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 2ome_1_H DATA FIRST_RESID 33 DATA SEQUENCE RPLVALLDGR DCTVEMPILK DLATVAFCDA QSTQEIHEKV LNEAVGAMMY DATA SEQUENCE HTITLTREDL EKFKALRVIV RIGSGYDNVD IKAAGELGIA VCNIPSAAVE DATA SEQUENCE ETADSTICHI LNLYRRNTWL YQALREGTRV QSVEQIREVA SGAARIRGET DATA SEQUENCE LGLIGFGRTG QAVAVRAKAF GFSVIFYDPY LQDGIERSLG VQRVYTLQDL DATA SEQUENCE LYQSDCVSLH CNLNEHNHHL INDFTIKQMR QGAFLVNAAR GGLVDEKALA DATA SEQUENCE QALKEGRIRG AALDVHESEP FSFAQGPLKD APNLICTPHT AWYSEQASLE DATA SEQUENCE MREAAATEIR RAITGRIPES LRNCVNKEFF 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.306 176.300 0.010 0.000 0.893 33 R CA 0.000 56.105 56.100 0.008 0.000 0.921 33 R CB 0.000 30.304 30.300 0.007 0.000 0.687 34 P HA -0.038 nan 4.420 nan 0.000 0.264 34 P C -0.826 176.485 177.300 0.018 0.000 1.179 34 P CA -0.330 62.779 63.100 0.016 0.000 0.763 34 P CB 0.538 32.248 31.700 0.017 0.000 0.806 35 L N 4.250 125.487 121.223 0.022 0.000 2.292 35 L HA 0.334 4.674 4.340 -0.000 0.000 0.284 35 L C -0.625 176.266 176.870 0.034 0.000 1.065 35 L CA -0.397 54.458 54.840 0.025 0.000 0.806 35 L CB 1.351 43.425 42.059 0.025 0.000 1.175 35 L HN 0.111 nan 8.230 nan 0.000 0.431 36 V N 5.130 125.064 119.914 0.033 0.000 2.487 36 V HA 0.793 4.913 4.120 -0.000 0.000 0.298 36 V C -0.048 176.075 176.094 0.048 0.000 1.028 36 V CA -0.515 61.807 62.300 0.037 0.000 0.860 36 V CB 1.434 33.272 31.823 0.024 0.000 0.991 36 V HN 0.953 nan 8.190 nan 0.000 0.427 37 A N 5.211 128.069 122.820 0.063 0.000 2.304 37 A HA 0.785 5.105 4.320 -0.000 0.000 0.323 37 A C -0.727 176.904 177.584 0.078 0.000 1.195 37 A CA -0.517 51.569 52.037 0.083 0.000 0.826 37 A CB 0.992 20.061 19.000 0.115 0.000 1.184 37 A HN 0.905 nan 8.150 nan 0.000 0.496 38 L N 4.630 125.916 121.223 0.106 0.000 2.268 38 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 38 L C 0.482 177.428 176.870 0.127 0.000 1.064 38 L CA -0.566 54.330 54.840 0.093 0.000 0.824 38 L CB 0.298 42.436 42.059 0.131 0.000 1.202 38 L HN 0.904 nan 8.230 nan 0.000 0.433 39 L N 3.208 124.483 121.223 0.086 0.000 1.988 39 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 39 L C 0.982 177.928 176.870 0.127 0.000 1.071 39 L CA 1.030 55.940 54.840 0.116 0.000 0.744 39 L CB -0.323 41.798 42.059 0.104 0.000 0.893 39 L HN 0.726 nan 8.230 nan 0.000 0.433 40 D N -0.441 120.032 120.400 0.122 0.000 3.035 40 D HA 0.302 4.941 4.640 -0.000 0.000 0.290 40 D C 0.165 176.566 176.300 0.168 0.000 1.360 40 D CA -0.103 53.972 54.000 0.125 0.000 0.862 40 D CB 0.409 41.258 40.800 0.082 0.000 1.078 40 D HN 0.164 nan 8.370 nan 0.000 0.487 41 G N -0.625 108.279 108.800 0.173 0.000 2.690 41 G HA2 0.380 4.339 3.960 -0.000 0.000 0.291 41 G HA3 0.380 4.339 3.960 -0.000 0.000 0.291 41 G C -0.131 174.753 174.900 -0.027 0.000 1.403 41 G CA -0.907 44.262 45.100 0.114 0.000 0.864 41 G HN 0.090 nan 8.290 nan 0.000 0.480 42 R N -0.738 119.623 120.500 -0.232 0.000 2.119 42 R HA 0.118 4.457 4.340 -0.000 0.000 0.202 42 R C -0.039 175.732 176.300 -0.881 0.000 1.114 42 R CA 0.050 55.738 56.100 -0.686 0.000 1.089 42 R CB -0.016 30.047 30.300 -0.395 0.000 1.000 42 R HN 0.466 nan 8.270 nan 0.000 0.487 43 D N 0.123 120.296 120.400 -0.377 0.000 2.425 43 D HA -0.050 4.590 4.640 -0.000 0.000 0.247 43 D C -0.633 175.619 176.300 -0.081 0.000 1.147 43 D CA 0.178 54.055 54.000 -0.205 0.000 0.879 43 D CB 1.380 42.131 40.800 -0.082 0.000 1.179 43 D HN 0.304 nan 8.370 nan 0.000 0.456 44 C N 3.445 122.740 119.300 -0.009 0.000 3.489 44 C HA 0.198 4.658 4.460 -0.000 0.000 0.264 44 C C 1.717 176.761 174.990 0.090 0.000 2.026 44 C CA 0.488 59.565 59.018 0.098 0.000 1.705 44 C CB -1.191 26.694 27.740 0.241 0.000 3.389 44 C HN 0.773 nan 8.230 nan 0.000 0.459 45 T N -2.204 112.388 114.554 0.063 0.000 3.051 45 T HA 0.026 4.375 4.350 -0.000 0.000 0.255 45 T C 1.527 176.260 174.700 0.055 0.000 1.085 45 T CA 1.298 63.433 62.100 0.058 0.000 1.109 45 T CB -0.179 68.715 68.868 0.044 0.000 0.921 45 T HN 0.231 nan 8.240 nan 0.000 0.488 46 V N 1.727 121.677 119.914 0.060 0.000 2.379 46 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 46 V C 2.553 178.676 176.094 0.049 0.000 1.044 46 V CA 1.694 64.027 62.300 0.056 0.000 1.036 46 V CB -0.590 31.273 31.823 0.067 0.000 0.664 46 V HN 0.419 nan 8.190 nan 0.000 0.453 47 E N -0.585 119.647 120.200 0.053 0.000 2.230 47 E HA -0.044 4.305 4.350 -0.000 0.000 0.192 47 E C 1.972 178.597 176.600 0.043 0.000 0.987 47 E CA 0.658 57.084 56.400 0.043 0.000 0.841 47 E CB -0.273 29.453 29.700 0.043 0.000 0.783 47 E HN 0.492 nan 8.360 nan 0.000 0.481 48 M N 0.399 120.031 119.600 0.053 0.000 2.099 48 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 48 M C -0.984 175.338 176.300 0.037 0.000 1.067 48 M CA 1.650 56.980 55.300 0.051 0.000 1.124 48 M CB -0.500 32.138 32.600 0.063 0.000 1.353 48 M HN 0.010 nan 8.290 nan 0.000 0.410 49 P HA -0.097 nan 4.420 nan 0.000 0.217 49 P C 1.211 178.524 177.300 0.021 0.000 1.150 49 P CA 1.364 64.480 63.100 0.027 0.000 0.832 49 P CB -0.242 31.474 31.700 0.027 0.000 0.787 50 I N -1.817 118.766 120.570 0.022 0.000 2.614 50 I HA -0.144 4.026 4.170 -0.000 0.000 0.258 50 I C 1.619 177.744 176.117 0.013 0.000 1.189 50 I CA 1.291 62.601 61.300 0.016 0.000 1.462 50 I CB -0.266 37.742 38.000 0.014 0.000 1.092 50 I HN -0.071 nan 8.210 nan 0.000 0.442 51 L N -0.728 120.505 121.223 0.017 0.000 2.858 51 L HA 0.153 4.493 4.340 -0.000 0.000 0.251 51 L C 1.974 178.853 176.870 0.016 0.000 1.149 51 L CA -0.021 54.827 54.840 0.014 0.000 0.955 51 L CB -0.061 42.007 42.059 0.015 0.000 1.289 51 L HN -0.033 nan 8.230 nan 0.000 0.542 52 K N 1.459 121.870 120.400 0.019 0.000 2.071 52 K HA -0.279 4.040 4.320 -0.000 0.000 0.217 52 K C 1.692 178.301 176.600 0.014 0.000 1.054 52 K CA 2.459 58.757 56.287 0.018 0.000 0.937 52 K CB -0.068 32.443 32.500 0.018 0.000 0.719 52 K HN 0.501 nan 8.250 nan 0.000 0.454 53 D N -0.377 120.029 120.400 0.011 0.000 2.347 53 D HA -0.143 4.497 4.640 -0.000 0.000 0.215 53 D C 1.758 178.063 176.300 0.007 0.000 0.976 53 D CA 0.762 54.768 54.000 0.009 0.000 0.884 53 D CB 0.144 40.949 40.800 0.007 0.000 0.915 53 D HN 0.325 nan 8.370 nan 0.000 0.526 54 L N -0.551 120.677 121.223 0.008 0.000 2.685 54 L HA 0.395 4.735 4.340 -0.000 0.000 0.235 54 L C 0.677 177.552 176.870 0.009 0.000 1.070 54 L CA 0.164 55.008 54.840 0.007 0.000 0.888 54 L CB 0.630 42.692 42.059 0.005 0.000 1.203 54 L HN 0.020 nan 8.230 nan 0.000 0.499 55 A N -0.792 122.035 122.820 0.011 0.000 2.572 55 A HA 0.582 4.901 4.320 -0.000 0.000 0.295 55 A C -0.571 177.022 177.584 0.015 0.000 1.072 55 A CA -0.324 51.721 52.037 0.013 0.000 0.691 55 A CB 1.115 20.123 19.000 0.014 0.000 1.291 55 A HN -0.061 nan 8.150 nan 0.000 0.404 56 T N 1.714 116.277 114.554 0.014 0.000 2.799 56 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 56 T C 0.104 174.816 174.700 0.020 0.000 0.947 56 T CA 0.185 62.293 62.100 0.014 0.000 1.141 56 T CB 0.010 68.883 68.868 0.009 0.000 0.891 56 T HN 0.548 nan 8.240 nan 0.000 0.533 57 V N 2.572 122.502 119.914 0.026 0.000 2.472 57 V HA 0.856 4.975 4.120 -0.000 0.000 0.290 57 V C 0.261 176.376 176.094 0.036 0.000 1.037 57 V CA -0.910 61.414 62.300 0.040 0.000 0.908 57 V CB 1.235 33.092 31.823 0.056 0.000 0.985 57 V HN 1.072 nan 8.190 nan 0.000 0.454 58 A N 3.954 126.798 122.820 0.039 0.000 2.556 58 A HA 0.995 5.315 4.320 -0.000 0.000 0.294 58 A C -1.155 176.475 177.584 0.077 0.000 1.091 58 A CA -0.565 51.463 52.037 -0.016 0.000 0.704 58 A CB 1.896 20.854 19.000 -0.069 0.000 1.300 58 A HN 1.093 nan 8.150 nan 0.000 0.406 59 F N -1.229 118.746 119.950 0.041 0.000 2.561 59 F HA 0.668 5.195 4.527 -0.000 0.000 0.321 59 F C 0.215 176.043 175.800 0.047 0.000 1.065 59 F CA -1.143 56.885 58.000 0.047 0.000 0.934 59 F CB 1.060 40.089 39.000 0.049 0.000 1.215 59 F HN 0.364 nan 8.300 nan 0.000 0.471 60 C N -0.090 119.398 119.300 0.313 0.000 2.964 60 C HA 0.191 4.651 4.460 -0.000 0.000 0.358 60 C C 0.562 175.703 174.990 0.250 0.000 1.289 60 C CA 0.624 59.761 59.018 0.199 0.000 1.856 60 C CB -0.801 27.023 27.740 0.140 0.000 2.488 60 C HN 1.076 nan 8.230 nan 0.000 0.604 61 D N 1.303 121.875 120.400 0.287 0.000 2.751 61 D HA -0.161 4.478 4.640 -0.000 0.000 0.233 61 D C 0.078 176.444 176.300 0.109 0.000 1.149 61 D CA 0.914 55.017 54.000 0.171 0.000 0.682 61 D CB -0.956 39.956 40.800 0.187 0.000 1.068 61 D HN 0.618 nan 8.370 nan 0.000 0.429 62 A N 0.362 123.246 122.820 0.106 0.000 2.289 62 A HA 0.517 4.837 4.320 -0.000 0.000 0.298 62 A C 1.013 178.632 177.584 0.059 0.000 1.208 62 A CA -0.359 51.725 52.037 0.079 0.000 0.845 62 A CB 0.911 19.963 19.000 0.086 0.000 1.125 62 A HN 0.157 nan 8.150 nan 0.000 0.517 63 Q N 0.787 120.612 119.800 0.041 0.000 2.408 63 Q HA 0.157 4.497 4.340 -0.000 0.000 0.205 63 Q C 0.673 176.692 176.000 0.032 0.000 0.919 63 Q CA 1.020 56.838 55.803 0.025 0.000 0.932 63 Q CB 0.511 29.257 28.738 0.013 0.000 1.058 63 Q HN 0.771 nan 8.270 nan 0.000 0.517 64 S N -2.381 113.344 115.700 0.041 0.000 2.579 64 S HA 0.309 4.779 4.470 -0.000 0.000 0.272 64 S C 0.570 175.202 174.600 0.054 0.000 1.141 64 S CA -0.532 57.695 58.200 0.045 0.000 0.843 64 S CB 1.324 64.545 63.200 0.035 0.000 1.122 64 S HN 0.017 nan 8.310 nan 0.000 0.468 65 T N 2.246 116.838 114.554 0.062 0.000 2.778 65 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 65 T C 1.777 176.495 174.700 0.030 0.000 1.050 65 T CA 2.227 64.368 62.100 0.068 0.000 1.137 65 T CB -0.514 68.406 68.868 0.086 0.000 0.860 65 T HN 0.752 nan 8.240 nan 0.000 0.468 66 Q N 1.466 121.281 119.800 0.025 0.000 2.181 66 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 66 Q C 1.765 177.774 176.000 0.015 0.000 0.980 66 Q CA 1.677 57.487 55.803 0.013 0.000 0.862 66 Q CB -0.244 28.503 28.738 0.015 0.000 0.905 66 Q HN 0.601 nan 8.270 nan 0.000 0.429 67 E N -0.436 119.781 120.200 0.027 0.000 2.481 67 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 67 E C -0.305 176.322 176.600 0.045 0.000 1.047 67 E CA -0.217 56.205 56.400 0.036 0.000 0.867 67 E CB 0.172 29.897 29.700 0.041 0.000 0.858 67 E HN 0.390 nan 8.360 nan 0.000 0.513 68 I N 2.222 122.812 120.570 0.033 0.000 2.517 68 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 68 I C 0.551 176.683 176.117 0.024 0.000 1.106 68 I CA -0.290 61.027 61.300 0.029 0.000 1.402 68 I CB 0.175 38.166 38.000 -0.015 0.000 1.399 68 I HN 0.098 nan 8.210 nan 0.000 0.535 69 H N 5.265 124.305 119.070 -0.050 0.000 2.948 69 H HA -0.073 4.483 4.556 -0.000 0.000 0.351 69 H C 0.982 176.258 175.328 -0.087 0.000 1.079 69 H CA 0.294 56.307 56.048 -0.059 0.000 1.407 69 H CB 0.771 30.501 29.762 -0.053 0.000 1.373 69 H HN 0.615 nan 8.280 nan 0.000 0.605 70 E N 3.445 123.346 120.200 -0.497 0.000 2.130 70 E HA -0.234 4.115 4.350 -0.000 0.000 0.196 70 E C 1.922 178.243 176.600 -0.466 0.000 0.998 70 E CA 2.008 58.146 56.400 -0.438 0.000 0.806 70 E CB -0.026 29.462 29.700 -0.353 0.000 0.738 70 E HN 0.702 nan 8.360 nan 0.000 0.459 71 K N -0.632 119.342 120.400 -0.711 0.000 2.057 71 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 71 K C 1.922 178.410 176.600 -0.186 0.000 1.049 71 K CA 1.435 57.516 56.287 -0.344 0.000 0.931 71 K CB -0.096 32.277 32.500 -0.212 0.000 0.714 71 K HN 0.065 nan 8.250 nan 0.000 0.440 72 V N 1.510 121.331 119.914 -0.155 0.000 2.358 72 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 72 V C 2.262 178.261 176.094 -0.157 0.000 1.047 72 V CA 1.589 63.842 62.300 -0.077 0.000 1.035 72 V CB -0.363 31.454 31.823 -0.010 0.000 0.658 72 V HN 0.331 nan 8.190 nan 0.000 0.452 73 L N 0.184 121.212 121.223 -0.324 0.000 2.046 73 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 73 L C 2.432 179.148 176.870 -0.255 0.000 1.077 73 L CA 1.584 56.112 54.840 -0.520 0.000 0.747 73 L CB -0.688 41.071 42.059 -0.500 0.000 0.896 73 L HN 0.392 nan 8.230 nan 0.000 0.432 74 N N -0.227 118.367 118.700 -0.177 0.000 2.216 74 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 