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 2w4o_1_A DATA FIRST_RESID 34 DATA SEQUENCE IDGSNRDALS DFFEVESELG RGATSIVYRC KQKGTQKPYA LKVLKKXXXX DATA SEQUENCE XXXXXXIGVL LRLSHPNIIK LKEIFETPTE ISLVLELVTG GELFDRIVEK DATA SEQUENCE GYYSERDAAD AVKQILEAVA YLHENGIVHR DLKPENLLYA TPAPDAPLKI DATA SEQUENCE ADFXXXXXXX XXXXXXXXXG TPGYCAPEIL RGCAYGPEVD MWSVGIITYI DATA SEQUENCE LLCGFEPFYD ERGDQFMFRR ILNCEYYFIS PWWDEVSLNA KDLVRKLIVL DATA SEQUENCE DPKKRLTTFQ ALQHPWVTGK AANFVHMDTA QKKLQEFNAR RKLKAAVKAV DATA SEQUENCE VASS 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 34 I HA 0.000 nan 4.170 nan 0.000 0.288 34 I C 0.000 176.115 176.117 -0.003 0.000 1.063 34 I CA 0.000 61.302 61.300 0.004 0.000 1.566 34 I CB 0.000 38.003 38.000 0.005 0.000 1.214 35 D N 2.281 122.677 120.400 -0.007 0.000 2.610 35 D HA 0.893 5.619 4.640 0.144 0.000 0.271 35 D C 0.565 176.852 176.300 -0.022 0.000 1.174 35 D CA -0.202 53.790 54.000 -0.014 0.000 0.949 35 D CB 1.860 42.651 40.800 -0.015 0.000 1.430 35 D HN 2.282 nan 8.370 nan 0.000 0.467 36 G N -0.509 108.274 108.800 -0.028 0.000 3.316 36 G HA2 0.581 4.627 3.960 0.144 0.000 0.255 36 G HA3 0.581 4.627 3.960 0.144 0.000 0.255 36 G C 0.442 175.307 174.900 -0.059 0.000 0.880 36 G CA 1.304 46.383 45.100 -0.036 0.000 1.956 36 G HN 1.063 nan 8.290 nan 0.000 0.634 37 S N 0.451 116.106 115.700 -0.074 0.000 2.823 37 S HA 0.625 5.181 4.470 0.144 0.000 0.316 37 S C 0.266 174.773 174.600 -0.156 0.000 1.116 37 S CA -0.994 57.127 58.200 -0.132 0.000 0.911 37 S CB 0.757 63.868 63.200 -0.147 0.000 1.276 37 S HN 0.229 nan 8.310 nan 0.000 0.565 38 N N 0.646 119.162 118.700 -0.307 0.000 2.434 38 N HA 0.107 4.933 4.740 0.144 0.000 0.268 38 N C 0.679 176.153 175.510 -0.060 0.000 1.256 38 N CA 0.046 52.897 53.050 -0.332 0.000 0.914 38 N CB 0.602 38.567 38.487 -0.870 0.000 1.088 38 N HN 0.428 nan 8.380 nan 0.000 0.478 39 R N 1.322 121.840 120.500 0.031 0.000 2.334 39 R HA 0.124 4.551 4.340 0.144 0.000 0.212 39 R C -0.132 176.272 176.300 0.175 0.000 0.897 39 R CA -0.355 55.807 56.100 0.103 0.000 1.056 39 R CB -0.454 29.879 30.300 0.056 0.000 1.046 39 R HN 0.632 nan 8.270 nan 0.000 0.513 40 D N 1.193 121.733 120.400 0.233 0.000 2.346 40 D HA 0.209 4.935 4.640 0.144 0.000 0.236 40 D C 0.297 176.821 176.300 0.374 0.000 1.259 40 D CA 0.378 54.571 54.000 0.321 0.000 0.898 40 D CB 0.395 41.484 40.800 0.483 0.000 1.178 40 D HN 0.323 nan 8.370 nan 0.000 0.457 41 A N 0.954 123.936 