.513 nan 8.360 nan 0.000 0.458 227 A N 0.322 123.147 122.820 0.009 0.000 2.019 227 A HA -0.197 4.123 4.320 0.000 0.000 0.219 227 A C 1.721 179.310 177.584 0.009 0.000 1.164 227 A CA 1.676 53.718 52.037 0.008 0.000 0.644 227 A CB -0.275 18.729 19.000 0.007 0.000 0.805 227 A HN 0.347 nan 8.150 nan 0.000 0.449 228 E N -1.120 119.085 120.200 0.009 0.000 2.481 228 E HA 0.101 4.451 4.350 0.000 0.000 0.198 228 E C 1.502 178.109 176.600 0.012 0.000 1.027 228 E CA -0.212 56.193 56.400 0.010 0.000 0.900 228 E CB 0.089 29.794 29.700 0.008 0.000 0.993 228 E HN 0.439 nan 8.360 nan 0.000 0.482 229 L N 1.467 122.699 121.223 0.014 0.000 2.021 229 L HA -0.298 4.042 4.340 0.000 0.000 0.215 229 L C 2.315 179.196 176.870 0.019 0.000 1.074 229 L CA 2.065 56.915 54.840 0.018 0.000 0.760 229 L CB -0.358 41.715 42.059 0.023 0.000 0.889 229 L HN 0.073 nan 8.230 nan 0.000 0.433 230 Q N -0.908 118.903 119.800 0.018 0.000 2.083 230 Q HA -0.212 4.128 4.340 0.000 0.000 0.198 230 Q C 2.169 178.178 176.000 0.015 0.000 0.969 230 Q CA 1.593 57.407 55.803 0.018 0.000 0.838 230 Q CB -0.213 28.535 28.738 0.017 0.000 0.900 230 Q HN 0.516 nan 8.270 nan 0.000 0.436 231 E N 0.422 120.630 120.200 0.013 0.000 2.077 231 E HA -0.221 4.129 4.350 0.000 0.000 0.193 231 E C 1.715 178.322 176.600 0.011 0.000 0.989 231 E CA 1.643 58.050 56.400 0.012 0.000 0.800 231 E CB -0.214 29.492 29.700 0.010 0.000 0.746 231 E HN 0.451 nan 8.360 nan 0.000 0.452 232 E N -0.641 119.565 120.200 0.010 0.000 2.072 232 E HA -0.110 4.240 4.350 0.000 0.000 0.191 232 E C 1.942 178.546 176.600 0.007 0.000 0.985 232 E CA 2.040 58.444 56.400 0.007 0.000 0.801 232 E CB -0.624 29.080 29.700 0.006 0.000 0.750 232 E HN 0.240 nan 8.360 nan 0.000 0.452 233 T N 0.836 115.396 114.554 0.010 0.000 2.746 233 T HA -0.125 4.225 4.350 0.000 0.000 0.267 233 T C 1.652 176.358 174.700 0.010 0.000 1.039 233 T CA 1.581 63.687 62.100 0.010 0.000 1.142 233 T CB -0.131 68.748 68.868 0.017 0.000 0.866 233 T HN 0.154 nan 8.240 nan 0.000 0.444 234 M N 0.726 120.334 119.600 0.012 0.000 2.200 234 M HA 0.069 4.549 4.480 0.000 0.000 0.265 234 M C 2.314 178.622 176.300 0.014 0.000 1.066 234 M CA 0.997 56.305 55.300 0.013 0.000 1.127 234 M CB -1.028 31.581 32.600 0.015 0.000 1.379 234 M HN 0.208 nan 8.290 nan 0.000 0.420 235 R N 0.873 121.381 120.500 0.013 0.000 2.136 235 R HA -0.214 4.127 4.340 0.000 0.000 0.242 235 R C 2.030 178.337 176.300 0.011 0.000 1.131 235 R CA 2.038 58.145 56.100 0.013 0.000 0.937 235 R CB -0.455 29.851 30.300 0.010 0.000 0.863 235 R HN 0.325 nan 8.270 nan 0.000 0.435 236 I N 0.344 120.917 120.570 