74 N C 1.535 177.019 175.510 -0.044 0.000 1.017 74 N CA 1.199 54.188 53.050 -0.101 0.000 0.861 74 N CB 0.072 38.497 38.487 -0.104 0.000 0.986 74 N HN 0.445 nan 8.380 nan 0.000 0.428 75 E N -0.403 119.776 120.200 -0.035 0.000 2.453 75 E HA 0.307 4.657 4.350 -0.000 0.000 0.211 75 E C -0.019 176.602 176.600 0.035 0.000 0.897 75 E CA -0.268 56.132 56.400 -0.001 0.000 1.063 75 E CB 0.611 30.304 29.700 -0.013 0.000 1.080 75 E HN 0.147 nan 8.360 nan 0.000 0.512 76 A N 1.477 124.334 122.820 0.062 0.000 2.548 76 A HA 0.050 4.370 4.320 -0.000 0.000 0.247 76 A C 1.162 178.814 177.584 0.112 0.000 1.067 76 A CA 0.104 52.203 52.037 0.103 0.000 0.757 76 A CB 0.423 19.526 19.000 0.171 0.000 0.996 76 A HN 0.086 nan 8.150 nan 0.000 0.504 77 V N 2.843 122.800 119.914 0.072 0.000 2.992 77 V HA 0.228 4.348 4.120 -0.000 0.000 0.250 77 V C 1.372 177.491 176.094 0.042 0.000 1.090 77 V CA 1.648 63.982 62.300 0.058 0.000 1.101 77 V CB 0.019 31.867 31.823 0.041 0.000 0.743 77 V HN 1.062 nan 8.190 nan 0.000 0.468 78 G N -0.910 107.912 108.800 0.037 0.000 2.620 78 G HA2 0.729 4.689 3.960 -0.000 0.000 0.301 78 G HA3 0.729 4.689 3.960 -0.000 0.000 0.301 78 G C -1.380 173.526 174.900 0.011 0.000 1.347 78 G CA 0.092 45.197 45.100 0.008 0.000 0.971 78 G HN 0.350 nan 8.290 nan 0.000 0.488 79 A N 1.512 124.314 122.820 -0.031 0.000 2.414 79 A HA 0.863 5.182 4.320 -0.000 0.000 0.306 79 A C -0.461 177.085 177.584 -0.063 0.000 1.054 79 A CA -0.634 51.386 52.037 -0.029 0.000 0.724 79 A CB 1.496 20.457 19.000 -0.065 0.000 1.267 79 A HN 0.648 nan 8.150 nan 0.000 0.418 80 M N 3.034 122.597 119.600 -0.063 0.000 2.456 80 M HA 0.697 5.177 4.480 -0.000 0.000 0.324 80 M C -0.381 175.818 176.300 -0.168 0.000 1.124 80 M CA -0.265 54.959 55.300 -0.127 0.000 0.959 80 M CB 2.064 34.584 32.600 -0.134 0.000 1.692 80 M HN 0.884 nan 8.290 nan 0.000 0.444 81 M N 0.362 119.816 119.600 -0.243 0.000 2.578 81 M HA 0.572 5.052 4.480 -0.000 0.000 0.276 81 M C -2.017 174.067 176.300 -0.360 0.000 1.245 81 M CA -0.764 54.391 55.300 -0.243 0.000 0.871 81 M CB 2.051 34.597 32.600 -0.089 0.000 1.722 81 M HN 0.622 nan 8.290 nan 0.000 0.473 82 Y N 0.019 120.268 120.300 -0.085 0.000 2.771 82 Y HA 0.363 4.913 4.550 -0.000 0.000 0.389 82 Y C 1.997 177.836 175.900 -0.103 0.000 1.289 82 Y CA 0.299 58.322 58.100 -0.128 0.000 1.485 82 Y CB 0.063 38.397 38.460 -0.210 0.000 1.596 82 Y HN 0.777 nan 8.280 nan 0.000 0.721 83 H N -1.797 117.299 119.070 0.044 0.000 2.586 83 H HA 0.108 4.664 4.556 -0.000 0.000 0.273 83 H C 1.127 176.462 175.328 0.013 0.000 0.997 83 H CA 1.062 57.103 56.048 -0.011 0.000 1.177 83 H CB -0.508 29.206 29.762 -0.081 0.000 1.471 83 H HN 0.639 nan 8.280 nan 0.000 0.538 84 T N -1.349 112.955 114.554 -0.417 0.000 3.129 84 T HA 0.243 4.593 4.350 -0.000 0.000 0.251 84 T C 0.720 175.379 174.700 -0.068 0.000 1.117 84 T CA -0.207 61.729 62.100 -0.274 0.000 1.034 84 T CB -0.052 68.628 68.868 -0.314 0.000 0.968 84 T HN 0.281 nan 8.240 nan 0.000 0.526 85 I N 1.092 121.648 120.570 -0.022 0.000 2.846 85 I HA 0.507 4.677 4.170 -0.000 0.000 0.307 85 I C -1.059 175.081 176.117 0.039 0.000 1.053 85 I CA -0.855 60.458 61.300 0.021 0.000 1.050 85 I CB 2.412 40.434 38.000 0.035 0.000 1.239 85 I HN 0.047 nan 8.210 nan 0.000 0.439 86 T N 6.483 121.066 114.554 0.048 0.000 2.841 86 T HA 0.537 4.886 4.350 -0.000 0.000 0.283 86 T C -0.623 174.109 174.700 0.053 0.000 1.000 86 T CA -0.526 61.605 62.100 0.051 0.000 0.977 86 T CB 1.479 70.379 68.868 0.053 0.000 0.979 86 T HN 0.292 nan 8.240 nan 0.000 0.446 87 L N 3.678 124.928 121.223 0.044 0.000 2.318 87 L HA 0.424 4.764 4.340 -0.000 0.000 0.277 87 L C 1.047 177.938 176.870 0.036 0.000 1.008 87 L CA -0.879 53.987 54.840 0.044 0.000 0.846 87 L CB 1.268 43.332 42.059 0.008 0.000 1.220 87 L HN 0.829 nan 8.230 nan 0.000 0.423 88 T N -1.468 113.112 114.554 0.043 0.000 2.770 88 T HA 0.212 4.562 4.350 -0.000 0.000 0.281 88 T C 1.219 175.938 174.700 0.031 0.000 0.981 88 T CA -0.450 61.670 62.100 0.033 0.000 0.955 88 T CB 1.487 70.374 68.868 0.031 0.000 1.060 88 T HN 0.650 nan 8.240 nan 0.000 0.531 89 R N 0.443 120.956 120.500 0.021 0.000 2.094 89 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 89 R C 2.365 178.680 176.300 0.026 0.000 1.137 89 R CA 2.342 58.451 56.100 0.016 0.000 0.943 89 R CB -0.638 29.666 30.300 0.008 0.000 0.850 89 R HN 0.938 nan 8.270 nan 0.000 0.433 90 E N -0.025 120.192 120.200 0.027 0.000 2.085 90 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 90 E C 1.184 177.817 176.600 0.055 0.000 0.994 90 E CA 1.832 58.251 56.400 0.031 0.000 0.801 90 E CB -0.112 29.602 29.700 0.023 0.000 0.743 90 E HN 0.444 nan 8.360 nan 0.000 0.453 91 D N 0.811 121.255 120.400 0.073 0.000 2.097 91 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 91 D C 2.239 178.669 176.300 0.216 0.000 0.989 91 D CA 1.041 55.117 54.000 0.126 0.000 0.827 91 D CB -0.342 40.534 40.800 0.127 0.000 0.966 91 D HN 0.297 nan 8.370 nan 0.000 0.456 92 L N 0.926 122.235 121.223 0.144 0.000 2.127 92 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 92 L C 2.251 179.226 176.870 0.174 0.000 1.089 92 L CA 1.101 56.017 54.840 0.126 0.000 0.757 92 L CB -0.437 41.626 42.059 0.005 0.000 0.899 92 L HN 0.006 nan 8.230 nan 0.000 0.434 93 E N 0.152 120.418 120.200 0.109 0.000 2.265 93 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 93 E C 1.932 178.584 176.600 0.087 0.000 0.996 93 E CA 0.698 57.143 56.400 0.074 0.000 0.832 93 E CB 0.042 29.762 29.700 0.033 0.000 0.756 93 E HN 0.453 nan 8.360 nan 0.000 0.491 94 K N 0.187 120.654 120.400 0.111 0.000 2.365 94 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 94 K C 0.023 176.584 176.600 -0.065 0.000 1.045 94 K CA 0.348 56.637 56.287 0.002 0.000 0.962 94 K CB 0.057 32.517 32.500 -0.066 0.000 0.759 94 K HN 0.032 nan 8.250 nan 0.000 0.469 95 F N 1.428 121.367 119.950 -0.020 0.000 2.438 95 F HA 0.096 4.623 4.527 -0.000 0.000 0.360 95 F C 1.520 177.306 175.800 -0.023 0.000 1.118 95 F CA -0.037 57.951 58.000 -0.019 0.000 1.164 95 F CB 0.940 39.933 39.000 -0.011 0.000 1.131 95 F HN -0.087 nan 8.300 nan 0.000 0.527 96 K N 2.094 122.540 120.400 0.077 0.000 2.426 96 K HA 0.504 4.824 4.320 -0.000 0.000 0.193 96 K C 1.212 177.845 176.600 0.056 0.000 1.028 96 K CA 1.004 57.316 56.287 0.042 0.000 1.047 96 K CB -0.030 32.466 32.500 -0.007 0.000 0.821 96 K HN 0.756 nan 8.250 nan 0.000 0.513 97 A N -0.660 122.218 122.820 0.097 0.000 2.606 97 A HA 0.428 4.748 4.320 -0.000 0.000 0.230 97 A C 0.322 177.964 177.584 0.098 0.000 1.279 97 A CA -0.231 51.854 52.037 0.080 0.000 1.010 97 A CB 0.187 19.223 19.000 0.059 0.000 1.271 97 A HN 0.333 nan 8.150 nan 0.000 0.584 98 L N 0.938 122.245 121.223 0.140 0.000 2.499 98 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 98 L C 1.149 178.049 176.870 0.050 0.000 1.195 98 L CA 0.735 55.624 54.840 0.082 0.000 0.882 98 L CB 0.293 42.346 42.059 -0.010 0.000 1.133 98 L HN 0.340 nan 8.230 nan 0.000 0.483 99 R N 2.667 123.199 120.500 0.052 0.000 2.287 99 R HA 0.349 4.689 4.340 -0.000 0.000 0.197 99 R C -0.949 175.399 176.300 0.080 0.000 0.900 99 R CA 0.123 56.278 56.100 0.092 0.000 1.052 99 R CB 1.015 31.375 30.300 0.099 0.000 1.117 99 R HN 0.480 nan 8.270 nan 0.000 0.568 100 V N 0.945 120.866 119.914 0.013 0.000 2.851 100 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 100 V C -1.691 174.362 176.094 -0.068 0.000 1.129 100 V CA -0.792 61.494 62.300 -0.023 0.000 0.932 100 V CB 2.225 34.027 31.823 -0.035 0.000 1.024 100 V HN 0.002 nan 8.190 nan 0.000 0.426 101 I N 6.040 126.557 120.570 -0.087 0.000 2.406 101 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 101 I C -0.832 175.225 176.117 -0.099 0.000 0.999 101 I CA -0.856 60.377 61.300 -0.112 0.000 1.124 101 I CB 2.138 40.059 38.000 -0.133 0.000 1.289 101 I HN 0.385 nan 8.210 nan 0.000 0.441 102 V N 6.501 126.356 119.914 -0.099 0.000 2.378 102 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 102 V C 0.116 176.143 176.094 -0.111 0.000 1.016 102 V CA -0.874 61.368 62.300 -0.098 0.000 0.840 102 V CB 1.545 33.314 31.823 -0.090 0.000 0.994 102 V HN 0.568 nan 8.190 nan 0.000 0.431 103 R N 4.596 125.044 120.500 -0.086 0.000 2.288 103 R HA 0.363 4.703 4.340 -0.000 0.000 0.330 103 R C -0.127 176.108 176.300 -0.108 0.000 1.069 103 R CA -0.179 55.873 56.100 -0.080 0.000 0.941 103 R CB 0.642 30.945 30.300 0.005 0.000 0.998 103 R HN 0.644 nan 8.270 nan 0.000 0.452 104 I N 3.482 123.929 120.570 -0.204 0.000 2.455 104 I HA 0.127 4.297 4.170 -0.000 0.000 0.303 104 I C 1.048 177.095 176.117 -0.115 0.000 1.180 104 I CA 0.441 61.623 61.300 -0.197 0.000 1.469 104 I CB -0.282 37.472 38.000 -0.410 0.000 1.480 104 I HN 0.695 nan 8.210 nan 0.000 0.669 105 G N 3.314 112.074 108.800 -0.067 0.000 2.359 105 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.314 105 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.314 105 G C 0.243 175.142 174.900 -0.002 0.000 1.364 105 G CA -0.080 44.984 45.100 -0.059 0.000 0.978 105 G HN 0.403 nan 8.290 nan 0.000 0.615 106 S N -1.093 114.613 115.700 0.009 0.000 2.439 106 S HA 0.400 4.870 4.470 -0.000 0.000 0.224 106 S C 1.472 176.103 174.600 0.052 0.000 1.029 106 S CA 1.288 59.515 58.200 0.044 0.000 0.946 106 S CB -0.009 63.206 63.200 0.025 0.000 0.797 106 S HN 1.967 nan 8.310 nan 0.000 0.504 107 G N 0.846 109.633 108.800 -0.022 0.000 2.415 107 G HA2 0.460 4.420 3.960 -0.000 0.000 0.269 107 G HA3 0.460 4.420 3.960 -0.000 0.000 0.269 107 G C -0.271 174.606 174.900 -0.038 0.000 1.209 107 G CA -0.665 44.353 45.100 -0.137 0.000 0.835 107 G HN 0.707 nan 8.290 nan 0.000 0.534 108 Y N -0.848 119.439 120.300 -0.021 0.000 2.777 108 Y HA 0.239 4.789 4.550 -0.000 0.000 0.248 108 Y C 1.205 177.096 175.900 -0.014 0.000 1.127 108 Y CA -0.356 57.732 58.100 -0.020 0.000 1.149 108 Y CB 0.008 38.449 38.460 -0.032 0.000 1.230 108 Y HN 0.495 nan 8.280 nan 0.000 0.586 109 D N 0.731 121.068 120.400 -0.105 0.000 2.218 109 D HA -0.233 4.407 4.640 -0.000 0.000 0.204 109 D C 0.867 177.188 176.300 0.036 0.000 0.976 109 D CA 1.348 55.319 54.000 -0.050 0.000 0.853 109 D CB -0.287 40.448 40.800 -0.108 0.000 0.939 109 D HN 0.597 nan 8.370 nan 0.000 0.481 110 N N 0.937 119.670 118.700 0.055 0.000 2.449 110 N HA -0.033 4.707 4.740 -0.000 0.000 0.191 110 N C -0.237 175.311 175.510 0.063 0.000 1.161 110 N CA -0.051 53.038 53.050 0.066 0.000 0.863 110 N CB 0.310 38.843 38.487 0.075 0.000 0.980 110 N HN 0.067 nan 8.380 nan 0.000 0.458 111 V N 0.799 120.759 119.914 0.077 0.000 2.531 111 V HA 0.130 4.250 4.120 -0.000 0.000 0.301 111 V C -0.493 175.637 176.094 0.061 0.000 1.034 111 V CA -1.096 61.236 62.300 0.055 0.000 0.865 111 V CB 1.764 33.611 31.823 0.041 0.000 0.995 111 V HN -0.010 nan 8.190 nan 0.000 0.424 112 D N 4.275 124.697 120.400 0.037 0.000 2.489 112 D HA 0.089 4.729 4.640 -0.000 0.000 0.237 112 D C 1.396 177.709 176.300 0.022 0.000 1.212 112 D CA -0.088 53.932 54.000 0.033 0.000 1.058 112 D CB 0.457 41.270 40.800 0.021 0.000 1.098 112 D HN 0.646 nan 8.370 nan 0.000 0.509 113 I N 0.102 120.693 120.570 0.035 0.000 2.567 113 I HA -0.151 4.019 4.170 -0.000 0.000 0.257 113 I C 2.104 178.229 176.117 0.013 0.000 1.184 113 I CA 0.991 62.295 61.300 0.007 0.000 1.451 113 I CB -0.400 37.585 38.000 -0.026 0.000 1.089 113 I HN 0.127 nan 8.210 nan 0.000 0.441 114 K N 1.862 122.274 120.400 0.021 0.000 2.062 114 K HA 0.255 4.575 4.320 -0.000 0.000 0.205 114 K C 2.350 178.954 176.600 0.006 0.000 1.051 114 K CA 1.331 57.630 56.287 0.019 0.000 0.941 114 K CB -1.247 31.266 32.500 0.021 0.000 0.719 114 K HN 0.591 nan 8.250 nan 0.000 0.440 115 A N 1.216 124.037 122.820 0.001 0.000 1.902 115 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 115 A C 2.791 180.361 177.584 -0.022 0.000 1.181 115 A CA 2.082 54.111 52.037 -0.012 0.000 0.623 115 A CB -0.898 18.098 19.000 -0.006 0.000 0.818 115 A HN 0.866 nan 8.150 nan 0.000 0.443 