122.820 0.269 0.000 2.454 41 A HA 0.136 4.542 4.320 0.144 0.000 0.260 41 A C 1.256 178.928 177.584 0.147 0.000 1.106 41 A CA -0.386 51.741 52.037 0.151 0.000 0.780 41 A CB 0.055 19.090 19.000 0.058 0.000 1.044 41 A HN 0.604 nan 8.150 nan 0.000 0.498 42 L N 3.893 125.055 121.223 -0.101 0.000 2.043 42 L HA -0.200 4.226 4.340 0.144 0.000 0.212 42 L C 2.448 179.276 176.870 -0.071 0.000 1.075 42 L CA 3.043 57.613 54.840 -0.451 0.000 0.752 42 L CB -0.477 41.254 42.059 -0.546 0.000 0.891 42 L HN 0.776 nan 8.230 nan 0.000 0.432 43 S N -1.892 113.771 115.700 -0.061 0.000 2.537 43 S HA -0.134 4.422 4.470 0.144 0.000 0.240 43 S C 1.464 176.010 174.600 -0.090 0.000 0.981 43 S CA 0.928 59.099 58.200 -0.047 0.000 0.948 43 S CB -0.762 62.404 63.200 -0.057 0.000 0.759 43 S HN 0.540 nan 8.310 nan 0.000 0.531 44 D N 0.580 120.896 120.400 -0.139 0.000 2.277 44 D HA 0.137 4.864 4.640 0.144 0.000 0.208 44 D C 0.790 176.707 176.300 -0.638 0.000 0.962 44 D CA 0.742 54.496 54.000 -0.408 0.000 0.865 44 D CB -0.130 40.316 40.800 -0.590 0.000 0.939 44 D HN 0.576 nan 8.370 nan 0.000 0.510 45 F N -1.620 118.256 119.950 -0.124 0.000 2.711 45 F HA 0.280 4.894 4.527 0.144 0.000 0.296 45 F C 0.255 175.623 175.800 -0.720 0.000 1.096 45 F CA -0.142 57.652 58.000 -0.344 0.000 1.280 45 F CB 0.568 39.453 39.000 -0.193 0.000 1.060 45 F HN -0.278 nan 8.300 nan 0.000 0.608 46 F N 0.014 120.000 119.950 0.060 0.000 2.601 46 F HA 0.322 4.936 4.527 0.145 0.000 0.309 46 F C -0.236 175.546 175.800 -0.029 0.000 1.089 46 F CA -1.433 56.579 58.000 0.019 0.000 0.940 46 F CB 1.465 40.462 39.000 -0.004 0.000 1.273 46 F HN -0.326 nan 8.300 nan 0.000 0.450 47 E N 2.468 122.771 120.200 0.171 0.000 2.046 47 E HA 0.436 4.873 4.350 0.144 0.000 0.279 47 E C -1.161 175.483 176.600 0.072 0.000 0.989 47 E CA -0.453 55.994 56.400 0.078 0.000 0.798 47 E CB 1.108 30.839 29.700 0.052 0.000 1.086 47 E HN 0.474 nan 8.360 nan 0.000 0.399 48 V N 4.828 124.740 119.914 -0.004 0.000 2.655 48 V HA -0.012 4.194 4.120 0.144 0.000 0.300 48 V C 0.582 176.659 176.094 -0.028 0.000 1.044 48 V CA 0.605 62.865 62.300 -0.067 0.000 1.095 48 V CB 0.937 32.596 31.823 -0.274 0.000 0.952 48 V HN 0.803 nan 8.190 nan 0.000 0.485 49 E N 1.957 122.178 120.200 0.036 0.000 3.446 49 E HA 0.411 4.847 4.350 0.144 0.000 0.229 49 E C -0.032 176.650 176.600 0.138 0.000 0.740 49 E CA -0.549 55.891 56.400 0.067 0.000 1.531 49 E CB 0.419 30.164 29.700 0.075 0.000 1.891 49 E