0.005 0.000 2.202 236 I HA -0.231 3.939 4.170 0.000 0.000 0.242 236 I C 2.695 178.813 176.117 0.002 0.000 1.091 236 I CA 1.272 62.572 61.300 -0.000 0.000 1.368 236 I CB -0.484 37.511 38.000 -0.009 0.000 1.058 236 I HN 0.322 nan 8.210 nan 0.000 0.410 237 A N 0.955 123.777 122.820 0.004 0.000 1.883 237 A HA -0.237 4.083 4.320 0.000 0.000 0.217 237 A C 2.416 180.008 177.584 0.014 0.000 1.186 237 A CA 1.747 53.788 52.037 0.005 0.000 0.624 237 A CB -0.658 18.346 19.000 0.007 0.000 0.822 237 A HN 0.323 nan 8.150 nan 0.000 0.444 238 R N -0.926 119.586 120.500 0.020 0.000 2.096 238 R HA -0.134 4.206 4.340 0.000 0.000 0.235 238 R C 2.316 178.642 176.300 0.042 0.000 1.127 238 R CA 1.560 57.678 56.100 0.031 0.000 0.968 238 R CB -0.211 30.108 30.300 0.032 0.000 0.861 238 R HN 0.441 nan 8.270 nan 0.000 0.440 239 K N 1.498 121.920 120.400 0.035 0.000 2.002 239 K HA -0.094 4.226 4.320 0.000 0.000 0.209 239 K C 1.766 178.390 176.600 0.040 0.000 1.048 239 K CA 1.510 57.823 56.287 0.043 0.000 0.930 239 K CB -0.379 32.138 32.500 0.029 0.000 0.714 239 K HN 0.097 nan 8.250 nan 0.000 0.438 240 I N 0.470 121.050 120.570 0.017 0.000 2.208 240 I HA -0.265 3.905 4.170 0.000 0.000 0.245 240 I C 2.176 178.302 176.117 0.014 0.000 1.097 240 I CA 1.375 62.676 61.300 0.001 0.000 1.363 240 I CB -0.418 37.574 38.000 -0.014 0.000 1.051 240 I HN 0.235 nan 8.210 nan 0.000 0.413 241 A N 0.382 123.219 122.820 0.028 0.000 2.119 241 A HA -0.131 4.189 4.320 0.000 0.000 0.217 241 A C 2.327 179.971 177.584 0.099 0.000 1.153 241 A CA 1.541 53.600 52.037 0.038 0.000 0.692 241 A CB -0.534 18.483 19.000 0.029 0.000 0.799 241 A HN 0.523 nan 8.150 nan 0.000 0.458 242 S N -1.060 114.716 115.700 0.127 0.000 2.593 242 S HA 0.354 4.824 4.470 0.000 0.000 0.217 242 S C 0.502 175.312 174.600 0.350 0.000 0.966 242 S CA -0.304 58.029 58.200 0.222 0.000 0.914 242 S CB -0.491 62.817 63.200 0.179 0.000 0.776 242 S HN 0.347 nan 8.310 nan 0.000 0.523 243 L N 0.875 122.180 121.223 0.137 0.000 2.376 243 L HA 0.510 4.850 4.340 0.000 0.000 0.267 243 L C 0.657 177.211 176.870 -0.525 0.000 1.035 243 L CA -0.925 53.802 54.840 -0.189 0.000 0.800 243 L CB 1.058 43.012 42.059 -0.176 0.000 1.290 243 L HN 0.061 nan 8.230 nan 0.000 0.462 244 S N 0.002 114.977 115.700 -1.209 0.000 2.488 244 S HA 0.087 4.557 4.470 0.000 0.000 0.278 244 S C 1.131 175.615 174.600 -0.193 0.000 1.259 244 S CA -0.215 57.537 58.200 -0.748 0.000 1.061 244 S CB 0.410 63.037 63.200 -0.956 0.000 0.910 244 S HN 0.632 nan 8.310 nan 0.000 0.491 245 R N 4.916 125.527 120.500 0.184 0.000 2.080 245 R HA -0.053 4.287 4.340 0.000 