116 A N -0.327 122.485 122.820 -0.013 0.000 1.873 116 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 116 A C 2.480 180.067 177.584 0.004 0.000 1.193 116 A CA 2.214 54.243 52.037 -0.013 0.000 0.629 116 A CB -1.571 17.424 19.000 -0.009 0.000 0.826 116 A HN 0.813 nan 8.150 nan 0.000 0.447 117 G N -0.802 108.021 108.800 0.038 0.000 2.440 117 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 117 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 117 G C 1.432 176.279 174.900 -0.089 0.000 1.154 117 G CA 1.062 46.202 45.100 0.067 0.000 0.767 117 G HN 0.676 nan 8.290 nan 0.000 0.552 118 E N -0.143 120.008 120.200 -0.082 0.000 2.150 118 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 118 E C 2.106 178.580 176.600 -0.209 0.000 0.985 118 E CA 0.324 56.644 56.400 -0.133 0.000 0.814 118 E CB -0.120 29.532 29.700 -0.080 0.000 0.752 118 E HN 0.395 nan 8.360 nan 0.000 0.466 119 L N -0.219 120.902 121.223 -0.170 0.000 2.612 119 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 119 L C 1.055 177.769 176.870 -0.259 0.000 1.140 119 L CA 0.184 54.912 54.840 -0.186 0.000 0.896 119 L CB -0.028 41.972 42.059 -0.098 0.000 1.065 119 L HN 0.223 nan 8.230 nan 0.000 0.447 120 G N 1.167 109.736 108.800 -0.386 0.000 2.160 120 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 120 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 120 G C 0.014 174.889 174.900 -0.041 0.000 1.022 120 G CA -0.206 44.603 45.100 -0.484 0.000 0.741 120 G HN 0.334 nan 8.290 nan 0.000 0.508 121 I N 0.903 121.522 120.570 0.082 0.000 2.382 121 I HA 0.587 4.757 4.170 -0.000 0.000 0.286 121 I C 0.756 177.072 176.117 0.331 0.000 1.002 121 I CA -0.757 60.666 61.300 0.204 0.000 1.135 121 I CB 1.723 39.740 38.000 0.027 0.000 1.288 121 I HN 0.273 nan 8.210 nan 0.000 0.448 122 A N 6.792 129.806 122.820 0.323 0.000 2.401 122 A HA 0.614 4.934 4.320 -0.000 0.000 0.259 122 A C -0.229 177.337 177.584 -0.031 0.000 1.103 122 A CA -0.248 51.816 52.037 0.045 0.000 0.789 122 A CB 0.521 19.366 19.000 -0.259 0.000 1.035 122 A HN 0.500 nan 8.150 nan 0.000 0.491 123 V N 1.862 121.730 119.914 -0.076 0.000 2.495 123 V HA 0.449 4.568 4.120 -0.000 0.000 0.298 123 V C -0.142 175.848 176.094 -0.173 0.000 1.031 123 V CA -0.606 61.622 62.300 -0.121 0.000 0.871 123 V CB 0.888 32.632 31.823 -0.133 0.000 0.988 123 V HN 1.044 nan 8.190 nan 0.000 0.432 124 C N 4.436 123.646 119.300 -0.151 0.000 2.667 124 C HA 0.796 5.256 4.460 -0.000 0.000 0.323 124 C C 0.017 174.938 174.990 -0.115 0.000 1.214 124 C CA -0.826 58.104 59.018 -0.147 0.000 1.721 124 C CB 1.719 29.390 27.740 -0.115 0.000 2.275 124 C HN 1.014 nan 8.230 nan 0.000 0.491 125 N N -0.115 118.534 118.700 -0.086 0.000 2.966 125 N HA 0.560 5.300 4.740 -0.000 0.000 0.314 125 N C -1.643 173.858 175.510 -0.015 0.000 1.397 125 N CA -0.708 52.334 53.050 -0.013 0.000 0.776 125 N CB 0.689 39.237 38.487 0.102 0.000 1.576 125 N HN 0.393 nan 8.380 nan 0.000 0.592 126 I N 1.291 121.862 120.570 0.002 0.000 2.460 126 I HA 0.293 4.463 4.170 -0.000 0.000 0.277 126 I C -1.768 174.361 176.117 0.019 0.000 1.057 126 I CA -2.150 59.151 61.300 0.001 0.000 1.179 126 I CB 0.721 38.719 38.000 -0.003 0.000 1.329 126 I HN 0.482 nan 8.210 nan 0.000 0.478 127 P HA 0.005 nan 4.420 nan 0.000 0.236 127 P C 0.650 177.960 177.300 0.017 0.000 1.177 127 P CA 0.702 63.818 63.100 0.026 0.000 0.773 127 P CB 0.623 32.335 31.700 0.020 0.000 0.878 128 S N -2.611 113.098 115.700 0.015 0.000 3.082 128 S HA 0.505 4.975 4.470 -0.000 0.000 0.253 128 S C 1.340 175.953 174.600 0.021 0.000 0.961 128 S CA 0.081 58.287 58.200 0.010 0.000 1.129 128 S CB -0.367 62.829 63.200 -0.006 0.000 1.083 128 S HN 0.038 nan 8.310 nan 0.000 0.605 129 A N 0.990 123.834 122.820 0.040 0.000 2.072 129 A HA 0.762 5.082 4.320 -0.000 0.000 0.216 129 A C 1.685 179.314 177.584 0.076 0.000 1.156 129 A CA 0.760 52.830 52.037 0.055 0.000 0.701 129 A CB -0.295 18.747 19.000 0.071 0.000 0.816 129 A HN 1.257 nan 8.150 nan 0.000 0.458 130 A N -0.964 121.912 122.820 0.094 0.000 2.594 130 A HA 0.526 4.845 4.320 -0.000 0.000 0.292 130 A C 1.229 178.866 177.584 0.088 0.000 1.026 130 A CA 0.311 52.422 52.037 0.124 0.000 0.983 130 A CB -0.095 19.059 19.000 0.257 0.000 1.233 130 A HN 0.106 nan 8.150 nan 0.000 0.519 131 V N 0.363 120.304 119.914 0.044 0.000 2.233 131 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 131 V C 2.405 178.505 176.094 0.009 0.000 1.050 131 V CA 2.570 64.881 62.300 0.018 0.000 1.010 131 V CB -0.582 31.232 31.823 -0.015 0.000 0.637 131 V HN 0.678 nan 8.190 nan 0.000 0.444 132 E N -0.327 119.873 120.200 -0.001 0.000 2.106 132 E HA -0.227 4.122 4.350 -0.000 0.000 0.192 132 E C 2.220 178.816 176.600 -0.005 0.000 0.984 132 E CA 1.135 57.529 56.400 -0.010 0.000 0.806 132 E CB -0.141 29.549 29.700 -0.017 0.000 0.750 132 E HN 0.610 nan 8.360 nan 0.000 0.458 133 E N 0.177 120.376 120.200 -0.002 0.000 2.097 133 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 133 E C 2.065 178.674 176.600 0.015 0.000 1.000 133 E CA 1.903 58.296 56.400 -0.012 0.000 0.804 133 E CB -0.244 29.445 29.700 -0.019 0.000 0.740 133 E HN 0.165 nan 8.360 nan 0.000 0.454 134 T N -0.057 114.529 114.554 0.054 0.000 2.896 134 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 134 T C 1.924 176.666 174.700 0.070 0.000 1.050 134 T CA 0.976 63.126 62.100 0.084 0.000 1.140 134 T CB -0.261 68.679 68.868 0.120 0.000 0.877 134 T HN 0.265 nan 8.240 nan 0.000 0.457 135 A N 2.320 125.160 122.820 0.034 0.000 1.877 135 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 135 A C 2.096 179.689 177.584 0.015 0.000 1.186 135 A CA 1.713 53.757 52.037 0.012 0.000 0.620 135 A CB -0.736 18.246 19.000 -0.030 0.000 0.822 135 A HN 0.321 nan 8.150 nan 0.000 0.443 136 D N -0.233 120.169 120.400 0.003 0.000 2.104 136 D HA -0.104 4.535 4.640 -0.000 0.000 0.194 136 D C 2.252 178.534 176.300 -0.030 0.000 0.994 136 D CA 1.663 55.656 54.000 -0.011 0.000 0.830 136 D CB -0.513 40.272 40.800 -0.025 0.000 0.959 136 D HN 0.337 nan 8.370 nan 0.000 0.452 137 S N -0.505 115.181 115.700 -0.023 0.000 2.382 137 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 137 S C 2.034 176.642 174.600 0.013 0.000 1.027 137 S CA 1.432 59.604 58.200 -0.047 0.000 0.991 137 S CB -0.283 62.915 63.200 -0.004 0.000 0.823 137 S HN 0.315 nan 8.310 nan 0.000 0.469 138 T N 2.695 117.304 114.554 0.091 0.000 2.674 138 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 138 T C 1.751 176.482 174.700 0.051 0.000 1.039 138 T CA 1.003 63.188 62.100 0.141 0.000 1.150 138 T CB -0.293 68.684 68.868 0.181 0.000 0.864 138 T HN 0.239 nan 8.240 nan 0.000 0.427 139 I N 1.153 121.716 120.570 -0.011 0.000 2.208 139 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 139 I C 2.916 178.962 176.117 -0.119 0.000 1.097 139 I CA 0.926 62.175 61.300 -0.084 0.000 1.363 139 I CB -1.288 36.674 38.000 -0.064 0.000 1.051 139 I HN 0.414 nan 8.210 nan 0.000 0.413 140 C N 0.733 119.961 119.300 -0.121 0.000 2.413 140 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 140 C C 2.801 177.661 174.990 -0.216 0.000 1.236 140 C CA 1.375 60.281 59.018 -0.188 0.000 1.735 140 C CB -1.278 26.318 27.740 -0.239 0.000 2.031 140 C HN 0.503 nan 8.230 nan 0.000 0.474 141 H N 0.016 119.006 119.070 -0.133 0.000 2.352 141 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 141 H C 2.153 177.368 175.328 -0.187 0.000 1.097 141 H CA 2.343 58.293 56.048 -0.164 0.000 1.311 141 H CB -0.113 29.565 29.762 -0.140 0.000 1.377 141 H HN 0.472 nan 8.280 nan 0.000 0.504 142 I N 0.320 120.877 120.570 -0.021 0.000 2.127 142 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 142 I C 2.029 178.119 176.117 -0.044 0.000 1.075 142 I CA 1.244 62.513 61.300 -0.051 0.000 1.334 142 I CB -0.325 37.627 38.000 -0.080 0.000 1.040 142 I HN 0.247 nan 8.210 nan 0.000 0.405 143 L N 0.404 121.563 121.223 -0.107 0.000 2.131 143 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 143 L C 2.318 179.122 176.870 -0.109 0.000 1.092 143 L CA 1.148 55.923 54.840 -0.109 0.000 0.759 143 L CB -0.787 41.171 42.059 -0.168 0.000 0.903 143 L HN 0.374 nan 8.230 nan 0.000 0.435 144 N N 0.233 118.827 118.700 -0.177 0.000 2.166 144 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 144 N C 1.938 177.228 175.510 -0.366 0.000 1.019 144 N CA 1.228 54.121 53.050 -0.262 0.000 0.856 144 N CB -0.084 38.215 38.487 -0.314 0.000 0.993 144 N HN 0.347 nan 8.380 nan 0.000 0.426 145 L N -0.774 120.210 121.223 -0.398 0.000 2.072 145 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 145 L C 1.903 178.470 176.870 -0.506 0.000 1.079 145 L CA 0.968 55.451 54.840 -0.595 0.000 0.752 145 L CB -0.412 41.070 42.059 -0.962 0.000 0.906 145 L HN 0.122 nan 8.230 nan 0.000 0.436 146 Y N -0.516 119.560 120.300 -0.374 0.000 2.395 146 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 146 Y C 2.408 178.308 175.900 -0.000 0.000 1.123 146 Y CA 0.744 58.775 58.100 -0.115 0.000 1.227 146 Y CB 0.237 38.663 38.460 -0.056 0.000 1.012 146 Y HN -0.012 nan 8.280 nan 0.000 0.552 147 R N -0.254 120.307 120.500 0.102 0.000 2.404 147 R HA 0.211 4.551 4.340 -0.000 0.000 0.237 147 R C 0.273 176.622 176.300 0.082 0.000 0.907 147 R CA 0.164 56.316 56.100 0.087 0.000 1.063 147 R CB 0.316 30.643 30.300 0.045 0.000 1.134 147 R HN 0.283 nan 8.270 nan 0.000 0.529 148 R N 0.003 120.534 120.500 0.050 0.000 3.875 148 R HA -0.206 4.134 4.340 -0.000 0.000 0.321 148 R C 0.521 176.856 176.300 0.057 0.000 1.196 148 R CA 0.900 57.075 56.100 0.124 0.000 0.868 148 R CB -2.509 28.010 30.300 0.365 0.000 1.333 148 R HN 0.427 nan 8.270 nan 0.000 0.522 149 N N 0.217 118.898 118.700 -0.032 0.000 2.104 149 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 149 N C 1.261 176.765 175.510 -0.010 0.000 1.024 149 N CA 1.940 54.982 53.050 -0.014 0.000 0.853 149 N CB -0.074 38.381 38.487 -0.053 0.000 1.008 149 N HN 0.281 nan 8.380 nan 0.000 0.424 150 T N 0.220 114.695 114.554 -0.133 0.000 2.737 150 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 150 T C 1.341 176.086 174.700 0.076 0.000 1.038 150 T CA 0.829 62.868 62.100 -0.100 0.000 1.144 150 T CB -0.174 68.535 68.868 -0.266 0.000 0.866 150 T HN 0.391 nan 8.240 nan 0.000 0.434 151 W N 1.220 122.574 121.300 0.090 0.000 2.425 151 W HA 0.147 4.807 4.660 -0.000 0.000 0.277 151 W C 1.958 178.519 176.519 0.070 0.000 1.231 151 W CA 0.162 57.552 57.345 0.074 0.000 1.248 151 W CB -1.176 28.316 29.460 0.053 0.000 1.117 151 W HN 0.318 nan 8.180 nan 0.000 0.568 152 L N -1.143 120.253 121.223 0.288 0.000 2.109 152 L HA -0.237 4.102 4.340 -0.000 0.000 0.207 152 L C 2.461 179.435 176.870 0.173 0.000 1.086 152 L CA 1.359 56.315 54.840 0.193 0.000 0.760 152 L CB -1.218 40.934 42.059 0.155 0.000 0.910 152 L HN -0.121 nan 8.230 nan 0.000 0.437 153 Y N 0.697 121.037 120.300 0.066 0.000 2.165 153 Y HA -0.338 4.211 4.550 -0.000 0.000 0.286 153 Y C 2.777 178.710 175.900 0.055 0.000 1.155 153 Y CA 1.982 60.109 58.100 0.044 0.000 1.164 153 Y CB -0.231 38.242 38.460 0.023 0.000 0.978 153 Y HN 0.183 nan 8.280 nan 0.000 0.513 154 Q N 0.115 119.974 119.800 0.099 0.000 2.050 154 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 154 Q C 2.395 178.373 176.000 -0.036 0.000 0.980 154 Q CA 1.690 57.498 55.803 0.009 0.000 0.840 154 Q CB -0.422 28.415 28.738 0.165 0.000 0.898 154 Q HN 0.608 nan 8.270 nan 0.000 0.424 155 A N 0.759 123.596 122.820 0.029 0.000 1.940 155 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 155 A C 2.050 179.612 177.584 -0.036 0.000 1.176 155 A CA 1.371 53.411 52.037 0.006 0.000 0.631 155 A CB -0.672 18.351 19.000 0.039 0.000 0.814 155 A HN 0.453 nan 8.150 nan 0.000 0.446 156 L N -1.492 119.694 121.223 -0.062 0.000 2.072 156 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 156 L C 2.818 179.603 176.870 -0.141 0.000 1.079 156 L CA 0.709 55.499 54.840 -0.084 0.000 0.752 156 L CB -0.432 41.590 42.059 -0.063 0.000 0.906 156 L HN 0.219 nan 8.230 