HN 0.724 nan 8.360 nan 0.000 0.383 50 S N 0.323 116.106 115.700 0.139 0.000 2.614 50 S HA 0.121 4.677 4.470 0.144 0.000 0.265 50 S C 0.129 174.847 174.600 0.197 0.000 1.303 50 S CA -0.687 57.606 58.200 0.155 0.000 1.000 50 S CB 0.956 64.208 63.200 0.087 0.000 0.935 50 S HN 0.423 nan 8.310 nan 0.000 0.551 51 E N -0.030 120.242 120.200 0.120 0.000 2.373 51 E HA 0.180 4.616 4.350 0.144 0.000 0.267 51 E C 0.037 176.607 176.600 -0.050 0.000 1.032 51 E CA -0.307 56.055 56.400 -0.064 0.000 0.889 51 E CB 0.339 29.958 29.700 -0.134 0.000 0.984 51 E HN 0.705 nan 8.360 nan 0.000 0.425 52 L N 2.808 123.976 121.223 -0.092 0.000 2.537 52 L HA 0.428 4.854 4.340 0.144 0.000 0.224 52 L C 0.999 177.831 176.870 -0.063 0.000 1.065 52 L CA 0.283 55.095 54.840 -0.046 0.000 0.860 52 L CB 0.533 42.581 42.059 -0.017 0.000 1.086 52 L HN 0.666 nan 8.230 nan 0.000 0.482 53 G N -0.144 108.588 108.800 -0.112 0.000 2.342 53 G HA2 0.515 4.561 3.960 0.144 0.000 0.297 53 G HA3 0.515 4.561 3.960 0.144 0.000 0.297 53 G C -1.912 172.914 174.900 -0.124 0.000 1.313 53 G CA -0.552 44.494 45.100 -0.090 0.000 0.830 53 G HN -0.041 nan 8.290 nan 0.000 0.506 54 R N -0.997 119.456 120.500 -0.080 0.000 2.753 54 R HA 0.593 5.019 4.340 0.144 0.000 0.272 54 R C -0.774 175.505 176.300 -0.035 0.000 1.034 54 R CA 0.123 56.178 56.100 -0.075 0.000 0.869 54 R CB 1.089 31.339 30.300 -0.082 0.000 1.264 54 R HN 1.678 nan 8.270 nan 0.000 0.481 55 G N -0.196 108.590 108.800 -0.023 0.000 2.911 55 G HA2 0.538 4.585 3.960 0.144 0.000 0.299 55 G HA3 0.538 4.585 3.960 0.144 0.000 0.299 55 G C -0.137 174.764 174.900 0.003 0.000 1.283 55 G CA 0.018 45.117 45.100 -0.002 0.000 0.805 55 G HN 0.608 nan 8.290 nan 0.000 0.548 56 A N -1.089 121.739 122.820 0.013 0.000 2.016 56 A HA 0.153 4.559 4.320 0.144 0.000 0.217 56 A C 2.323 179.915 177.584 0.013 0.000 1.162 56 A CA 2.580 54.626 52.037 0.014 0.000 0.662 56 A CB -0.848 18.163 19.000 0.020 0.000 0.812 56 A HN 0.964 nan 8.150 nan 0.000 0.450 57 T N -2.132 112.429 114.554 0.012 0.000 2.937 57 T HA 0.220 4.657 4.350 0.144 0.000 0.260 57 T C 0.736 175.444 174.700 0.015 0.000 1.051 57 T CA 0.881 62.989 62.100 0.013 0.000 1.141 57 T CB -0.395 68.481 68.868 0.012 0.000 0.879 57 T HN 0.982 nan 8.240 nan 0.000 0.459 58 S N -0.206 115.499 115.700 0.008 0.000 2.565 58 S HA 0.643 5.199 4.470 0.144 0.000 0.274 58 S C -1.436 173.150 174.600 -0.024 0.000 1.144 58 S CA -1.263 56.941 58.200 0.006 0.000 0.849 