0.000 0.236 245 R C -0.884 175.420 176.300 0.005 0.000 1.137 245 R CA 1.889 58.019 56.100 0.050 0.000 0.943 245 R CB -1.066 29.236 30.300 0.004 0.000 0.846 245 R HN 0.560 nan 8.270 nan 0.000 0.431 246 P HA -0.061 nan 4.420 nan 0.000 0.221 246 P C 1.405 178.679 177.300 -0.043 0.000 1.150 246 P CA 0.871 63.969 63.100 -0.004 0.000 0.800 246 P CB 0.017 31.725 31.700 0.013 0.000 0.787 247 V N -0.024 119.826 119.914 -0.107 0.000 2.307 247 V HA -0.164 3.956 4.120 0.000 0.000 0.245 247 V C 2.648 178.685 176.094 -0.096 0.000 1.045 247 V CA 1.630 63.856 62.300 -0.123 0.000 1.024 247 V CB -1.097 30.593 31.823 -0.222 0.000 0.651 247 V HN -0.058 nan 8.190 nan 0.000 0.449 248 V N -0.685 119.164 119.914 -0.109 0.000 2.427 248 V HA -0.213 3.907 4.120 0.000 0.000 0.248 248 V C 2.602 178.678 176.094 -0.030 0.000 1.051 248 V CA 2.186 64.440 62.300 -0.077 0.000 1.048 248 V CB -0.472 31.300 31.823 -0.085 0.000 0.666 248 V HN 0.568 nan 8.190 nan 0.000 0.456 249 S N -0.207 115.485 115.700 -0.014 0.000 2.368 249 S HA -0.139 4.331 4.470 0.000 0.000 0.224 249 S C 1.912 176.529 174.600 0.029 0.000 1.029 249 S CA 1.707 59.918 58.200 0.018 0.000 0.988 249 S CB -0.250 62.961 63.200 0.017 0.000 0.838 249 S HN 0.451 nan 8.310 nan 0.000 0.462 250 L N 1.789 123.021 121.223 0.014 0.000 2.056 250 L HA 0.146 4.486 4.340 0.000 0.000 0.207 250 L C 2.310 179.200 176.870 0.033 0.000 1.078 250 L CA 2.217 57.071 54.840 0.025 0.000 0.749 250 L CB -1.355 40.711 42.059 0.011 0.000 0.901 250 L HN 0.347 nan 8.230 nan 0.000 0.433 251 G N -0.522 108.284 108.800 0.011 0.000 2.505 251 G HA2 -0.398 3.562 3.960 0.000 0.000 0.220 251 G HA3 -0.398 3.562 3.960 0.000 0.000 0.220 251 G C 1.730 176.654 174.900 0.039 0.000 1.145 251 G CA 1.197 46.304 45.100 0.012 0.000 0.761 251 G HN 0.494 nan 8.290 nan 0.000 0.571 252 K N 0.342 120.768 120.400 0.044 0.000 2.021 252 K HA 0.232 4.552 4.320 0.000 0.000 0.205 252 K C 2.878 179.609 176.600 0.218 0.000 1.047 252 K CA 1.049 57.386 56.287 0.082 0.000 0.943 252 K CB -0.340 32.225 32.500 0.109 0.000 0.725 252 K HN 0.162 nan 8.250 nan 0.000 0.439 253 A N 0.873 123.806 122.820 0.189 0.000 1.883 253 A HA -0.172 4.148 4.320 0.000 0.000 0.217 253 A C 2.210 179.900 177.584 0.178 0.000 1.186 253 A CA 2.406 54.564 52.037 0.201 0.000 0.624 253 A CB -1.302 17.767 19.000 0.116 0.000 0.822 253 A HN 0.483 nan 8.150 nan 0.000 0.444 254 T N -0.880 113.748 114.554 0.123 0.000 2.759 254 T HA -0.158 4.192 4.350 0.000 0.000 0.269 254 T C 1.570 176.314 174.700 0.073 0.000 1.042 254 T CA 1.614 63.765 62.100 0.086 0.000 1.140 254 T CB -0.408 68.498 68.868 