nan 0.000 0.436 157 R N 0.657 121.006 120.500 -0.252 0.000 2.091 157 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 157 R C 1.918 178.143 176.300 -0.126 0.000 1.136 157 R CA 1.339 57.294 56.100 -0.241 0.000 0.959 157 R CB -0.590 29.506 30.300 -0.340 0.000 0.856 157 R HN 0.487 nan 8.270 nan 0.000 0.437 158 E N -0.874 119.268 120.200 -0.097 0.000 2.478 158 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 158 E C 0.610 177.182 176.600 -0.048 0.000 1.046 158 E CA 0.538 56.902 56.400 -0.060 0.000 0.870 158 E CB 0.113 29.786 29.700 -0.046 0.000 0.818 158 E HN 0.567 nan 8.360 nan 0.000 0.527 159 G N 1.463 110.232 108.800 -0.052 0.000 2.131 159 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.201 159 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.201 159 G C 0.215 175.098 174.900 -0.027 0.000 1.000 159 G CA 0.092 45.169 45.100 -0.038 0.000 0.680 159 G HN 0.187 nan 8.290 nan 0.000 0.514 160 T N 0.979 115.517 114.554 -0.025 0.000 2.888 160 T HA 0.560 4.910 4.350 -0.000 0.000 0.301 160 T C 0.780 175.475 174.700 -0.010 0.000 1.001 160 T CA 0.748 62.839 62.100 -0.015 0.000 1.147 160 T CB 0.966 69.828 68.868 -0.009 0.000 0.931 160 T HN 1.162 nan 8.240 nan 0.000 0.541 161 R N 2.263 122.759 120.500 -0.007 0.000 2.198 161 R HA 0.532 4.872 4.340 -0.000 0.000 0.339 161 R C -0.357 175.944 176.300 0.002 0.000 1.020 161 R CA -0.705 55.393 56.100 -0.003 0.000 0.864 161 R CB -0.131 30.167 30.300 -0.003 0.000 1.105 161 R HN 0.644 nan 8.270 nan 0.000 0.463 162 V N 3.588 123.506 119.914 0.006 0.000 2.247 162 V HA 0.137 4.257 4.120 -0.000 0.000 0.262 162 V C 0.774 176.874 176.094 0.010 0.000 1.096 162 V CA -0.348 61.958 62.300 0.010 0.000 0.895 162 V CB 0.898 32.731 31.823 0.017 0.000 1.141 162 V HN 0.968 nan 8.190 nan 0.000 0.478 163 Q N 1.901 121.706 119.800 0.008 0.000 2.159 163 Q HA 0.071 4.411 4.340 -0.000 0.000 0.194 163 Q C 1.427 177.432 176.000 0.008 0.000 0.968 163 Q CA 1.002 56.809 55.803 0.007 0.000 0.837 163 Q CB 0.653 29.394 28.738 0.005 0.000 0.920 163 Q HN 0.755 nan 8.270 nan 0.000 0.485 164 S N -0.964 114.741 115.700 0.008 0.000 2.652 164 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 164 S C 1.286 175.892 174.600 0.010 0.000 1.243 164 S CA -0.538 57.667 58.200 0.008 0.000 0.999 164 S CB 1.433 64.636 63.200 0.006 0.000 0.973 164 S HN 0.038 nan 8.310 nan 0.000 0.544 165 V N 1.730 121.650 119.914 0.010 0.000 2.515 165 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 165 V C 2.509 178.611 176.094 0.013 0.000 1.058 165 V CA 2.167 64.475 62.300 0.013 0.000 1.064 165 V CB -1.256 30.574 31.823 0.012 0.000 0.675 165 V HN 0.882 nan 8.190 nan 0.000 0.461 166 E N -0.081 120.125 120.200 0.010 0.000 2.077 166 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 166 E C 2.281 178.887 176.600 0.010 0.000 0.989 166 E CA 1.190 57.596 56.400 0.009 0.000 0.800 166 E CB -0.264 29.439 29.700 0.006 0.000 0.746 166 E HN 0.634 nan 8.360 nan 0.000 0.452 167 Q N -0.206 119.599 119.800 0.009 0.000 2.167 167 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 167 Q C 2.102 178.112 176.000 0.015 0.000 0.970 167 Q CA 0.865 56.674 55.803 0.010 0.000 0.855 167 Q CB -0.070 28.673 28.738 0.008 0.000 0.911 167 Q HN 0.347 nan 8.270 nan 0.000 0.438 168 I N 0.304 120.886 120.570 0.019 0.000 2.202 168 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 168 I C 2.261 178.396 176.117 0.030 0.000 1.091 168 I CA 1.220 62.536 61.300 0.026 0.000 1.368 168 I CB -0.192 37.824 38.000 0.026 0.000 1.058 168 I HN 0.125 nan 8.210 nan 0.000 0.410 169 R N 0.231 120.747 120.500 0.025 0.000 2.120 169 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 169 R C 2.184 178.499 176.300 0.024 0.000 1.123 169 R CA 1.368 57.484 56.100 0.027 0.000 0.975 169 R CB -0.321 29.992 30.300 0.021 0.000 0.866 169 R HN 0.293 nan 8.270 nan 0.000 0.446 170 E N 0.872 121.082 120.200 0.017 0.000 2.028 170 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 170 E C 1.894 178.502 176.600 0.013 0.000 0.988 170 E CA 1.263 57.669 56.400 0.010 0.000 0.799 170 E CB -0.122 29.581 29.700 0.004 0.000 0.755 170 E HN 0.024 nan 8.360 nan 0.000 0.447 171 V N 0.648 120.575 119.914 0.021 0.000 2.427 171 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 171 V C 2.054 178.179 176.094 0.052 0.000 1.051 171 V CA 1.759 64.077 62.300 0.029 0.000 1.048 171 V CB -0.674 31.170 31.823 0.034 0.000 0.666 171 V HN 0.420 nan 8.190 nan 0.000 0.456 172 A N -0.431 122.425 122.820 0.060 0.000 2.337 172 A HA 0.212 4.532 4.320 -0.000 0.000 0.227 172 A C 1.252 178.885 177.584 0.082 0.000 1.259 172 A CA 0.428 52.516 52.037 0.086 0.000 0.870 172 A CB -0.274 18.775 19.000 0.081 0.000 0.927 172 A HN 0.394 nan 8.150 nan 0.000 0.497 173 S N -0.399 115.333 115.700 0.054 0.000 2.558 173 S HA 0.364 4.834 4.470 -0.000 0.000 0.293 173 S C 1.470 176.107 174.600 0.062 0.000 1.292 173 S CA 1.184 59.410 58.200 0.043 0.000 1.063 173 S CB 0.130 63.338 63.200 0.014 0.000 0.831 173 S HN 1.884 nan 8.310 nan 0.000 0.499 174 G N 2.756 111.598 108.800 0.071 0.000 2.217 174 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.246 174 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.246 174 G C 0.321 175.319 174.900 0.164 0.000 0.990 174 G CA 0.040 45.201 45.100 0.102 0.000 0.627 174 G HN 1.650 nan 8.290 nan 0.000 0.522 175 A N 0.354 123.268 122.820 0.156 0.000 2.548 175 A HA 0.715 5.035 4.320 -0.000 0.000 0.247 175 A C 0.765 178.451 177.584 0.169 0.000 1.067 175 A CA 1.550 53.690 52.037 0.171 0.000 0.757 175 A CB 0.239 19.320 19.000 0.135 0.000 0.996 175 A HN 2.147 nan 8.150 nan 0.000 0.504 176 A N 2.829 125.788 122.820 0.232 0.000 2.380 176 A HA 0.717 5.037 4.320 -0.000 0.000 0.315 176 A C 0.242 177.956 177.584 0.216 0.000 1.101 176 A CA -0.835 51.353 52.037 0.251 0.000 0.771 176 A CB 0.719 19.935 19.000 0.360 0.000 1.287 176 A HN 1.012 nan 8.150 nan 0.000 0.436 177 R N 1.983 122.564 120.500 0.135 0.000 2.347 177 R HA 0.346 4.686 4.340 -0.000 0.000 0.304 177 R C 0.017 176.305 176.300 -0.020 0.000 1.072 177 R CA -0.177 55.951 56.100 0.048 0.000 0.980 177 R CB 0.056 30.372 30.300 0.027 0.000 0.986 177 R HN 0.742 nan 8.270 nan 0.000 0.448 178 I N 2.907 123.371 120.570 -0.176 0.000 2.277 178 I HA -0.104 4.066 4.170 -0.000 0.000 0.243 178 I C 1.208 177.056 176.117 -0.448 0.000 1.094 178 I CA 0.394 61.388 61.300 -0.510 0.000 1.393 178 I CB -0.163 37.401 38.000 -0.727 0.000 1.078 178 I HN 0.615 nan 8.210 nan 0.000 0.417 179 R N 1.431 121.773 120.500 -0.264 0.000 2.486 179 R HA 0.054 4.394 4.340 -0.000 0.000 0.303 179 R C 0.873 177.100 176.300 -0.122 0.000 0.958 179 R CA 1.291 57.280 56.100 -0.184 0.000 1.077 179 R CB 0.064 30.305 30.300 -0.099 0.000 0.921 179 R HN 0.508 nan 8.270 nan 0.000 0.406 180 G N 2.644 111.384 108.800 -0.100 0.000 2.254 180 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.225 180 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.225 180 G C -0.200 174.704 174.900 0.006 0.000 1.003 180 G CA -0.077 45.005 45.100 -0.030 0.000 0.622 180 G HN 0.608 nan 8.290 nan 0.000 0.507 181 E N 1.622 121.805 120.200 -0.029 0.000 2.398 181 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 181 E C -0.001 176.737 176.600 0.229 0.000 1.046 181 E CA 0.647 57.113 56.400 0.110 0.000 0.908 181 E CB 0.700 30.478 29.700 0.130 0.000 0.963 181 E HN 0.324 nan 8.360 nan 0.000 0.431 182 T N 2.448 117.162 114.554 0.266 0.000 2.749 182 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 182 T C -0.077 174.790 174.700 0.278 0.000 0.970 182 T CA -0.708 61.539 62.100 0.245 0.000 0.980 182 T CB 0.660 69.615 68.868 0.146 0.000 0.924 182 T HN 0.149 nan 8.240 nan 0.000 0.456 183 L N 3.661 125.020 121.223 0.226 0.000 2.265 183 L HA 0.704 5.044 4.340 -0.000 0.000 0.289 183 L C 0.283 177.181 176.870 0.047 0.000 1.033 183 L CA -0.165 54.697 54.840 0.037 0.000 0.814 183 L CB 0.545 42.421 42.059 -0.305 0.000 1.203 183 L HN 0.774 nan 8.230 nan 0.000 0.423 184 G N 6.612 115.451 108.800 0.066 0.000 2.384 184 G HA2 0.522 4.482 3.960 -0.000 0.000 0.316 184 G HA3 0.522 4.482 3.960 -0.000 0.000 0.316 184 G C -0.948 174.018 174.900 0.110 0.000 1.160 184 G CA -0.565 44.584 45.100 0.081 0.000 0.936 184 G HN 0.581 nan 8.290 nan 0.000 0.455 185 L N 3.542 124.854 121.223 0.148 0.000 2.272 185 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 185 L C 0.010 177.040 176.870 0.266 0.000 1.032 185 L CA -0.650 54.325 54.840 0.225 0.000 0.810 185 L CB 1.684 43.884 42.059 0.235 0.000 1.205 185 L HN 0.341 nan 8.230 nan 0.000 0.422 186 I N 3.550 124.270 120.570 0.250 0.000 2.291 186 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 186 I C 0.618 176.877 176.117 0.236 0.000 1.050 186 I CA -0.240 61.215 61.300 0.259 0.000 1.245 186 I CB 0.940 39.069 38.000 0.216 0.000 1.405 186 I HN 0.835 nan 8.210 nan 0.000 0.478 187 G N 5.564 114.505 108.800 0.235 0.000 3.421 187 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.686 187 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.686 187 G C -0.987 174.048 174.900 0.225 0.000 1.056 187 G CA -0.839 44.379 45.100 0.196 0.000 0.891 187 G HN 0.513 nan 8.290 nan 0.000 0.514 188 F N 4.126 124.017 119.950 -0.099 0.000 2.627 188 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 188 F C 1.004 176.650 175.800 -0.256 0.000 1.378 188 F CA -0.137 57.660 58.000 -0.339 0.000 1.134 188 F CB 0.208 38.602 39.000 -1.011 0.000 1.229 188 F HN 0.729 nan 8.300 nan 0.000 0.537 189 G N 1.229 109.895 108.800 -0.224 0.000 2.975 189 G HA2 0.164 4.124 3.960 -0.000 0.000 0.159 189 G HA3 0.164 4.124 3.960 -0.000 0.000 0.159 189 G C 1.152 175.864 174.900 -0.315 0.000 1.525 189 G CA -0.385 44.576 45.100 -0.232 0.000 1.075 189 G HN 0.287 nan 8.290 nan 0.000 0.574 190 R N -0.565 119.820 120.500 -0.192 0.000 2.066 190 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 190 R C 2.952 179.140 176.300 -0.188 0.000 1.131 190 R CA 2.037 58.030 56.100 -0.178 0.000 0.955 190 R CB -0.690 29.552 30.300 -0.096 0.000 0.851 190 R HN 0.591 nan 8.270 nan 0.000 0.432 191 T N -2.198 112.271 114.554 -0.143 0.000 2.896 191 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 191 T C 2.150 176.626 174.700 -0.373 0.000 1.050 191 T CA 0.972 62.982 62.100 -0.150 0.000 1.140 191 T CB -0.501 68.383 68.868 0.027 0.000 0.877 191 T HN 0.300 nan 8.240 nan 0.000 0.457 192 G N 1.286 109.855 108.800 -0.385 0.000 2.459 192 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.217 192 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.217 192 G C 1.650 176.358 174.900 -0.320 0.000 1.183 192 G CA 0.820 45.684 45.100 -0.394 0.000 0.776 192 G HN 0.574 nan 8.290 nan 0.000 0.552 193 Q N 0.145 119.571 119.800 -0.623 0.000 2.124 193 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 193 Q C 2.968 178.818 176.000 -0.249 0.000 0.977 193 Q CA 1.265 56.688 55.803 -0.633 0.000 0.850 193 Q CB -0.257 28.023 28.738 -0.762 0.000 0.901 193 Q HN 0.488 nan 8.270 nan 0.000 0.429 194 A N 0.065 122.748 122.820 -0.230 0.000 1.933 194 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 194 A C 2.279 179.805 177.584 -0.097 0.000 1.175 194 A CA 1.298 53.255 52.037 -0.134 0.000 0.628 194 A CB -0.571 18.360 19.000 -0.115 0.000 0.814 194 A HN 0.222 nan 8.150 nan 0.000 0.444 195 V N -0.162 119.661 119.914 -0.152 0.000 2.358 195 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 195 V C 3.055 179.137 176.094 -0.019 0.000 1.047 195 V CA 1.727 63.963 62.300 -0.106 0.000 1.035 195 V CB -1.299 30.396 31.823 -0.212 0.000 0.658 195 V HN 0.616 nan 8.190 nan 0.000 0.452 196 A N 0.048 122.885 122.820 0.029 0.000 1.884 196 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 196 A C 2.404 180.045 177.584 0.095 0.000 1.197 196 A CA 2.455 54.559 52.037 0.111 0.000 0.637 196 A CB -0.958 18.198 19.000 0.261 0.000 0.827 196 A HN 0.331 nan 8.150 nan 0.000 0.450 197 V N -0.490 119.460 119.914 0.060 0.000 2.469 197 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 