58 S CB 0.937 64.141 63.200 0.008 0.000 1.103 58 S HN 0.309 nan 8.310 nan 0.000 0.455 59 I N 1.252 121.798 120.570 -0.039 0.000 2.693 59 I HA 0.686 4.942 4.170 0.144 0.000 0.303 59 I C -0.881 175.116 176.117 -0.201 0.000 1.025 59 I CA -1.297 59.900 61.300 -0.172 0.000 1.086 59 I CB 2.135 39.962 38.000 -0.288 0.000 1.268 59 I HN 0.510 nan 8.210 nan 0.000 0.440 60 V N 4.898 124.632 119.914 -0.299 0.000 2.495 60 V HA 0.444 4.650 4.120 0.144 0.000 0.298 60 V C -1.092 174.802 176.094 -0.334 0.000 1.031 60 V CA -0.556 61.633 62.300 -0.186 0.000 0.871 60 V CB 1.685 33.461 31.823 -0.077 0.000 0.988 60 V HN 0.439 nan 8.190 nan 0.000 0.432 61 Y N 2.377 122.682 120.300 0.007 0.000 2.562 61 Y HA 0.622 5.260 4.550 0.146 0.000 0.343 61 Y C 0.347 176.258 175.900 0.019 0.000 1.025 61 Y CA -0.892 57.215 58.100 0.011 0.000 1.082 61 Y CB 1.550 40.014 38.460 0.006 0.000 1.264 61 Y HN 0.490 nan 8.280 nan 0.000 0.478 62 R N 1.600 122.225 120.500 0.209 0.000 2.410 62 R HA 0.689 5.116 4.340 0.144 0.000 0.288 62 R C -1.195 175.195 176.300 0.151 0.000 1.051 62 R CA -0.192 55.995 56.100 0.145 0.000 1.021 62 R CB 0.360 30.724 30.300 0.106 0.000 1.032 62 R HN 0.915 nan 8.270 nan 0.000 0.481 63 C N 0.870 120.258 119.300 0.146 0.000 3.241 63 C HA 0.616 5.162 4.460 0.144 0.000 0.312 63 C C -1.354 173.775 174.990 0.232 0.000 1.350 63 C CA -1.209 57.904 59.018 0.160 0.000 1.415 63 C CB 1.724 29.539 27.740 0.125 0.000 1.770 63 C HN 0.818 nan 8.230 nan 0.000 0.466 64 K N 1.067 121.617 120.400 0.251 0.000 2.292 64 K HA 0.387 4.793 4.320 0.144 0.000 0.257 64 K C -0.589 176.228 176.600 0.361 0.000 0.940 64 K CA -0.175 56.271 56.287 0.266 0.000 0.811 64 K CB 1.775 34.363 32.500 0.148 0.000 1.120 64 K HN 0.841 nan 8.250 nan 0.000 0.428 65 Q N 3.037 123.085 119.800 0.413 0.000 2.311 65 Q HA 0.003 4.429 4.340 0.144 0.000 0.272 65 Q C -0.491 175.506 176.000 -0.005 0.000 1.012 65 Q CA 0.006 55.909 55.803 0.166 0.000 0.891 65 Q CB 0.653 29.541 28.738 0.251 0.000 1.201 65 Q HN 0.170 nan 8.270 nan 0.000 0.391 66 K N 2.160 122.457 120.400 -0.171 0.000 2.451 66 K HA 0.070 4.476 4.320 0.144 0.000 0.280 66 K C 0.837 177.391 176.600 -0.076 0.000 1.020 66 K CA 1.043 57.261 56.287 -0.115 0.000 1.008 66 K CB 0.619 33.011 32.500 -0.179 0.000 0.917 66 K HN 0.969 nan 8.250 nan 0.000 0.478 67 G N 1.907 110.683 108.800 -0.039 0.000 2.454 67 G HA2 -0.395 3.652 3.960 0.144 0.000 0.225 67 G HA3 -0.395 3.652 3.960 0.144 0.000 0.225 67 