0.064 0.000 0.864 254 T HN 0.503 nan 8.240 nan 0.000 0.455 255 F N 0.948 120.847 119.950 -0.086 0.000 2.075 255 F HA -0.126 4.401 4.527 0.000 0.000 0.297 255 F C 1.899 177.585 175.800 -0.190 0.000 1.113 255 F CA 1.172 59.055 58.000 -0.195 0.000 1.218 255 F CB -0.445 38.355 39.000 -0.333 0.000 0.984 255 F HN 0.140 nan 8.300 nan 0.000 0.472 256 Y N 0.490 120.917 120.300 0.213 0.000 2.421 256 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 256 Y C 2.467 178.345 175.900 -0.036 0.000 1.136 256 Y CA 1.348 59.490 58.100 0.070 0.000 1.255 256 Y CB -0.733 37.816 38.460 0.148 0.000 0.991 256 Y HN 0.085 nan 8.280 nan 0.000 0.552 257 K N 0.583 121.045 120.400 0.102 0.000 2.103 257 K HA -0.215 4.105 4.320 0.000 0.000 0.204 257 K C 1.876 178.451 176.600 -0.042 0.000 1.052 257 K CA 1.635 57.944 56.287 0.037 0.000 0.945 257 K CB 0.126 32.654 32.500 0.046 0.000 0.722 257 K HN 0.456 nan 8.250 nan 0.000 0.443 258 Q N 0.100 119.829 119.800 -0.119 0.000 2.269 258 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 258 Q C 1.861 177.720 176.000 -0.235 0.000 0.946 258 Q CA 0.624 56.322 55.803 -0.175 0.000 0.877 258 Q CB -0.424 28.183 28.738 -0.218 0.000 0.963 258 Q HN 0.080 nan 8.270 nan 0.000 0.472 259 L N 1.734 122.770 121.223 -0.311 0.000 2.051 259 L HA -0.112 4.228 4.340 0.000 0.000 0.214 259 L C -0.614 176.150 176.870 -0.176 0.000 1.076 259 L CA 1.946 56.592 54.840 -0.323 0.000 0.758 259 L CB -1.089 40.782 42.059 -0.314 0.000 0.890 259 L HN 0.360 nan 8.230 nan 0.000 0.433 260 P HA 0.010 nan 4.420 nan 0.000 0.255 260 P C 0.019 177.276 177.300 -0.072 0.000 1.248 260 P CA 0.104 63.161 63.100 -0.071 0.000 0.807 260 P CB 0.168 31.846 31.700 -0.036 0.000 1.150 261 Q N 1.466 121.212 119.800 -0.091 0.000 2.382 261 Q HA 0.097 4.437 4.340 0.000 0.000 0.229 261 Q C 0.575 176.521 176.000 -0.089 0.000 1.006 261 Q CA 0.100 55.857 55.803 -0.077 0.000 0.916 261 Q CB 0.459 29.148 28.738 -0.081 0.000 1.235 261 Q HN 0.308 nan 8.270 nan 0.000 0.512 262 D N 0.007 120.368 120.400 -0.066 0.000 2.363 262 D HA -0.052 4.588 4.640 0.000 0.000 0.240 262 D C 1.004 177.236 176.300 -0.113 0.000 1.236 262 D CA -0.431 53.526 54.000 -0.071 0.000 0.927 262 D CB 1.062 41.837 40.800 -0.040 0.000 1.150 262 D HN 0.333 nan 8.370 nan 0.000 0.458 263 L N 1.002 122.157 121.223 -0.113 0.000 2.056 263 L HA 0.036 4.376 4.340 0.000 0.000 0.207 263 L C 2.420 179.204 176.870 -0.143 0.000 1.078 263 L CA 2.282 57.024 54.840 -0.163 0.000 0.749 263 L CB -0.938 41.076 42.059 -0.075 0.000 0.901 263 L HN 0.687 nan 8.230 nan 0.000 0.433 264 G N -1.895 106.842 108.800 -0.106 0.000 