197 V C 2.675 178.808 176.094 0.066 0.000 1.064 197 V CA 2.446 64.776 62.300 0.049 0.000 1.066 197 V CB -0.772 31.058 31.823 0.011 0.000 0.667 197 V HN 0.545 nan 8.190 nan 0.000 0.461 198 R N -0.464 120.088 120.500 0.086 0.000 2.127 198 R HA 0.118 4.458 4.340 -0.000 0.000 0.217 198 R C 2.337 178.821 176.300 0.306 0.000 1.074 198 R CA 1.130 57.325 56.100 0.159 0.000 0.991 198 R CB -0.443 29.950 30.300 0.154 0.000 0.895 198 R HN 0.499 nan 8.270 nan 0.000 0.450 199 A N 1.221 124.196 122.820 0.258 0.000 1.968 199 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 199 A C 1.700 179.558 177.584 0.456 0.000 1.169 199 A CA 1.138 53.414 52.037 0.397 0.000 0.638 199 A CB -0.163 18.902 19.000 0.109 0.000 0.812 199 A HN 0.163 nan 8.150 nan 0.000 0.446 200 K N -0.047 120.499 120.400 0.245 0.000 2.044 200 K HA -0.159 4.160 4.320 -0.000 0.000 0.210 200 K C 2.129 178.787 176.600 0.096 0.000 1.049 200 K CA 1.432 57.816 56.287 0.162 0.000 0.927 200 K CB -0.354 32.202 32.500 0.092 0.000 0.713 200 K HN 0.437 nan 8.250 nan 0.000 0.443 201 A N 0.304 123.119 122.820 -0.008 0.000 2.121 201 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 201 A C 1.641 179.062 177.584 -0.271 0.000 1.154 201 A CA 0.920 52.851 52.037 -0.176 0.000 0.679 201 A CB -0.576 18.253 19.000 -0.285 0.000 0.795 201 A HN 0.229 nan 8.150 nan 0.000 0.458 202 F N -0.755 119.207 119.950 0.020 0.000 2.661 202 F HA 0.274 4.800 4.527 -0.000 0.000 0.298 202 F C 1.911 177.605 175.800 -0.177 0.000 1.137 202 F CA 0.919 58.882 58.000 -0.063 0.000 1.454 202 F CB 0.063 39.055 39.000 -0.015 0.000 1.103 202 F HN 0.363 nan 8.300 nan 0.000 0.577 203 G N -0.193 108.628 108.800 0.034 0.000 2.131 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.223 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.223 203 G C 0.118 174.963 174.900 -0.092 0.000 0.990 203 G CA -0.744 44.328 45.100 -0.047 0.000 0.671 203 G HN 0.200 nan 8.290 nan 0.000 0.521 204 F N 1.538 121.525 119.950 0.062 0.000 2.484 204 F HA 0.491 5.018 4.527 -0.000 0.000 0.360 204 F C 1.288 177.114 175.800 0.043 0.000 1.101 204 F CA 0.412 58.434 58.000 0.036 0.000 1.251 204 F CB 1.350 40.374 39.000 0.040 0.000 1.132 204 F HN 0.041 nan 8.300 nan 0.000 0.570 205 S N 2.808 118.652 115.700 0.241 0.000 2.439 205 S HA 0.419 4.888 4.470 -0.000 0.000 0.282 205 S C -0.518 174.184 174.600 0.170 0.000 1.170 205 S CA -0.670 57.627 58.200 0.162 0.000 1.054 205 S CB 0.416 63.683 63.200 0.111 0.000 0.956 205 S HN 0.316 nan 8.310 nan 0.000 0.490 206 V N 5.703 125.692 119.914 0.126 0.000 2.439 206 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 206 V C 0.087 176.205 176.094 0.040 0.000 1.039 206 V CA -0.446 61.906 62.300 0.086 0.000 0.913 206 V CB 1.506 33.379 31.823 0.082 0.000 0.983 206 V HN 0.697 nan 8.190 nan 0.000 0.460 207 I N 5.070 125.655 120.570 0.025 0.000 2.686 207 I HA 0.731 4.901 4.170 -0.000 0.000 0.295 207 I C -0.689 175.424 176.117 -0.007 0.000 1.114 207 I CA -0.807 60.472 61.300 -0.034 0.000 1.038 207 I CB 1.687 39.672 38.000 -0.024 0.000 1.238 207 I HN 0.751 nan 8.210 nan 0.000 0.420 208 F N 4.990 124.809 119.950 -0.217 0.000 2.613 208 F HA 0.835 5.362 4.527 -0.000 0.000 0.314 208 F C -1.691 174.057 175.800 -0.086 0.000 1.075 208 F CA -1.278 56.606 58.000 -0.193 0.000 0.945 208 F CB 1.454 40.180 39.000 -0.457 0.000 1.310 208 F HN 0.566 nan 8.300 nan 0.000 0.467 209 Y N 2.418 122.749 120.300 0.053 0.000 2.338 209 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 209 Y C -1.824 174.213 175.900 0.227 0.000 0.968 209 Y CA -1.185 56.904 58.100 -0.018 0.000 1.123 209 Y CB 1.381 39.825 38.460 -0.026 0.000 1.165 209 Y HN 0.823 nan 8.280 nan 0.000 0.452 210 D N 8.727 128.944 120.400 -0.304 0.000 2.354 210 D HA 0.241 4.881 4.640 -0.000 0.000 0.230 210 D C -2.558 173.534 176.300 -0.347 0.000 1.361 210 D CA -1.466 52.386 54.000 -0.247 0.000 0.992 210 D CB 2.313 43.237 40.800 0.207 0.000 1.409 210 D HN 0.381 nan 8.370 nan 0.000 0.573 211 P HA 0.036 nan 4.420 nan 0.000 0.245 211 P C 0.555 177.553 177.300 -0.503 0.000 1.212 211 P CA 0.299 63.083 63.100 -0.527 0.000 0.774 211 P CB 0.064 31.395 31.700 -0.615 0.000 0.999 212 Y N -0.657 119.629 120.300 -0.025 0.000 2.481 212 Y HA 0.210 4.760 4.550 -0.000 0.000 0.258 212 Y C 1.640 177.569 175.900 0.048 0.000 1.103 212 Y CA -0.406 57.706 58.100 0.020 0.000 1.287 212 Y CB -0.172 38.299 38.460 0.018 0.000 1.108 212 Y HN -0.220 nan 8.280 nan 0.000 0.529 213 L N 1.332 122.663 121.223 0.180 0.000 2.461 213 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 213 L C 0.784 177.747 176.870 0.155 0.000 1.197 213 L CA -0.120 54.824 54.840 0.174 0.000 0.836 213 L CB 0.191 42.379 42.059 0.215 0.000 1.105 213 L HN 0.271 nan 8.230 nan 0.000 0.477 214 Q N 1.881 121.761 119.800 0.133 0.000 2.417 214 Q HA 0.123 4.462 4.340 -0.000 0.000 0.241 214 Q C -0.299 175.787 176.000 0.144 0.000 1.008 214 Q CA -0.571 55.303 55.803 0.117 0.000 0.901 214 Q CB 0.172 28.963 28.738 0.088 0.000 1.259 214 Q HN 0.611 nan 8.270 nan 0.000 0.489 215 D N 0.164 120.642 120.400 0.131 0.000 2.455 215 D HA 0.408 5.047 4.640 -0.000 0.000 0.241 215 D C 1.064 177.444 176.300 0.134 0.000 1.138 215 D CA 1.788 55.877 54.000 0.147 0.000 0.877 215 D CB 1.157 42.021 40.800 0.107 0.000 1.187 215 D HN 0.990 nan 8.370 nan 0.000 0.451 216 G N 1.390 110.285 108.800 0.159 0.000 2.545 216 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.195 216 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.195 216 G C 1.234 176.228 174.900 0.158 0.000 1.009 216 G CA 0.048 45.229 45.100 0.135 0.000 0.703 216 G HN 0.497 nan 8.290 nan 0.000 0.479 217 I N 2.441 123.132 120.570 0.201 0.000 2.286 217 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 217 I C 2.867 179.162 176.117 0.296 0.000 1.115 217 I CA 1.895 63.328 61.300 0.222 0.000 1.392 217 I CB -0.404 37.726 38.000 0.217 0.000 1.065 217 I HN 0.467 nan 8.210 nan 0.000 0.418 218 E N 2.221 122.633 120.200 0.354 0.000 2.097 218 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 218 E C 2.005 178.714 176.600 0.181 0.000 1.000 218 E CA 1.329 57.914 56.400 0.307 0.000 0.804 218 E CB -0.484 29.331 29.700 0.190 0.000 0.740 218 E HN 0.479 nan 8.360 nan 0.000 0.454 219 R N 0.929 121.517 120.500 0.147 0.000 2.062 219 R HA 0.124 4.463 4.340 -0.000 0.000 0.229 219 R C 2.653 179.011 176.300 0.097 0.000 1.128 219 R CA 1.166 57.328 56.100 0.104 0.000 0.960 219 R CB -1.199 29.154 30.300 0.088 0.000 0.855 219 R HN 0.186 nan 8.270 nan 0.000 0.432 220 S N 1.428 117.191 115.700 0.105 0.000 2.359 220 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 220 S C 1.839 176.492 174.600 0.089 0.000 1.035 220 S CA 1.024 59.275 58.200 0.084 0.000 1.018 220 S CB -0.121 63.126 63.200 0.077 0.000 0.876 220 S HN 0.213 nan 8.310 nan 0.000 0.448 221 L N 0.698 121.998 121.223 0.128 0.000 2.591 221 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 221 L C 1.351 178.293 176.870 0.120 0.000 1.133 221 L CA 0.273 55.192 54.840 0.133 0.000 0.880 221 L CB -0.862 41.322 42.059 0.208 0.000 1.033 221 L HN 0.495 nan 8.230 nan 0.000 0.450 222 G N 1.900 110.763 108.800 0.105 0.000 2.338 222 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.296 222 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.296 222 G C 0.045 174.995 174.900 0.083 0.000 1.040 222 G CA 0.539 45.688 45.100 0.082 0.000 1.004 222 G HN 0.331 nan 8.290 nan 0.000 0.509 223 V N -3.980 115.990 119.914 0.095 0.000 3.074 223 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 223 V C 0.080 176.189 176.094 0.025 0.000 1.117 223 V CA -1.381 60.957 62.300 0.064 0.000 1.014 223 V CB 1.910 33.770 31.823 0.061 0.000 1.057 223 V HN 0.338 nan 8.190 nan 0.000 0.438 224 Q N 1.184 120.964 119.800 -0.032 0.000 2.259 224 Q HA 0.525 4.865 4.340 -0.000 0.000 0.246 224 Q C -0.478 175.321 176.000 -0.335 0.000 0.920 224 Q CA -0.447 55.286 55.803 -0.115 0.000 0.895 224 Q CB 1.679 30.369 28.738 -0.081 0.000 1.220 224 Q HN 0.742 nan 8.270 nan 0.000 0.439 225 R N 1.479 121.696 120.500 -0.471 0.000 2.562 225 R HA 0.524 4.864 4.340 -0.000 0.000 0.298 225 R C -1.043 174.792 176.300 -0.775 0.000 0.961 225 R CA -0.571 54.962 56.100 -0.946 0.000 0.881 225 R CB 1.185 30.865 30.300 -1.034 0.000 1.159 225 R HN 0.504 nan 8.270 nan 0.000 0.450 226 V N 1.732 121.200 119.914 -0.744 0.000 2.881 226 V HA 0.494 4.614 4.120 -0.000 0.000 0.316 226 V C -0.682 175.054 176.094 -0.597 0.000 1.070 226 V CA -0.503 61.499 62.300 -0.497 0.000 0.976 226 V CB 1.609 33.295 31.823 -0.229 0.000 1.038 226 V HN 0.892 nan 8.190 nan 0.000 0.446 227 Y N 0.920 121.211 120.300 -0.014 0.000 2.481 227 Y HA 0.416 4.966 4.550 -0.000 0.000 0.247 227 Y C 1.146 177.079 175.900 0.055 0.000 1.151 227 Y CA 0.299 58.444 58.100 0.075 0.000 1.238 227 Y CB 0.558 39.027 38.460 0.016 0.000 1.179 227 Y HN 0.937 nan 8.280 nan 0.000 0.524 228 T N -3.633 110.859 114.554 -0.105 0.000 2.903 228 T HA 0.273 4.622 4.350 -0.000 0.000 0.299 228 T C 0.336 174.572 174.700 -0.773 0.000 1.093 228 T CA -0.776 61.094 62.100 -0.383 0.000 1.002 228 T CB 1.677 70.451 68.868 -0.156 0.000 1.127 228 T HN -0.026 nan 8.240 nan 0.000 0.488 229 L N 1.176 121.807 121.223 -0.987 0.000 2.079 229 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 229 L C 2.729 179.444 176.870 -0.258 0.000 1.081 229 L CA 1.833 56.278 54.840 -0.658 0.000 0.752 229 L CB -0.864 40.985 42.059 -0.350 0.000 0.896 229 L HN 0.919 nan 8.230 nan 0.000 0.433 230 Q N -0.511 119.187 119.800 -0.169 0.000 2.061 230 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 230 Q C 1.802 177.776 176.000 -0.044 0.000 0.984 230 Q CA 2.188 57.950 55.803 -0.067 0.000 0.846 230 Q CB -0.169 28.544 28.738 -0.042 0.000 0.902 230 Q HN 0.597 nan 8.270 nan 0.000 0.421 231 D N 0.649 120.991 120.400 -0.096 0.000 2.104 231 D HA -0.190 4.449 4.640 -0.000 0.000 0.194 231 D C 2.029 178.321 176.300 -0.013 0.000 0.994 231 D CA 0.888 54.851 54.000 -0.060 0.000 0.830 231 D CB -0.288 40.458 40.800 -0.090 0.000 0.959 231 D HN 0.256 nan 8.370 nan 0.000 0.452 232 L N 0.386 121.565 121.223 -0.073 0.000 2.046 232 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 232 L C 2.348 179.231 176.870 0.020 0.000 1.077 232 L CA 0.927 55.751 54.840 -0.027 0.000 0.747 232 L CB -0.057 41.983 42.059 -0.031 0.000 0.896 232 L HN 0.004 nan 8.230 nan 0.000 0.432 233 L N -1.935 119.298 121.223 0.015 0.000 2.109 233 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 233 L C 2.417 179.319 176.870 0.052 0.000 1.086 233 L CA 1.082 55.939 54.840 0.027 0.000 0.760 233 L CB -0.663 41.401 42.059 0.007 0.000 0.910 233 L HN 0.275 nan 8.230 nan 0.000 0.437 234 Y N 1.016 121.286 120.300 -0.050 0.000 2.224 234 Y HA -0.259 4.291 4.550 -0.000 0.000 0.289 234 Y C 2.403 178.289 175.900 -0.024 0.000 1.146 234 Y CA 1.611 59.686 58.100 -0.042 0.000 1.182 234 Y CB 0.099 38.530 38.460 -0.047 0.000 0.983 234 Y HN 0.216 nan 8.280 nan 0.000 0.524 235 Q N -0.784 119.114 119.800 0.162 0.000 2.356 235 Q HA 0.147 4.486 4.340 -0.000 0.000 0.205 235 Q C -0.019 176.018 176.000 0.061 0.000 0.901 235 Q CA -0.003 55.867 55.803 0.112 0.000 0.938 235 Q CB 0.646 29.449 28.738 0.109 0.000 1.081 235 Q HN 0.121 nan 8.270 nan 0.000 0.517 236 S N 0.954 116.684 115.700 0.049 0.000 2.462 236 S HA 0.139 4.608 4.470 -0.000 0.000 0.294 236 S C -0.014 174.631 174.600 0.074 0.000 1.144 236 S CA -0.650 57.594 58.200 0.073 0.000 1.088 236 S CB 1.231 64.476 63.200 0.074 0.000 1.009 236 S HN 0.139 nan 8.310 nan 0.000 0.484 237 D N 0.787 121.270 120.400 0.138 0.000 2.271 237 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 237 D C 0.337 176.781 176.300 0.241 0.000 0.967 237 D CA 0.655 54.755 54.000 0.167 0.000 0.867 237 D CB 0.361 41.311 40.800 0.251 0.000 0.960 237 D HN 0.399 nan 8.370 nan 0.000 0.509 238 C N 1.339 120.811 119.300 0.286 0.000 2.446 238 C HA 0.489 4.949 4.460 -0.000 0.000 0.329 238 C C -0.721 174.363 174.990 0.156 0.000 1.166 