G C 1.022 175.925 174.900 0.005 0.000 1.138 67 G CA 0.862 45.949 45.100 -0.022 0.000 0.667 67 G HN 0.618 nan 8.290 nan 0.000 0.512 68 T N -2.568 112.000 114.554 0.023 0.000 3.037 68 T HA 0.333 4.770 4.350 0.144 0.000 0.252 68 T C 1.333 176.068 174.700 0.057 0.000 1.073 68 T CA 1.457 63.586 62.100 0.048 0.000 1.091 68 T CB 0.135 69.052 68.868 0.082 0.000 0.935 68 T HN 0.937 nan 8.240 nan 0.000 0.488 69 Q N -0.458 119.379 119.800 0.063 0.000 2.481 69 Q HA -0.144 4.282 4.340 0.144 0.000 0.258 69 Q C -0.338 175.717 176.000 0.091 0.000 0.961 69 Q CA 0.886 56.732 55.803 0.071 0.000 1.121 69 Q CB -1.894 26.871 28.738 0.044 0.000 1.503 69 Q HN 0.573 nan 8.270 nan 0.000 0.544 70 K N 2.206 122.686 120.400 0.133 0.000 2.312 70 K HA 0.246 4.652 4.320 0.144 0.000 0.287 70 K C -2.291 174.386 176.600 0.129 0.000 1.062 70 K CA -1.640 54.713 56.287 0.110 0.000 0.934 70 K CB 0.765 33.360 32.500 0.158 0.000 1.027 70 K HN -0.081 nan 8.250 nan 0.000 0.478 71 P HA 0.098 nan 4.420 nan 0.000 0.271 71 P C -1.205 175.973 177.300 -0.205 0.000 1.216 71 P CA 0.037 63.137 63.100 -0.000 0.000 0.776 71 P CB 0.450 32.133 31.700 -0.028 0.000 0.881 72 Y N -0.106 120.251 120.300 0.095 0.000 2.644 72 Y HA 0.605 5.241 4.550 0.143 0.000 0.338 72 Y C 0.119 176.034 175.900 0.024 0.000 1.119 72 Y CA -1.157 56.974 58.100 0.053 0.000 1.060 72 Y CB 1.540 40.016 38.460 0.027 0.000 1.294 72 Y HN 0.371 nan 8.280 nan 0.000 0.472 73 A N 1.262 124.193 122.820 0.184 0.000 2.312 73 A HA 0.748 5.154 4.320 0.144 0.000 0.328 73 A C -1.857 175.769 177.584 0.071 0.000 1.158 73 A CA -0.511 51.593 52.037 0.110 0.000 0.821 73 A CB 0.970 20.018 19.000 0.080 0.000 1.170 73 A HN 0.589 nan 8.150 nan 0.000 0.490 74 L N 1.568 122.837 121.223 0.078 0.000 2.377 74 L HA 0.468 4.895 4.340 0.144 0.000 0.270 74 L C -0.229 176.707 176.870 0.111 0.000 0.991 74 L CA -0.213 54.659 54.840 0.052 0.000 0.851 74 L CB 1.298 43.379 42.059 0.036 0.000 1.218 74 L HN 0.686 nan 8.230 nan 0.000 0.420 75 K N 4.744 125.183 120.400 0.065 0.000 2.253 75 K HA 0.565 4.971 4.320 0.144 0.000 0.277 75 K C -1.500 175.145 176.600 0.076 0.000 1.053 75 K CA -0.548 55.776 56.287 0.061 0.000 0.892 75 K CB 1.049 33.569 32.500 0.033 0.000 1.102 75 K HN 0.495 nan 8.250 nan 0.000 0.469 76 V N 4.817 124.796 119.914 0.108 0.000 2.350 76 V HA 0.464 4.670 4.120 0.144 0.000 0.276 76 V C 0.206 176.344 176.094 0.072 0.000 1.028 76 V CA -0.690 61.675 62.300 0.108 0.000 0.860 76 V CB 