2.446 264 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 264 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 264 G C 1.456 176.121 174.900 -0.391 0.000 1.168 264 G CA 1.280 46.247 45.100 -0.222 0.000 0.771 264 G HN 0.413 nan 8.290 nan 0.000 0.551 265 T N 1.664 116.122 114.554 -0.161 0.000 2.777 265 T HA 0.072 4.422 4.350 0.000 0.000 0.266 265 T C 2.834 177.518 174.700 -0.027 0.000 1.040 265 T CA 1.429 63.544 62.100 0.025 0.000 1.141 265 T CB -0.429 68.494 68.868 0.091 0.000 0.868 265 T HN 0.380 nan 8.240 nan 0.000 0.444 266 A N 0.762 123.502 122.820 -0.135 0.000 1.892 266 A HA -0.169 4.151 4.320 0.000 0.000 0.218 266 A C 2.066 179.529 177.584 -0.201 0.000 1.188 266 A CA 1.707 53.618 52.037 -0.210 0.000 0.631 266 A CB -1.089 17.709 19.000 -0.338 0.000 0.822 266 A HN 0.536 nan 8.150 nan 0.000 0.447 267 Y N -1.761 118.460 120.300 -0.132 0.000 2.263 267 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 267 Y C 2.297 178.157 175.900 -0.066 0.000 1.130 267 Y CA 0.896 58.920 58.100 -0.126 0.000 1.179 267 Y CB -0.808 37.542 38.460 -0.182 0.000 0.998 267 Y HN 0.413 nan 8.280 nan 0.000 0.532 268 Y N -0.502 119.876 120.300 0.131 0.000 2.128 268 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 268 Y C 2.433 178.360 175.900 0.046 0.000 1.154 268 Y CA 1.047 59.188 58.100 0.069 0.000 1.149 268 Y CB -1.155 37.328 38.460 0.039 0.000 0.976 268 Y HN 0.059 nan 8.280 nan 0.000 0.505 269 L N -0.671 120.675 121.223 0.205 0.000 1.994 269 L HA -0.236 4.104 4.340 0.000 0.000 0.208 269 L C 2.538 179.458 176.870 0.083 0.000 1.071 269 L CA 2.227 57.133 54.840 0.111 0.000 0.745 269 L CB -1.154 40.938 42.059 0.055 0.000 0.892 269 L HN 0.366 nan 8.230 nan 0.000 0.431 270 T N -4.349 110.246 114.554 0.069 0.000 2.821 270 T HA -0.109 4.241 4.350 0.000 0.000 0.267 270 T C 2.008 176.761 174.700 0.087 0.000 1.046 270 T CA 1.238 63.377 62.100 0.064 0.000 1.139 270 T CB -0.355 68.540 68.868 0.046 0.000 0.871 270 T HN 0.148 nan 8.240 nan 0.000 0.454 271 S N 1.673 117.444 115.700 0.119 0.000 2.370 271 S HA -0.169 4.301 4.470 0.000 0.000 0.226 271 S C 2.155 176.800 174.600 0.076 0.000 1.033 271 S CA 1.517 59.776 58.200 0.098 0.000 1.011 271 S CB -0.513 62.754 63.200 0.112 0.000 0.852 271 S HN 0.497 nan 8.310 nan 0.000 0.457 272 Q N 1.072 120.922 119.800 0.083 0.000 2.297 272 Q HA 0.197 4.537 4.340 0.000 0.000 0.204 272 Q C 1.829 177.856 176.000 0.046 0.000 0.962 272 Q CA 1.236 57.076 55.803 0.061 0.000 0.879 272 Q CB -0.445 28.330 28.738 0.062 0.000 0.947 272 Q HN 0.497 nan 8.270 nan 0.000 0.462 273 A N -0.536 122.313 122.820 0.048 0.000 