238 C CA -0.566 58.627 59.018 0.292 0.000 1.341 238 C CB 0.433 28.434 27.740 0.436 0.000 1.970 238 C HN -0.138 nan 8.230 nan 0.000 0.452 239 V N 5.312 125.299 119.914 0.121 0.000 2.398 239 V HA 0.681 4.800 4.120 -0.000 0.000 0.286 239 V C 0.223 176.348 176.094 0.052 0.000 1.026 239 V CA 0.032 62.379 62.300 0.079 0.000 0.868 239 V CB 1.774 33.635 31.823 0.063 0.000 0.982 239 V HN 0.907 nan 8.190 nan 0.000 0.443 240 S N 5.804 121.537 115.700 0.055 0.000 2.561 240 S HA 0.664 5.134 4.470 -0.000 0.000 0.303 240 S C -0.829 173.753 174.600 -0.030 0.000 1.110 240 S CA -0.679 57.523 58.200 0.003 0.000 1.034 240 S CB 0.823 64.076 63.200 0.088 0.000 1.010 240 S HN 0.565 nan 8.310 nan 0.000 0.482 241 L N 5.801 126.902 121.223 -0.203 0.000 2.319 241 L HA 0.472 4.811 4.340 -0.000 0.000 0.280 241 L C 0.399 176.959 176.870 -0.517 0.000 1.099 241 L CA -0.333 54.382 54.840 -0.208 0.000 0.828 241 L CB 0.447 42.409 42.059 -0.162 0.000 1.150 241 L HN 0.763 nan 8.230 nan 0.000 0.442 242 H N 1.910 120.990 119.070 0.017 0.000 2.885 242 H HA 0.146 4.701 4.556 -0.000 0.000 0.237 242 H C -0.307 175.020 175.328 -0.001 0.000 1.229 242 H CA -0.439 55.609 56.048 0.001 0.000 0.947 242 H CB 0.877 30.647 29.762 0.014 0.000 2.223 242 H HN 0.709 nan 8.280 nan 0.000 0.628 243 C N 1.109 120.442 119.300 0.054 0.000 2.397 243 C HA 0.537 4.997 4.460 -0.000 0.000 0.343 243 C C 0.806 175.776 174.990 -0.033 0.000 1.188 243 C CA -1.125 57.917 59.018 0.038 0.000 1.992 243 C CB 1.372 29.157 27.740 0.075 0.000 2.358 243 C HN 0.544 nan 8.230 nan 0.000 0.518 244 N N 1.608 120.266 118.700 -0.069 0.000 2.530 244 N HA 0.235 4.975 4.740 -0.000 0.000 0.273 244 N C -0.884 174.536 175.510 -0.150 0.000 1.173 244 N CA -0.349 52.611 53.050 -0.150 0.000 0.967 244 N CB 0.944 39.297 38.487 -0.223 0.000 1.109 244 N HN 0.795 nan 8.380 nan 0.000 0.453 245 L N 1.985 123.093 121.223 -0.191 0.000 2.360 245 L HA 0.219 4.558 4.340 -0.000 0.000 0.276 245 L C -0.308 176.448 176.870 -0.190 0.000 1.121 245 L CA 0.138 54.853 54.840 -0.208 0.000 0.845 245 L CB -0.474 41.434 42.059 -0.251 0.000 1.143 245 L HN 0.945 nan 8.230 nan 0.000 0.452 246 N N 0.984 119.601 118.700 -0.138 0.000 3.278 246 N HA 0.264 5.003 4.740 -0.000 0.000 0.307 246 N C 0.232 175.721 175.510 -0.034 0.000 1.551 246 N CA -0.713 52.293 53.050 -0.073 0.000 0.794 246 N CB 0.227 38.680 38.487 -0.058 0.000 1.770 246 N HN 0.455 nan 8.380 nan 0.000 0.612 247 E N -1.085 119.059 120.200 -0.094 0.000 2.160 247 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 247 E C 0.162 176.580 176.600 -0.304 0.000 0.991 247 E CA 1.486 57.742 56.400 -0.239 0.000 0.810 247 E CB -0.137 29.293 29.700 -0.451 0.000 0.742 247 E HN 0.585 nan 8.360 nan 0.000 0.466 248 H N -1.366 117.779 119.070 0.125 0.000 2.652 248 H HA 0.064 4.620 4.556 -0.000 0.000 0.274 248 H C 0.560 175.975 175.328 0.146 0.000 1.021 248 H CA 0.466 56.597 56.048 0.139 0.000 1.187 248 H CB 0.400 30.258 29.762 0.159 0.000 1.505 248 H HN 0.101 nan 8.280 nan 0.000 0.530 249 N N -0.153 118.659 118.700 0.186 0.000 2.291 249 N HA -0.058 4.682 4.740 -0.000 0.000 0.244 249 N C -0.592 174.964 175.510 0.076 0.000 1.216 249 N CA -0.249 52.891 53.050 0.149 0.000 0.879 249 N CB -0.370 38.200 38.487 0.138 0.000 1.167 249 N HN 0.262 nan 8.380 nan 0.000 0.515 250 H N 1.269 120.357 119.070 0.031 0.000 2.886 250 H HA 0.027 4.583 4.556 -0.000 0.000 0.329 250 H C 0.079 175.443 175.328 0.061 0.000 1.044 250 H CA 0.879 56.907 56.048 -0.034 0.000 1.456 250 H CB 0.306 30.003 29.762 -0.109 0.000 1.464 250 H HN 0.458 nan 8.280 nan 0.000 0.573 251 H N 1.524 120.681 119.070 0.145 0.000 2.692 251 H HA -0.215 4.341 4.556 -0.000 0.000 0.316 251 H C 1.368 176.757 175.328 0.101 0.000 1.176 251 H CA -0.134 55.980 56.048 0.110 0.000 1.142 251 H CB -0.372 29.460 29.762 0.117 0.000 1.475 251 H HN 0.411 nan 8.280 nan 0.000 0.423 252 L N 0.342 121.683 121.223 0.196 0.000 1.997 252 L HA -0.135 4.205 4.340 -0.000 0.000 0.216 252 L C 1.149 178.107 176.870 0.145 0.000 1.074 252 L CA 1.894 56.831 54.840 0.161 0.000 0.763 252 L CB -0.038 42.102 42.059 0.135 0.000 0.890 252 L HN 0.347 nan 8.230 nan 0.000 0.434 253 I N 1.201 121.843 120.570 0.119 0.000 2.329 253 I HA 0.139 4.309 4.170 -0.000 0.000 0.295 253 I C -0.070 176.089 176.117 0.071 0.000 1.109 253 I CA 0.101 61.452 61.300 0.085 0.000 1.297 253 I CB -1.145 36.887 38.000 0.053 0.000 1.433 253 I HN 0.462 nan 8.210 nan 0.000 0.509 254 N N 3.027 121.772 118.700 0.076 0.000 3.167 254 N HA 0.256 4.995 4.740 -0.000 0.000 0.323 254 N C 0.390 175.932 175.510 0.054 0.000 1.478 254 N CA -0.729 52.345 53.050 0.040 0.000 0.753 254 N CB 0.450 38.985 38.487 0.081 0.000 1.721 254 N HN 0.149 nan 8.380 nan 0.000 0.618 255 D N -1.200 119.229 120.400 0.049 0.000 2.133 255 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 255 D C 1.110 177.473 176.300 0.104 0.000 0.997 255 D CA 1.375 55.410 54.000 0.059 0.000 0.840 255 D CB -0.115 40.719 40.800 0.056 0.000 0.947 255 D HN 0.430 nan 8.370 nan 0.000 0.452 256 F N 0.472 120.423 119.950 0.002 0.000 2.128 256 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 256 F C 2.501 178.307 175.800 0.010 0.000 1.100 256 F CA 1.972 59.977 58.000 0.009 0.000 1.260 256 F CB -0.731 38.279 39.000 0.016 0.000 1.009 256 F HN 0.010 nan 8.300 nan 0.000 0.476 257 T N -1.214 113.421 114.554 0.136 0.000 2.985 257 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 257 T C 2.178 176.856 174.700 -0.037 0.000 1.076 257 T CA 1.311 63.431 62.100 0.033 0.000 1.135 257 T CB -0.911 68.037 68.868 0.133 0.000 0.890 257 T HN 0.381 nan 8.240 nan 0.000 0.480 258 I N 1.152 121.710 120.570 -0.019 0.000 2.286 258 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 258 I C 2.617 178.690 176.117 -0.072 0.000 1.115 258 I CA 1.362 62.642 61.300 -0.034 0.000 1.392 258 I CB -0.263 37.726 38.000 -0.019 0.000 1.065 258 I HN 0.244 nan 8.210 nan 0.000 0.418 259 K N 0.341 120.674 120.400 -0.112 0.000 2.362 259 K HA -0.164 4.156 4.320 -0.000 0.000 0.200 259 K C 1.834 178.341 176.600 -0.156 0.000 1.046 259 K CA 0.825 57.029 56.287 -0.139 0.000 0.952 259 K CB -0.024 32.374 32.500 -0.170 0.000 0.753 259 K HN 0.433 nan 8.250 nan 0.000 0.466 260 Q N -0.154 119.546 119.800 -0.167 0.000 2.451 260 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 260 Q C 0.270 176.232 176.000 -0.063 0.000 0.947 260 Q CA 0.199 55.935 55.803 -0.110 0.000 0.937 260 Q CB 0.228 28.898 28.738 -0.113 0.000 1.025 260 Q HN 0.299 nan 8.270 nan 0.000 0.511 261 M N 0.647 120.202 119.600 -0.074 0.000 2.202 261 M HA 0.199 4.678 4.480 -0.000 0.000 0.316 261 M C 0.063 176.293 176.300 -0.118 0.000 1.138 261 M CA -0.131 55.125 55.300 -0.073 0.000 1.151 261 M CB 0.675 33.243 32.600 -0.053 0.000 1.422 261 M HN -0.061 nan 8.290 nan 0.000 0.471 262 R N 1.217 121.637 120.500 -0.133 0.000 2.590 262 R HA 0.050 4.390 4.340 -0.000 0.000 0.274 262 R C -0.153 176.063 176.300 -0.140 0.000 1.061 262 R CA -0.458 55.542 56.100 -0.165 0.000 1.081 262 R CB 0.146 30.354 30.300 -0.153 0.000 0.984 262 R HN 0.426 nan 8.270 nan 0.000 0.448 263 Q N 1.313 121.030 119.800 -0.139 0.000 2.320 263 Q HA -0.017 4.323 4.340 -0.000 0.000 0.311 263 Q C 0.731 176.643 176.000 -0.147 0.000 1.083 263 Q CA 1.650 57.378 55.803 -0.125 0.000 1.001 263 Q CB 0.131 28.805 28.738 -0.108 0.000 1.074 263 Q HN 0.848 nan 8.270 nan 0.000 0.379 264 G N 2.575 111.274 108.800 -0.168 0.000 2.176 264 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.252 264 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.252 264 G C 0.172 174.851 174.900 -0.369 0.000 1.024 264 G CA 0.118 45.070 45.100 -0.247 0.000 0.755 264 G HN 1.041 nan 8.290 nan 0.000 0.507 265 A N -0.807 121.850 122.820 -0.271 0.000 2.313 265 A HA 0.799 5.118 4.320 -0.000 0.000 0.261 265 A C 0.019 177.420 177.584 -0.305 0.000 1.090 265 A CA -0.157 51.733 52.037 -0.245 0.000 0.807 265 A CB 0.577 19.520 19.000 -0.096 0.000 1.055 265 A HN 0.630 nan 8.150 nan 0.000 0.492 266 F N -0.458 119.469 119.950 -0.039 0.000 2.450 266 F HA 0.538 5.064 4.527 -0.000 0.000 0.332 266 F C -0.009 175.780 175.800 -0.018 0.000 1.093 266 F CA -0.637 57.337 58.000 -0.042 0.000 1.003 266 F CB 1.855 40.800 39.000 -0.090 0.000 1.151 266 F HN 0.435 nan 8.300 nan 0.000 0.474 267 L N 3.695 125.036 121.223 0.198 0.000 2.362 267 L HA 0.749 5.089 4.340 -0.000 0.000 0.275 267 L C -1.365 175.516 176.870 0.018 0.000 0.998 267 L CA -0.581 54.307 54.840 0.080 0.000 0.820 267 L CB 1.725 43.806 42.059 0.037 0.000 1.270 267 L HN 0.350 nan 8.230 nan 0.000 0.415 268 V N 4.414 124.306 119.914 -0.037 0.000 2.588 268 V HA 0.581 4.700 4.120 -0.000 0.000 0.304 268 V C -0.873 175.107 176.094 -0.191 0.000 1.042 268 V CA -0.644 61.578 62.300 -0.130 0.000 0.877 268 V CB 1.908 33.667 31.823 -0.107 0.000 0.996 268 V HN 0.796 nan 8.190 nan 0.000 0.425 269 N N 3.360 121.897 118.700 -0.271 0.000 2.609 269 N HA 0.513 5.252 4.740 -0.000 0.000 0.268 269 N C -0.116 175.182 175.510 -0.353 0.000 1.106 269 N CA -0.083 52.788 53.050 -0.297 0.000 0.823 269 N CB 1.871 40.208 38.487 -0.250 0.000 1.263 269 N HN 0.734 nan 8.380 nan 0.000 0.533 270 A N 2.003 124.624 122.820 -0.332 0.000 2.545 270 A HA 0.626 4.946 4.320 -0.000 0.000 0.277 270 A C 1.095 178.545 177.584 -0.224 0.000 1.301 270 A CA 0.361 52.244 52.037 -0.256 0.000 0.935 270 A CB -0.133 18.794 19.000 -0.122 0.000 1.093 270 A HN 0.619 nan 8.150 nan 0.000 0.519 271 A N 0.142 122.808 122.820 -0.258 0.000 2.383 271 A HA 0.610 4.930 4.320 -0.000 0.000 0.225 271 A C 0.773 178.243 177.584 -0.190 0.000 1.946 271 A CA 0.313 52.235 52.037 -0.190 0.000 0.739 271 A CB 0.363 19.253 19.000 -0.183 0.000 1.405 271 A HN 0.219 nan 8.150 nan 0.000 0.548 272 R N -0.633 119.756 120.500 -0.185 0.000 2.522 272 R HA 0.409 4.749 4.340 -0.000 0.000 0.283 272 R C -0.411 175.796 176.300 -0.155 0.000 1.074 272 R CA -0.049 55.949 56.100 -0.170 0.000 0.925 272 R CB 1.146 31.362 30.300 -0.140 0.000 1.205 272 R HN 0.594 nan 8.270 nan 0.000 0.436 273 G N -0.046 108.667 108.800 -0.145 0.000 2.380 273 G HA2 0.370 4.329 3.960 -0.000 0.000 0.242 273 G HA3 0.370 4.329 3.960 -0.000 0.000 0.242 273 G C 0.884 175.766 174.900 -0.031 0.000 1.298 273 G CA 0.923 45.975 45.100 -0.081 0.000 0.878 273 G HN 0.731 nan 8.290 nan 0.000 0.542 274 G N 1.094 109.900 108.800 0.010 0.000 2.612 274 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.200 274 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.200 274 G C 1.406 176.279 174.900 -0.045 0.000 1.053 274 G CA 0.257 45.334 45.100 -0.037 0.000 0.707 274 G HN 0.658 nan 8.290 nan 0.000 0.497 275 L N 0.825 122.013 121.223 -0.058 0.000 2.191 275 L HA 0.151 4.491 4.340 -0.000 0.000 0.212 275 L C 0.852 177.779 176.870 0.095 0.000 1.103 275 L CA 0.970 55.804 54.840 -0.010 0.000 0.769 275 L CB -0.140 41.891 42.059 -0.047 0.000 0.908 275 L HN 0.208 nan 8.230 nan 0.000 0.438 276 V N -0.201 119.785 119.914 0.121 0.000 2.459 276 V HA 0.134 4.254 4.120 -0.000 0.000 0.295 276 V C -0.520 175.700 176.094 0.210 0.000 1.029 276 V CA -0.874 61.501 62.300 0.125 0.000 0.874 276 V CB 1.824 33.665 31.823 0.031 0.000 0.985 276 V HN -0.001 nan 8.190 nan 0.000 0.438 277 D N 3.435 123.842 120.400 0.012 0.000 2.383 277 D HA 0.106 4.746 4.640 -0.000 0.000 0.245 277 D C 1.065 177.319 176.300 -0.076 0.000 1.263 277 D CA 0.178 53.996 54.000 -0.302 0.000 0.936 277 D CB 0.987 41.462 40.800 -0.543 0.000 1.053 277 D HN 0.618 nan 8.370 nan 0.000 0.507 278 E N 2.550 122.762 120.200 0.020 0.000 2.204 278 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 278 E C 2.123 178.748 176.600 0.043 0.000 0.989 278 E CA 1.408 57.845 56.400 0.060 0.000 0.824 278 E CB 0.161 29.936 29.700 0.125 0.000 0.756 278 E HN 0.556 nan 8.360 nan 0.000 0.477 279 K N 0.838 121.247 120.400 0.014 0.000 2.057 279 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 279 K C 2.130 178.730 176.600 0.001 0.000 1.049 279 K CA 1.364 57.659 56.287 0.012 