0.874 32.804 31.823 0.179 0.000 0.990 76 V HN 0.675 nan 8.190 nan 0.000 0.453 77 L N 3.958 125.214 121.223 0.054 0.000 2.322 77 L HA 0.845 5.271 4.340 0.144 0.000 0.281 77 L C 0.205 177.098 176.870 0.038 0.000 1.014 77 L CA -1.039 53.824 54.840 0.039 0.000 0.815 77 L CB 1.327 43.403 42.059 0.028 0.000 1.247 77 L HN 0.593 nan 8.230 nan 0.000 0.421 78 K N 1.856 122.275 120.400 0.033 0.000 2.237 78 K HA 0.654 5.061 4.320 0.144 0.000 0.270 78 K C 0.603 177.217 176.600 0.024 0.000 1.015 78 K CA 0.239 56.544 56.287 0.030 0.000 0.949 78 K CB 1.190 33.707 32.500 0.027 0.000 0.976 78 K HN 1.368 nan 8.250 nan 0.000 0.472 91 G N 0.885 109.679 108.800 -0.010 0.000 2.422 91 G HA2 0.176 4.222 3.960 0.144 0.000 0.218 91 G HA3 0.176 4.222 3.960 0.144 0.000 0.218 91 G C 1.620 176.519 174.900 -0.002 0.000 1.146 91 G CA 2.249 47.343 45.100 -0.010 0.000 0.769 91 G HN 1.729 nan 8.290 nan 0.000 0.547 92 V N 1.202 121.116 119.914 -0.000 0.000 2.358 92 V HA 0.164 4.371 4.120 0.144 0.000 0.246 92 V C 3.341 179.449 176.094 0.024 0.000 1.047 92 V CA 3.007 65.311 62.300 0.006 0.000 1.035 92 V CB -0.976 30.844 31.823 -0.006 0.000 0.658 92 V HN 0.566 nan 8.190 nan 0.000 0.452 93 L N -0.373 120.863 121.223 0.021 0.000 2.021 93 L HA -0.085 4.341 4.340 0.144 0.000 0.215 93 L C 3.072 179.967 176.870 0.041 0.000 1.074 93 L CA 4.120 58.981 54.840 0.035 0.000 0.760 93 L CB -1.982 40.088 42.059 0.020 0.000 0.889 93 L HN 1.121 nan 8.230 nan 0.000 0.433 94 L N -0.687 120.548 121.223 0.020 0.000 2.127 94 L HA 0.023 4.449 4.340 0.144 0.000 0.211 94 L C 3.042 179.932 176.870 0.034 0.000 1.089 94 L CA 3.728 58.577 54.840 0.015 0.000 0.757 94 L CB -2.238 39.816 42.059 -0.007 0.000 0.899 94 L HN 0.913 nan 8.230 nan 0.000 0.434 95 R N -0.602 119.925 120.500 0.044 0.000 2.280 95 R HA 0.480 4.906 4.340 0.144 0.000 0.195 95 R C 1.231 177.594 176.300 0.106 0.000 0.935 95 R CA 0.181 56.317 56.100 0.060 0.000 1.033 95 R CB -0.856 29.472 30.300 0.047 0.000 0.964 95 R HN 0.692 nan 8.270 nan 0.000 0.489 96 L N 1.797 123.100 121.223 0.133 0.000 2.578 96 L HA 0.135 4.561 4.340 0.144 0.000 0.279 96 L C 0.170 177.161 176.870 0.203 0.000 1.227 96 L CA 0.683 55.669 54.840 0.244 0.000 0.900 96 L CB 0.914 43.114 42.059 0.234 0.000 1.144 96 L HN 0.346 nan 8.230 nan 0.000 0.496 97 S N 3.523 119.356 115.700 0.221 0.000 2.649 97 S HA 0.467 5.023 4.470 0.144 0.000 0.274 97 S C -1.248 173.236 174.600 -0.193 0.000 1.176 97 S CA -0.617 57.602 