1.935 273 A HA -0.012 4.308 4.320 0.000 0.000 0.214 273 A C 1.832 179.435 177.584 0.031 0.000 1.178 273 A CA 0.975 53.034 52.037 0.038 0.000 0.640 273 A CB -0.269 18.754 19.000 0.039 0.000 0.825 273 A HN 0.334 nan 8.150 nan 0.000 0.447 274 M N 0.030 119.651 119.600 0.035 0.000 2.080 274 M HA -0.131 4.349 4.480 0.000 0.000 0.260 274 M C 2.184 178.498 176.300 0.023 0.000 1.068 274 M CA 1.421 56.737 55.300 0.027 0.000 1.109 274 M CB -1.429 31.189 32.600 0.030 0.000 1.342 274 M HN 0.230 nan 8.290 nan 0.000 0.405 275 V N 0.826 120.756 119.914 0.027 0.000 2.343 275 V HA -0.265 3.855 4.120 0.000 0.000 0.247 275 V C 2.031 178.138 176.094 0.021 0.000 1.051 275 V CA 1.904 64.219 62.300 0.024 0.000 1.036 275 V CB -0.870 30.968 31.823 0.026 0.000 0.654 275 V HN 0.346 nan 8.190 nan 0.000 0.451 276 D N -0.075 120.338 120.400 0.022 0.000 2.117 276 D HA -0.187 4.453 4.640 0.000 0.000 0.197 276 D C 2.040 178.350 176.300 0.017 0.000 0.987 276 D CA 1.668 55.680 54.000 0.019 0.000 0.829 276 D CB -0.538 40.274 40.800 0.020 0.000 0.961 276 D HN 0.573 nan 8.370 nan 0.000 0.460 277 N N 0.148 118.857 118.700 0.015 0.000 2.061 277 N HA -0.136 4.604 4.740 0.000 0.000 0.193 277 N C 1.955 177.474 175.510 0.014 0.000 1.030 277 N CA 0.608 53.663 53.050 0.008 0.000 0.856 277 N CB -0.065 38.423 38.487 0.002 0.000 1.023 277 N HN 0.061 nan 8.380 nan 0.000 0.424 278 L N -0.000 121.233 121.223 0.018 0.000 2.187 278 L HA -0.121 4.219 4.340 0.000 0.000 0.213 278 L C 2.219 179.104 176.870 0.026 0.000 1.100 278 L CA 0.956 55.809 54.840 0.023 0.000 0.765 278 L CB -0.385 41.686 42.059 0.021 0.000 0.904 278 L HN 0.293 nan 8.230 nan 0.000 0.437 279 A N -0.555 122.278 122.820 0.023 0.000 2.208 279 A HA 0.169 4.490 4.320 0.000 0.000 0.209 279 A C 1.068 178.667 177.584 0.025 0.000 1.161 279 A CA 0.004 52.054 52.037 0.023 0.000 0.782 279 A CB -0.258 18.754 19.000 0.019 0.000 0.816 279 A HN 0.227 nan 8.150 nan 0.000 0.477 280 L N -0.415 120.823 121.223 0.026 0.000 2.417 280 L HA 0.197 4.537 4.340 0.000 0.000 0.268 280 L C 2.026 178.921 176.870 0.043 0.000 1.158 280 L CA -0.768 54.090 54.840 0.029 0.000 0.819 280 L CB 0.425 42.496 42.059 0.020 0.000 1.112 280 L HN 0.319 nan 8.230 nan 0.000 0.458 281 R N 1.397 121.925 120.500 0.047 0.000 2.091 281 R HA -0.174 4.166 4.340 0.000 0.000 0.238 281 R C 1.114 177.469 176.300 0.093 0.000 1.136 281 R CA 1.911 58.046 56.100 0.058 0.000 0.959 281 R CB -0.113 30.218 30.300 0.051 0.000 0.856 281 R HN 0.707 nan 8.270 nan 0.000 0.437 282 D N -0.683 119.782 120.400 0.109 0.000 2.178 282 D HA -0.059 4.581 4.640 0.000 0.000 0.202 282 D C 