0.000 0.931 279 K CB -1.054 31.447 32.500 0.002 0.000 0.714 279 K HN 0.215 nan 8.250 nan 0.000 0.440 280 A N 0.656 123.461 122.820 -0.025 0.000 1.877 280 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 280 A C 2.414 179.997 177.584 -0.001 0.000 1.186 280 A CA 1.730 53.757 52.037 -0.017 0.000 0.620 280 A CB -0.503 18.477 19.000 -0.034 0.000 0.822 280 A HN 0.552 nan 8.150 nan 0.000 0.443 281 L N -0.051 121.176 121.223 0.006 0.000 2.012 281 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 281 L C 2.700 179.590 176.870 0.033 0.000 1.073 281 L CA 2.319 57.171 54.840 0.020 0.000 0.748 281 L CB -0.943 41.134 42.059 0.029 0.000 0.891 281 L HN 0.375 nan 8.230 nan 0.000 0.431 282 A N -1.143 121.704 122.820 0.045 0.000 1.892 282 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 282 A C 2.347 179.953 177.584 0.036 0.000 1.188 282 A CA 2.172 54.242 52.037 0.056 0.000 0.631 282 A CB -0.801 18.237 19.000 0.064 0.000 0.822 282 A HN 0.673 nan 8.150 nan 0.000 0.447 283 Q N -0.996 118.818 119.800 0.023 0.000 2.079 283 Q HA -0.090 4.249 4.340 -0.000 0.000 0.200 283 Q C 2.296 178.298 176.000 0.003 0.000 0.974 283 Q CA 1.358 57.168 55.803 0.012 0.000 0.840 283 Q CB -0.325 28.417 28.738 0.007 0.000 0.898 283 Q HN 0.646 nan 8.270 nan 0.000 0.430 284 A N 0.584 123.405 122.820 0.002 0.000 1.908 284 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 284 A C 2.005 179.584 177.584 -0.009 0.000 1.181 284 A CA 1.269 53.300 52.037 -0.009 0.000 0.627 284 A CB -0.704 18.289 19.000 -0.010 0.000 0.818 284 A HN 0.411 nan 8.150 nan 0.000 0.445 285 L N -0.784 120.444 121.223 0.008 0.000 2.027 285 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 285 L C 2.591 179.459 176.870 -0.004 0.000 1.074 285 L CA 1.857 56.703 54.840 0.011 0.000 0.745 285 L CB -0.429 41.656 42.059 0.043 0.000 0.898 285 L HN 0.312 nan 8.230 nan 0.000 0.433 286 K N 0.061 120.463 120.400 0.003 0.000 2.103 286 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 286 K C 1.839 178.428 176.600 -0.018 0.000 1.048 286 K CA 1.543 57.827 56.287 -0.005 0.000 0.930 286 K CB -0.131 32.371 32.500 0.003 0.000 0.716 286 K HN 0.312 nan 8.250 nan 0.000 0.444 287 E N -0.787 119.402 120.200 -0.019 0.000 2.502 287 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 287 E C 0.862 177.439 176.600 -0.038 0.000 1.062 287 E CA 0.324 56.709 56.400 -0.026 0.000 0.867 287 E CB 0.359 30.045 29.700 -0.023 0.000 0.888 287 E HN 0.507 nan 8.360 nan 0.000 0.510 288 G N 1.367 110.141 108.800 -0.044 0.000 2.205 288 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.261 288 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.261 288 G C 1.033 175.889 174.900 -0.073 0.000 0.980 288 G CA 0.543 45.606 45.100 -0.061 0.000 0.632 288 G HN 0.312 nan 8.290 nan 0.000 0.533 289 R N -0.145 120.318 120.500 -0.062 0.000 2.120 289 R HA 0.164 4.504 4.340 -0.000 0.000 0.234 289 R C 0.831 177.079 176.300 -0.087 0.000 1.123 289 R CA 1.071 57.128 56.100 -0.072 0.000 0.975 289 R CB -0.116 30.149 30.300 -0.057 0.000 0.866 289 R HN 0.498 nan 8.270 nan 0.000 0.446 290 I N 0.698 121.224 120.570 -0.073 0.000 2.389 290 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 290 I C 1.072 177.132 176.117 -0.095 0.000 0.999 290 I CA -0.611 60.639 61.300 -0.083 0.000 1.129 290 I CB 1.880 39.864 38.000 -0.028 0.000 1.288 290 I HN 0.048 nan 8.210 nan 0.000 0.444 291 R N 3.626 124.002 120.500 -0.207 0.000 2.115 291 R HA 0.089 4.429 4.340 -0.000 0.000 0.230 291 R C 0.578 176.881 176.300 0.006 0.000 1.111 291 R CA 0.481 56.443 56.100 -0.231 0.000 0.976 291 R CB 0.268 30.187 30.300 -0.635 0.000 0.870 291 R HN 0.873 nan 8.270 nan 0.000 0.445 292 G N -1.773 107.131 108.800 0.173 0.000 2.519 292 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 292 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 292 G C -1.998 173.137 174.900 0.392 0.000 1.507 292 G CA -0.117 45.235 45.100 0.419 0.000 0.806 292 G HN 0.246 nan 8.290 nan 0.000 0.523 293 A N -0.556 122.433 122.820 0.282 0.000 2.414 293 A HA 1.021 5.341 4.320 -0.000 0.000 0.306 293 A C -0.206 177.422 177.584 0.073 0.000 1.054 293 A CA -0.042 52.082 52.037 0.144 0.000 0.724 293 A CB 1.826 20.877 19.000 0.084 0.000 1.267 293 A HN 2.395 nan 8.150 nan 0.000 0.418 294 A N 2.053 124.837 122.820 -0.060 0.000 2.332 294 A HA 0.698 5.017 4.320 -0.000 0.000 0.300 294 A C -1.080 176.271 177.584 -0.388 0.000 1.153 294 A CA -0.271 51.649 52.037 -0.195 0.000 0.764 294 A CB 0.375 19.256 19.000 -0.199 0.000 1.174 294 A HN 0.792 nan 8.150 nan 0.000 0.467 295 L N 2.315 123.297 121.223 -0.402 0.000 2.349 295 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 295 L C 0.282 176.828 176.870 -0.540 0.000 0.996 295 L CA -0.427 54.105 54.840 -0.513 0.000 0.825 295 L CB 2.061 43.795 42.059 -0.541 0.000 1.243 295 L HN 0.898 nan 8.230 nan 0.000 0.412 296 D N 1.754 121.846 120.400 -0.513 0.000 2.354 296 D HA 0.082 4.722 4.640 -0.000 0.000 0.209 296 D C -0.030 176.054 176.300 -0.359 0.000 1.015 296 D CA 0.316 54.137 54.000 -0.299 0.000 0.867 296 D CB 0.736 41.438 40.800 -0.163 0.000 0.933 296 D HN 0.236 nan 8.370 nan 0.000 0.520 297 V N -1.728 117.816 119.914 -0.616 0.000 3.007 297 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 297 V C -1.305 174.368 176.094 -0.701 0.000 1.120 297 V CA -0.963 61.023 62.300 -0.524 0.000 0.980 297 V CB 1.806 33.332 31.823 -0.495 0.000 1.033 297 V HN 0.033 nan 8.190 nan 0.000 0.429 298 H N 0.030 119.052 119.070 -0.079 0.000 3.012 298 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 298 H C 0.444 175.810 175.328 0.064 0.000 1.211 298 H CA -0.414 55.640 56.048 0.010 0.000 1.139 298 H CB 1.893 31.718 29.762 0.105 0.000 1.838 298 H HN 0.710 nan 8.280 nan 0.000 0.550 299 E N 0.641 120.970 120.200 0.215 0.000 2.086 299 E HA -0.142 4.207 4.350 -0.000 0.000 0.200 299 E C 0.126 176.825 176.600 0.166 0.000 1.012 299 E CA 1.525 58.027 56.400 0.171 0.000 0.812 299 E CB 0.169 29.983 29.700 0.191 0.000 0.743 299 E HN 0.215 nan 8.360 nan 0.000 0.453 300 S N 0.259 116.071 115.700 0.186 0.000 2.640 300 S HA 0.223 4.693 4.470 -0.000 0.000 0.320 300 S C -1.044 173.649 174.600 0.155 0.000 1.097 300 S CA -0.579 57.705 58.200 0.141 0.000 1.092 300 S CB 0.937 64.192 63.200 0.092 0.000 0.988 300 S HN 0.025 nan 8.310 nan 0.000 0.470 301 E N 3.729 124.027 120.200 0.164 0.000 2.202 301 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 301 E C -2.102 174.563 176.600 0.108 0.000 0.951 301 E CA -2.023 54.479 56.400 0.170 0.000 0.813 301 E CB 0.886 30.747 29.700 0.269 0.000 1.151 301 E HN 0.520 nan 8.360 nan 0.000 0.398 302 P HA 0.105 nan 4.420 nan 0.000 0.279 302 P C -0.989 176.315 177.300 0.007 0.000 1.239 302 P CA -0.308 62.836 63.100 0.074 0.000 0.789 302 P CB 0.431 32.156 31.700 0.041 0.000 0.933 303 F N 1.762 121.599 119.950 -0.187 0.000 2.418 303 F HA 0.366 4.893 4.527 -0.000 0.000 0.341 303 F C 0.450 176.083 175.800 -0.278 0.000 1.120 303 F CA 0.492 58.262 58.000 -0.383 0.000 1.232 303 F CB 1.005 39.478 39.000 -0.878 0.000 1.175 303 F HN 0.366 nan 8.300 nan 0.000 0.569 304 S N 4.748 119.648 115.700 -1.334 0.000 2.541 304 S HA 0.388 4.858 4.470 -0.000 0.000 0.280 304 S C 0.222 174.121 174.600 -1.168 0.000 1.112 304 S CA -0.683 56.987 58.200 -0.883 0.000 0.925 304 S CB 0.704 63.663 63.200 -0.400 0.000 1.067 304 S HN 0.655 nan 8.310 nan 0.000 0.479 305 F N 2.238 121.949 119.950 -0.397 0.000 2.558 305 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 305 F C 2.401 178.128 175.800 -0.123 0.000 1.119 305 F CA 0.808 58.730 58.000 -0.131 0.000 1.451 305 F CB 0.128 39.176 39.000 0.080 0.000 1.091 305 F HN 0.753 nan 8.300 nan 0.000 0.563 306 A N -0.960 121.869 122.820 0.015 0.000 2.169 306 A HA 0.078 4.397 4.320 -0.000 0.000 0.212 306 A C 0.676 178.230 177.584 -0.051 0.000 1.153 306 A CA 0.393 52.430 52.037 -0.000 0.000 0.756 306 A CB -0.129 18.868 19.000 -0.004 0.000 0.813 306 A HN 0.329 nan 8.150 nan 0.000 0.471 307 Q N -1.752 117.964 119.800 -0.140 0.000 2.372 307 Q HA 0.525 4.865 4.340 -0.000 0.000 0.273 307 Q C -0.141 175.772 176.000 -0.144 0.000 1.078 307 Q CA -0.016 55.708 55.803 -0.132 0.000 0.806 307 Q CB 2.391 31.034 28.738 -0.158 0.000 1.332 307 Q HN 0.760 nan 8.270 nan 0.000 0.435 308 G N 1.612 110.378 108.800 -0.056 0.000 2.566 308 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.599 308 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.599 308 G C -2.391 172.534 174.900 0.041 0.000 1.292 308 G CA -0.872 44.224 45.100 -0.007 0.000 0.922 308 G HN 0.507 nan 8.290 nan 0.000 0.514 309 P HA 0.084 nan 4.420 nan 0.000 0.220 309 P C 1.746 179.109 177.300 0.105 0.000 1.148 309 P CA 0.898 64.047 63.100 0.081 0.000 0.803 309 P CB 0.017 31.769 31.700 0.086 0.000 0.782 310 L N -2.102 119.215 121.223 0.156 0.000 2.627 310 L HA 0.100 4.440 4.340 -0.000 0.000 0.232 310 L C 2.513 179.508 176.870 0.209 0.000 1.150 310 L CA 0.209 55.173 54.840 0.206 0.000 0.917 310 L CB -1.195 41.057 42.059 0.322 0.000 1.104 310 L HN -0.095 nan 8.230 nan 0.000 0.445 311 K N 0.603 121.085 120.400 0.136 0.000 2.030 311 K HA -0.244 4.075 4.320 -0.000 0.000 0.222 311 K C 1.216 177.902 176.600 0.142 0.000 1.056 311 K CA 2.359 58.715 56.287 0.116 0.000 0.957 311 K CB -0.765 31.771 32.500 0.060 0.000 0.727 311 K HN 0.336 nan 8.250 nan 0.000 0.452 312 D N -0.381 120.081 120.400 0.104 0.000 2.738 312 D HA 0.429 5.069 4.640 -0.000 0.000 0.246 312 D C -0.504 175.844 176.300 0.080 0.000 1.270 312 D CA 0.254 54.302 54.000 0.080 0.000 0.833 312 D CB 0.114 40.941 40.800 0.044 0.000 1.040 312 D HN 0.606 nan 8.370 nan 0.000 0.487 313 A N 2.208 125.103 122.820 0.124 0.000 2.328 313 A HA 0.531 4.851 4.320 -0.000 0.000 0.284 313 A C -2.035 175.608 177.584 0.097 0.000 1.160 313 A CA -0.934 51.167 52.037 0.107 0.000 0.818 313 A CB 0.562 19.643 19.000 0.135 0.000 1.087 313 A HN -0.016 nan 8.150 nan 0.000 0.504 314 P HA 0.264 nan 4.420 nan 0.000 0.278 314 P C -0.565 176.744 177.300 0.015 0.000 1.266 314 P CA -0.533 62.564 63.100 -0.005 0.000 0.807 314 P CB 0.207 31.875 31.700 -0.055 0.000 1.094 315 N N -1.949 116.702 118.700 -0.083 0.000 2.725 315 N HA -0.176 4.563 4.740 -0.000 0.000 0.251 315 N C -0.593 175.127 175.510 0.350 0.000 1.031 315 N CA 0.243 53.260 53.050 -0.056 0.000 0.720 315 N CB -1.465 36.964 38.487 -0.096 0.000 0.930 315 N HN 0.382 nan 8.380 nan 0.000 0.543 316 L N 0.957 122.419 121.223 0.399 0.000 2.307 316 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 316 L C -0.187 176.978 176.870 0.492 0.000 1.023 316 L CA -0.831 54.253 54.840 0.405 0.000 0.810 316 L CB 1.049 43.335 42.059 0.378 0.000 1.231 316 L HN 0.122 nan 8.230 nan 0.000 0.423 317 I N 3.172 123.923 120.570 0.302 0.000 2.441 317 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 317 I C -0.759 175.411 176.117 0.088 0.000 0.994 317 I CA -0.467 60.946 61.300 0.187 0.000 1.144 317 I CB 1.883 39.889 38.000 0.010 0.000 1.314 317 I HN 0.542 nan 8.210 nan 0.000 0.445 318 C N 3.129 122.492 119.300 0.106 0.000 2.698 318 C HA 0.723 5.183 4.460 -0.000 0.000 0.309 318 C C 0.138 175.135 174.990 0.012 0.000 1.186 318 C CA -0.519 58.440 59.018 -0.099 0.000 1.474 318 C CB 1.912 29.338 27.740 -0.524 0.000 2.020 318 C HN 0.838 nan 8.230 nan 0.000 0.474 319 T N -0.578 113.990 114.554 0.023 0.000 2.907 319 T HA 0.634 4.984 4.350 -0.000 0.000 0.292 319 T C -2.916 171.838 174.700 0.091 0.000 1.043 319 T CA -1.727 60.424 62.100 0.084 0.000 1.003 319 T CB 1.823 70.781 68.868 0.149 0.000 1.084 319 T HN 0.448 nan 8.240 nan 0.000 0.483 320 P HA 0.213 nan 4.420 nan 0.000 0.218 320 P C -0.126 177.329 177.300 0.258 0.000 1.793 320 P CA 0.059 63.256 63.100 0.162 0.000 0.941 320 P CB -1.295 30.479 31.700 0.123 0.000 1.919 321 H N 0.338 119.489 119.070 0.135 0.000 2.827 321 H HA -0.153 4.403 4.556 -0.000 0.000 0.330 321 H C 0.279 175.740 175.328 0.220 0.000 1.236 321 H CA 0.722 56.861 56.048 0.153 0.000 1.165 321 H CB -1.293 28.556 29.762 