1.692 178.118 176.300 0.211 0.000 0.974 282 D CA 1.298 55.424 54.000 0.209 0.000 0.841 282 D CB -0.500 40.359 40.800 0.099 0.000 0.953 282 D HN 0.474 nan 8.370 nan 0.000 0.478 283 G N 0.703 109.562 108.800 0.099 0.000 2.459 283 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 283 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 283 G C 1.552 176.519 174.900 0.110 0.000 1.183 283 G CA 0.596 45.748 45.100 0.088 0.000 0.776 283 G HN 0.189 nan 8.290 nan 0.000 0.552 284 Q N 0.000 119.856 119.800 0.092 0.000 2.172 284 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 284 Q C 2.376 178.429 176.000 0.088 0.000 0.964 284 Q CA 1.351 57.201 55.803 0.078 0.000 0.855 284 Q CB -0.255 28.516 28.738 0.055 0.000 0.918 284 Q HN 0.627 nan 8.270 nan 0.000 0.444 285 E N 0.579 120.844 120.200 0.108 0.000 2.077 285 E HA -0.132 4.218 4.350 0.000 0.000 0.193 285 E C 1.933 178.582 176.600 0.081 0.000 0.989 285 E CA 1.693 58.138 56.400 0.075 0.000 0.800 285 E CB -0.690 29.053 29.700 0.072 0.000 0.746 285 E HN 0.334 nan 8.360 nan 0.000 0.452 286 G N 0.563 109.507 108.800 0.241 0.000 2.418 286 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 286 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 286 G C 1.728 176.737 174.900 0.182 0.000 1.158 286 G CA 1.025 46.295 45.100 0.284 0.000 0.771 286 G HN 0.331 nan 8.290 nan 0.000 0.545 287 I N 0.610 121.267 120.570 0.146 0.000 2.163 287 I HA -0.147 4.023 4.170 0.000 0.000 0.240 287 I C 3.030 179.241 176.117 0.158 0.000 1.081 287 I CA 1.461 62.841 61.300 0.133 0.000 1.353 287 I CB -0.703 37.348 38.000 0.086 0.000 1.054 287 I HN 0.082 nan 8.210 nan 0.000 0.407 288 T N 1.094 115.708 114.554 0.099 0.000 2.624 288 T HA -0.293 4.057 4.350 0.000 0.000 0.268 288 T C 2.060 176.794 174.700 0.057 0.000 1.041 288 T CA 1.826 63.966 62.100 0.067 0.000 1.159 288 T CB -0.534 68.355 68.868 0.034 0.000 0.863 288 T HN 0.506 nan 8.240 nan 0.000 0.434 289 A N 0.929 123.772 122.820 0.038 0.000 1.892 289 A HA -0.138 4.182 4.320 0.000 0.000 0.218 289 A C 2.056 179.672 177.584 0.054 0.000 1.188 289 A CA 1.986 54.025 52.037 0.003 0.000 0.631 289 A CB -1.068 17.894 19.000 -0.063 0.000 0.822 289 A HN 0.527 nan 8.150 nan 0.000 0.447 290 F N 0.382 120.324 119.950 -0.014 0.000 2.113 290 F HA -0.095 4.432 4.527 0.000 0.000 0.297 290 F C 1.947 177.745 175.800 -0.002 0.000 1.103 290 F CA 1.748 59.748 58.000 0.000 0.000 1.248 290 F CB -0.292 38.721 39.000 0.021 0.000 0.999 290 F HN 0.137 nan 8.300 nan 0.000 0.475 291 L N -0.047 121.240 121.223 0.107 0.000 2.079 291 L HA -0.236 4.104 4.340 0.000 0.000 0.210 291 L C 1.941 178.760 176.870 -0.085 0.000 1.081 291 L CA 1.433 56.275 54.840 0.004 0.000 0.752 291 L CB -0.737 41.385 42.059 0.105 0.000 0.896 291 L HN 0.261 nan 8.230 nan 0.000 0.433 292 Q N 0.270 120.035 119.800 -0.059 0.000 2.322 292 Q HA 0.052 4.392 4.340 0.000 0.000 0.203 292 Q C 0.638 176.578 176.000 -0.101 0.000 0.923 292 Q CA 0.447 56.209 55.803 -0.069 0.000 0.949 292 Q CB 0.165 28.878 28.738 -0.042 0.000 1.039 292 Q HN 0.430 nan 8.270 nan 0.000 0.496 293 K N 1.015 121.316 120.400 -0.165 0.000 3.278 293 K HA -0.261 4.059 4.320 0.000 0.000 0.270 293 K C -0.261 176.276 176.600 -0.106 0.000 0.955 293 K CA 1.748 57.931 56.287 -0.173 0.000 0.723 293 K CB -2.510 29.895 32.500 -0.159 0.000 1.382 293 K HN 0.700 nan 8.250 nan 0.000 0.461 294 R N -2.220 118.229 120.500 -0.084 0.000 2.810 294 R HA 0.714 5.054 4.340 0.000 0.000 0.266 294 R C -0.820 175.435 176.300 -0.074 0.000 1.061 294 R CA -1.161 54.897 56.100 -0.071 0.000 0.943 294 R CB 1.005 31.263 30.300 -0.071 0.000 1.237 294 R HN 0.094 nan 8.270 nan 0.000 0.459 295 K N 1.462 121.805 120.400 -0.094 0.000 2.249 295 K HA 0.334 4.654 4.320 0.000 0.000 0.280 295 K C -2.129 174.325 176.600 -0.243 0.000 1.033 295 K CA -1.715 54.492 56.287 -0.134 0.000 0.946 295 K CB 0.979 33.410 32.500 -0.115 0.000 1.005 295 K HN 0.423 nan 8.250 nan 0.000 0.469 296 P HA 0.101 nan 4.420 nan 0.000 0.278 296 P C -0.884 175.899 177.300 -0.863 0.000 1.238 296 P CA -0.462 62.211 63.100 -0.712 0.000 0.794 296 P CB 0.921 31.896 31.700 -1.208 0.000 0.955 297 V N 3.110 122.624 119.914 -0.666 0.000 2.326 297 V HA 0.239 4.359 4.120 0.000 0.000 0.281 297 V C -0.276 175.595 176.094 -0.372 0.000 1.015 297 V CA -0.554 61.465 62.300 -0.468 0.000 0.823 297 V CB 0.301 31.994 31.823 -0.216 0.000 1.009 297 V HN 0.536 nan 8.190 nan 0.000 0.436 298 W N 2.743 123.961 121.300 -0.136 0.000 2.261 298 W HA 0.403 5.063 4.660 0.000 0.000 0.323 298 W C 1.454 177.771 176.519 -0.336 0.000 1.243 298 W CA -0.234 56.928 57.345 -0.305 0.000 1.210 298 W CB 1.088 30.227 29.460 -0.535 0.000 1.149 298 W HN 0.658 nan 8.180 nan 0.000 0.562 299 S N 0.841 116.515 115.700 -0.043 0.000 2.483 299 S HA 0.009 4.479 4.470 0.000 0.000 0.221 299 S C 0.425 175.047 174.600 0.036 0.000 1.030 299 S CA 0.260 58.462 58.200 0.003 0.000 0.925 299 S CB -0.478 62.749 63.200 0.045 0.000 0.795 299 S HN 0.619 nan 8.310 nan 0.000 0.511 300 H N 0.000 119.151 119.070 0.136 0.000 2.539 300 H HA 0.000 4.556 4.556 0.000 0.000 0.296 300 H CA 0.000 56.086 56.048 0.063 0.000 1.023 300 H CB 0.000 29.790 29.762 0.046 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496