0.145 0.000 1.532 321 H HN 0.370 nan 8.280 nan 0.000 0.434 322 T N -3.301 111.403 114.554 0.251 0.000 3.040 322 T HA 0.487 4.837 4.350 -0.000 0.000 0.266 322 T C 2.009 176.673 174.700 -0.060 0.000 1.005 322 T CA 0.324 62.438 62.100 0.024 0.000 0.906 322 T CB 0.393 69.242 68.868 -0.032 0.000 1.082 322 T HN 0.477 nan 8.240 nan 0.000 0.531 323 A N 2.565 125.455 122.820 0.116 0.000 1.927 323 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 323 A C 2.172 179.807 177.584 0.085 0.000 1.185 323 A CA 1.801 53.897 52.037 0.099 0.000 0.639 323 A CB -1.432 17.651 19.000 0.138 0.000 0.820 323 A HN 0.909 nan 8.150 nan 0.000 0.451 324 W N -1.670 119.703 121.300 0.121 0.000 2.425 324 W HA -0.002 4.658 4.660 -0.001 0.000 0.277 324 W C 0.595 177.178 176.519 0.108 0.000 1.231 324 W CA 0.508 57.916 57.345 0.105 0.000 1.248 324 W CB -1.069 28.463 29.460 0.121 0.000 1.117 324 W HN 0.341 nan 8.180 nan 0.000 0.568 325 Y N 4.027 123.685 120.300 -1.070 0.000 2.377 325 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 325 Y C 0.282 175.877 175.900 -0.508 0.000 1.108 325 Y CA -0.024 57.309 58.100 -1.279 0.000 1.308 325 Y CB 0.750 38.334 38.460 -1.460 0.000 1.216 325 Y HN 0.017 nan 8.280 nan 0.000 0.518 326 S N 2.692 117.610 115.700 -1.305 0.000 2.570 326 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 326 S C 0.428 174.356 174.600 -1.121 0.000 1.149 326 S CA -0.359 57.152 58.200 -1.148 0.000 0.837 326 S CB 1.421 64.342 63.200 -0.465 0.000 1.124 326 S HN 0.747 nan 8.310 nan 0.000 0.465 327 E N 1.431 121.227 120.200 -0.672 0.000 2.070 327 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 327 E C 1.581 178.089 176.600 -0.153 0.000 1.004 327 E CA 2.356 58.597 56.400 -0.265 0.000 0.805 327 E CB -0.457 29.184 29.700 -0.100 0.000 0.744 327 E HN 0.670 nan 8.360 nan 0.000 0.451 328 Q N 0.100 119.807 119.800 -0.156 0.000 2.079 328 Q HA 0.097 4.437 4.340 -0.000 0.000 0.200 328 Q C 2.189 178.165 176.000 -0.040 0.000 0.974 328 Q CA 1.947 57.705 55.803 -0.075 0.000 0.840 328 Q CB -0.479 28.216 28.738 -0.071 0.000 0.898 328 Q HN 0.463 nan 8.270 nan 0.000 0.430 329 A N -0.302 122.476 122.820 -0.071 0.000 1.898 329 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 329 A C 2.245 179.919 177.584 0.149 0.000 1.181 329 A CA 1.686 53.744 52.037 0.034 0.000 0.620 329 A CB -0.915 18.113 19.000 0.046 0.000 0.819 329 A HN 0.321 nan 8.150 nan 0.000 0.442 330 S N -0.760 115.041 115.700 0.169 0.000 2.368 330 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 330 S C 1.925 176.662 174.600 0.228 0.000 1.030 330 S CA 1.578 60.000 58.200 0.370 0.000 0.999 330 S CB -0.423 63.048 63.200 0.452 0.000 0.844 330 S HN 0.467 nan 8.310 nan 0.000 0.459 331 L N 2.190 123.493 121.223 0.133 0.000 2.017 331 L HA 0.028 4.367 4.340 -0.000 0.000 0.208 331 L C 2.273 179.191 176.870 0.079 0.000 1.073 331 L CA 2.356 57.253 54.840 0.096 0.000 0.745 331 L CB -1.246 40.848 42.059 0.059 0.000 0.894 331 L HN 0.448 nan 8.230 nan 0.000 0.432 332 E N -0.488 119.753 120.200 0.068 0.000 2.085 332 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 332 E C 2.186 178.820 176.600 0.057 0.000 0.994 332 E CA 2.116 58.547 56.400 0.051 0.000 0.801 332 E CB -0.198 29.526 29.700 0.040 0.000 0.743 332 E HN 0.712 nan 8.360 nan 0.000 0.453 333 M N -0.903 118.748 119.600 0.085 0.000 2.288 333 M HA 0.023 4.503 4.480 -0.000 0.000 0.266 333 M C 2.151 178.480 176.300 0.049 0.000 1.072 333 M CA 1.057 56.397 55.300 0.067 0.000 1.132 333 M CB -0.193 32.457 32.600 0.084 0.000 1.386 333 M HN -0.126 nan 8.290 nan 0.000 0.432 334 R N 1.060 121.608 120.500 0.080 0.000 2.066 334 R HA -0.047 4.292 4.340 -0.000 0.000 0.232 334 R C 2.181 178.502 176.300 0.035 0.000 1.131 334 R CA 1.950 58.087 56.100 0.061 0.000 0.955 334 R CB -0.402 29.962 30.300 0.107 0.000 0.851 334 R HN 0.560 nan 8.270 nan 0.000 0.432 335 E N 0.398 120.622 120.200 0.040 0.000 2.085 335 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 335 E C 2.029 178.636 176.600 0.011 0.000 0.994 335 E CA 1.260 57.675 56.400 0.025 0.000 0.801 335 E CB -0.092 29.624 29.700 0.026 0.000 0.743 335 E HN 0.376 nan 8.360 nan 0.000 0.453 336 A N 1.152 123.978 122.820 0.010 0.000 1.933 336 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 336 A C 2.319 179.894 177.584 -0.016 0.000 1.175 336 A CA 1.616 53.651 52.037 -0.003 0.000 0.628 336 A CB -0.484 18.516 19.000 -0.000 0.000 0.814 336 A HN 0.308 nan 8.150 nan 0.000 0.444 337 A N -0.097 122.710 122.820 -0.020 0.000 1.898 337 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 337 A C 2.506 180.069 177.584 -0.035 0.000 1.181 337 A CA 1.886 53.898 52.037 -0.042 0.000 0.620 337 A CB -1.030 17.929 19.000 -0.068 0.000 0.819 337 A HN 1.038 nan 8.150 nan 0.000 0.442 338 A N -1.146 121.662 122.820 -0.019 0.000 1.940 338 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 338 A C 2.296 179.873 177.584 -0.013 0.000 1.176 338 A CA 2.379 54.409 52.037 -0.011 0.000 0.631 338 A CB -1.248 17.755 19.000 0.004 0.000 0.814 338 A HN 0.411 nan 8.150 nan 0.000 0.446 339 T N -0.980 113.566 114.554 -0.013 0.000 2.821 339 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 339 T C 1.901 176.586 174.700 -0.024 0.000 1.046 339 T CA 1.661 63.752 62.100 -0.015 0.000 1.139 339 T CB -0.133 68.728 68.868 -0.013 0.000 0.871 339 T HN 0.648 nan 8.240 nan 0.000 0.454 340 E N 0.789 120.971 120.200 -0.031 0.000 2.047 340 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 340 E C 2.048 178.622 176.600 -0.042 0.000 0.987 340 E CA 0.784 57.158 56.400 -0.043 0.000 0.799 340 E CB -0.303 29.366 29.700 -0.052 0.000 0.752 340 E HN 0.254 nan 8.360 nan 0.000 0.449 341 I N 0.961 121.509 120.570 -0.037 0.000 2.194 341 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 341 I C 2.541 178.644 176.117 -0.023 0.000 1.093 341 I CA 1.546 62.828 61.300 -0.030 0.000 1.355 341 I CB -0.986 37.000 38.000 -0.023 0.000 1.046 341 I HN 0.245 nan 8.210 nan 0.000 0.413 342 R N 0.846 121.335 120.500 -0.019 0.000 2.091 342 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 342 R C 2.437 178.725 176.300 -0.020 0.000 1.136 342 R CA 1.417 57.508 56.100 -0.014 0.000 0.959 342 R CB -0.106 30.188 30.300 -0.011 0.000 0.856 342 R HN 0.286 nan 8.270 nan 0.000 0.437 343 R N -0.275 120.209 120.500 -0.028 0.000 2.092 343 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 343 R C 2.313 178.590 176.300 -0.038 0.000 1.119 343 R CA 1.216 57.296 56.100 -0.034 0.000 0.970 343 R CB -0.302 29.972 30.300 -0.042 0.000 0.864 343 R HN 0.289 nan 8.270 nan 0.000 0.440 344 A N 1.093 123.889 122.820 -0.040 0.000 1.972 344 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 344 A C 2.092 179.662 177.584 -0.022 0.000 1.169 344 A CA 1.211 53.224 52.037 -0.040 0.000 0.635 344 A CB -0.351 18.624 19.000 -0.041 0.000 0.810 344 A HN 0.171 nan 8.150 nan 0.000 0.446 345 I N -0.145 120.416 120.570 -0.015 0.000 2.277 345 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 345 I C 2.757 178.870 176.117 -0.007 0.000 1.094 345 I CA 1.723 63.020 61.300 -0.005 0.000 1.393 345 I CB -0.446 37.553 38.000 -0.002 0.000 1.078 345 I HN 0.472 nan 8.210 nan 0.000 0.417 346 T N -1.484 113.062 114.554 -0.012 0.000 2.985 346 T HA 0.140 4.490 4.350 -0.000 0.000 0.266 346 T C 1.091 175.781 174.700 -0.017 0.000 1.076 346 T CA 0.583 62.676 62.100 -0.012 0.000 1.135 346 T CB -0.611 68.249 68.868 -0.013 0.000 0.890 346 T HN 0.346 nan 8.240 nan 0.000 0.480 347 G N 1.509 110.295 108.800 -0.024 0.000 2.828 347 G HA2 0.597 4.557 3.960 -0.000 0.000 0.244 347 G HA3 0.597 4.557 3.960 -0.000 0.000 0.244 347 G C -0.737 174.143 174.900 -0.034 0.000 1.365 347 G CA -1.353 43.728 45.100 -0.031 0.000 1.041 347 G HN 0.599 nan 8.290 nan 0.000 0.560 348 R N -1.132 119.341 120.500 -0.046 0.000 2.368 348 R HA 0.586 4.926 4.340 -0.000 0.000 0.302 348 R C -1.327 174.921 176.300 -0.087 0.000 1.002 348 R CA -0.435 55.633 56.100 -0.054 0.000 0.929 348 R CB 1.391 31.656 30.300 -0.057 0.000 1.073 348 R HN 0.191 nan 8.270 nan 0.000 0.464 349 I N 3.838 124.354 120.570 -0.088 0.000 2.321 349 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 349 I C -1.334 174.611 176.117 -0.287 0.000 0.998 349 I CA -1.882 59.315 61.300 -0.172 0.000 1.227 349 I CB 1.157 39.110 38.000 -0.079 0.000 1.368 349 I HN 0.753 nan 8.210 nan 0.000 0.466 350 P HA 0.211 nan 4.420 nan 0.000 0.275 350 P C 0.767 177.909 177.300 -0.263 0.000 1.310 350 P CA 0.166 62.978 63.100 -0.481 0.000 0.904 350 P CB 0.604 31.884 31.700 -0.700 0.000 1.381 351 E N 0.219 120.306 120.200 -0.188 0.000 2.110 351 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 351 E C 2.039 178.576 176.600 -0.105 0.000 0.988 351 E CA 1.303 57.628 56.400 -0.126 0.000 0.804 351 E CB -0.741 28.903 29.700 -0.094 0.000 0.745 351 E HN 0.107 nan 8.360 nan 0.000 0.458 352 S N -0.033 115.606 115.700 -0.102 0.000 2.481 352 S HA 0.050 4.520 4.470 -0.000 0.000 0.231 352 S C 0.575 175.126 174.600 -0.083 0.000 0.996 352 S CA 0.134 58.287 58.200 -0.079 0.000 0.942 352 S CB -0.073 63.087 63.200 -0.066 0.000 0.768 352 S HN 0.131 nan 8.310 nan 0.000 0.520 353 L N 1.522 122.680 121.223 -0.108 0.000 2.397 353 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 353 L C 1.573 178.388 176.870 -0.091 0.000 1.148 353 L CA -0.200 54.577 54.840 -0.106 0.000 0.825 353 L CB 0.522 42.495 42.059 -0.142 0.000 1.117 353 L HN 0.090 nan 8.230 nan 0.000 0.456 354 R N 1.779 122.234 120.500 -0.075 0.000 2.075 354 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 354 R C 0.396 176.657 176.300 -0.065 0.000 1.114 354 R CA 0.913 56.976 56.100 -0.062 0.000 0.972 354 R CB 0.330 30.600 30.300 -0.049 0.000 0.869 354 R HN 0.643 nan 8.270 nan 0.000 0.437 355 N N 0.136 118.792 118.700 -0.074 0.000 2.723 355 N HA 0.072 4.812 4.740 -0.000 0.000 0.290 355 N C -1.565 173.879 175.510 -0.110 0.000 1.882 355 N CA -0.224 52.780 53.050 -0.077 0.000 0.851 355 N CB 1.171 39.625 38.487 -0.055 0.000 1.234 355 N HN 0.141 nan 8.380 nan 0.000 0.491 356 C N 1.550 120.773 119.300 -0.128 0.000 2.499 356 C HA 0.297 4.756 4.460 -0.000 0.000 0.386 356 C C 1.899 176.782 174.990 -0.179 0.000 1.293 356 C CA -0.411 58.508 59.018 -0.164 0.000 1.884 356 C CB -0.738 26.892 27.740 -0.184 0.000 2.509 356 C HN 0.451 nan 8.230 nan 0.000 0.566 357 V N 3.979 123.741 119.914 -0.254 0.000 3.444 357 V HA 0.330 4.450 4.120 -0.000 0.000 0.308 357 V C 0.529 176.469 176.094 -0.256 0.000 1.371 357 V CA 0.498 62.601 62.300 -0.329 0.000 1.141 357 V CB -0.894 30.488 31.823 -0.734 0.000 1.037 357 V HN 0.941 nan 8.190 nan 0.000 0.433 358 N N -0.193 118.411 118.700 -0.159 0.000 2.687 358 N HA 0.228 4.968 4.740 -0.000 0.000 0.275 358 N C -0.555 174.964 175.510 0.015 0.000 1.789 358 N CA -0.481 52.530 53.050 -0.065 0.000 0.806 358 N CB 0.532 38.993 38.487 -0.044 0.000 1.256 358 N HN 0.249 nan 8.380 nan 0.000 0.500 359 K N 0.864 121.265 120.400 0.002 0.000 2.449 359 K HA 0.126 4.446 4.320 -0.000 0.000 0.237 359 K C -0.275 176.375 176.600 0.084 0.000 1.265 359 K CA 0.150 56.472 56.287 0.059 0.000 1.193 359 K CB -0.095 32.414 32.500 0.015 0.000 1.515 359 K HN 0.460 nan 8.250 nan 0.000 0.259 360 E N 0.591 120.859 120.200 0.113 0.000 3.157 360 E HA 0.090 4.440 4.350 -0.000 0.000 0.203 360 E C -0.850 175.840 176.600 0.151 0.000 0.982 360 E CA -0.429 56.034 56.400 0.104 0.000 1.217 360 E CB 0.189 29.927 29.700 0.063 0.000 1.123 360 E HN 0.304 nan 8.360 nan 0.000 0.457 361 F N 0.797 120.778 119.950 0.052 0.000 2.375 361 F HA 0.404 4.931 4.527 -0.000 0.000 0.333 361 F C 0.314 176.246 175.800 0.219 0.000 1.104 361 F CA -0.686 57.376 58.000 0.102 0.000 1.149 361 F CB 0.322 39.368 39.000 0.078 0.000 1.190 361 F HN 0.050 nan 8.300 nan 0.000 0.533 362 F N 0.000 119.492 119.950 -0.763 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 362 F CA 0.000 57.696 58.000 -0.506 0.000 1.383 362 F CB 0.000 38.766 39.000 -0.390 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574