58.200 0.032 0.000 0.988 97 S CB 0.850 64.073 63.200 0.038 0.000 1.071 97 S HN 0.729 nan 8.310 nan 0.000 0.478 98 H N 5.102 123.970 119.070 -0.337 0.000 3.086 98 H HA 0.346 4.989 4.556 0.145 0.000 0.353 98 H C -2.542 172.657 175.328 -0.216 0.000 1.134 98 H CA -1.251 54.526 56.048 -0.451 0.000 1.248 98 H CB 2.425 31.665 29.762 -0.871 0.000 1.878 98 H HN 0.417 nan 8.280 nan 0.000 0.527 99 P HA -0.063 nan 4.420 nan 0.000 0.223 99 P C 0.041 177.361 177.300 0.033 0.000 1.144 99 P CA 1.063 64.086 63.100 -0.128 0.000 0.783 99 P CB 0.350 31.936 31.700 -0.191 0.000 0.771 100 N N -0.951 117.911 118.700 0.270 0.000 2.238 100 N HA 0.218 5.045 4.740 0.144 0.000 0.222 100 N C -0.139 175.416 175.510 0.076 0.000 1.133 100 N CA -0.130 53.018 53.050 0.163 0.000 0.854 100 N CB 0.098 38.682 38.487 0.162 0.000 1.041 100 N HN 0.139 nan 8.380 nan 0.000 0.510 101 I N 0.636 121.256 120.570 0.084 0.000 2.608 101 I HA 0.279 4.535 4.170 0.144 0.000 0.295 101 I C -0.161 175.985 176.117 0.049 0.000 1.049 101 I CA -0.864 60.464 61.300 0.047 0.000 1.063 101 I CB 2.014 40.045 38.000 0.053 0.000 1.248 101 I HN -0.094 nan 8.210 nan 0.000 0.424 102 I N 4.194 124.794 120.570 0.049 0.000 2.752 102 I HA -0.002 4.254 4.170 0.144 0.000 0.289 102 I C 0.935 177.089 176.117 0.062 0.000 1.197 102 I CA 0.140 61.471 61.300 0.052 0.000 1.432 102 I CB -0.112 37.919 38.000 0.052 0.000 1.359 102 I HN 0.719 nan 8.210 nan 0.000 0.571 103 K N 6.976 127.416 120.400 0.065 0.000 2.339 103 K HA 0.269 4.675 4.320 0.144 0.000 0.286 103 K C -0.544 176.102 176.600 0.077 0.000 1.050 103 K CA -0.597 55.733 56.287 0.071 0.000 0.956 103 K CB 0.615 33.160 32.500 0.074 0.000 0.990 103 K HN 0.490 nan 8.250 nan 0.000 0.475 104 L N 2.395 123.655 121.223 0.063 0.000 2.319 104 L HA 0.274 4.700 4.340 0.144 0.000 0.280 104 L C 1.406 178.298 176.870 0.036 0.000 1.099 104 L CA 0.247 55.114 54.840 0.044 0.000 0.828 104 L CB 1.035 43.112 42.059 0.030 0.000 1.150 104 L HN 0.933 nan 8.230 nan 0.000 0.442 105 K N 3.217 123.630 120.400 0.020 0.000 2.108 105 K HA 0.137 4.543 4.320 0.144 0.000 0.204 105 K C 0.030 176.600 176.600 -0.051 0.000 1.036 105 K CA 0.475 56.758 56.287 -0.007 0.000 0.965 105 K CB 0.386 32.850 32.500 -0.060 0.000 0.804 105 K HN 0.772 nan 8.250 nan 0.000 0.454 106 E N -0.309 119.845 120.200 -0.077 0.000 2.413 106 E HA 0.385 4.821 4.350 0.144 0.000 0.277 106 E C -1.670 174.862 176.600 -0.113 0.000 0.958 106 E CA -0.647 55.677 56.400 -0.128 0.000 0.779 106 E CB 1.900 31.515 29.700 -0.142 0.000 1.278 106 E HN 0.107 nan 8.360 nan 0.000 0.456 107 I N 3.132 123.572 120.570 -0.217 0.000 2.447 107 I HA 0.383 4.640 4.170 0.144 0.000 0.287 107 I C -1.112 174.829 176.117 -0.293 0.000 1.023 107 I CA -0.568 60.650 61.300 -0.138 0.000 1.083 107 I CB 1.040 38.982 38.000 -0.096 0.000 1.245 107 I HN 0.383 nan 8.210 nan 0.000 0.434 108 F N 3.912 123.833 119.950 -0.049 0.000 2.492 108 F HA 0.520 5.133 4.527 0.143 0.000 0.327 108 F C 0.206 175.999 175.800 -0.011 0.000 1.079 108 F CA -0.636 57.347 58.000 -0.028 0.000 0.967 108 F CB 1.803 40.799 39.000 -0.007 0.000 1.169 108 F HN 0.374 nan 8.300 nan 0.000 0.472 109 E N 1.195 121.494 120.200 0.166 0.000 2.256 109 E HA 0.492 4.928 4.350 0.144 0.000 0.268 109 E C -1.031 175.632 176.600 0.104 0.000 0.877 109 E CA -0.610 55.853 56.400 0.104 0.000 0.757 109 E CB 1.542 31.272 29.700 0.050 0.000 1.183 109 E HN 0.685 nan 8.360 nan 0.000 0.418 110 T N 0.980 115.583 114.554 0.082 0.000 2.889 110 T HA 0.403 4.840 4.350 0.144 0.000 0.278 110 T C -1.824 172.903 174.700 0.045 0.000 0.995 110 T CA -1.522 60.616 62.100 0.063 0.000 0.966 110 T CB 0.739 69.638 68.868 0.052 0.000 1.237 110 T HN 0.245 nan 8.240 nan 0.000 0.591 111 P HA -0.003 nan 4.420 nan 0.000 0.217 111 P C 1.278 178.593 177.300 0.026 0.000 1.150 111 P CA 1.086 64.202 63.100 0.027 0.000 0.832 111 P CB -0.149 31.566 31.700 0.024 0.000 0.787 112 T N -1.390 113.181 114.554 0.028 0.000 2.914 112 T HA 0.076 4.513 4.350 0.144 0.000 0.240 112 T C 0.636 175.356 174.700 0.032 0.000 1.025 112 T CA 0.496 62.613 62.100 0.027 0.000 1.198 112 T CB -0.365 68.519 68.868 0.026 0.000 0.892 112 T HN 0.109 nan 8.240 nan 0.000 0.417 113 E N 0.612 120.834 120.200 0.038 0.000 2.283 113 E HA 0.594 5.030 4.350 0.144 0.000 0.271 113 E C -0.963 175.669 176.600 0.054 0.000 1.031 113 E CA -0.406 56.021 56.400 0.044 0.000 0.868 113 E CB 1.842 31.568 29.700 0.044 0.000 1.094 113 E HN 0.299 nan 8.360 nan 0.000 0.401 114 I N 0.803 121.406 120.570 0.055 0.000 2.468 114 I HA 0.293 4.549 4.170 0.144 0.000 0.285 114 I C -1.350 174.809 176.117 0.071 0.000 1.039 114 I CA -0.211 61.127 61.300 0.063 0.000 1.074 114 I CB 1.166 39.192 38.000 0.043 0.000 1.228 114 I HN 0.317 nan 8.210 nan 0.000 0.436 115 S N 7.942 123.704 115.700 0.103 0.000 2.454 115 S HA 0.632 5.188 4.470 0.144 0.000 0.306 115 S C -0.539 174.126 174.600 0.108 0.000 1.100 115 S CA -0.633 57.625 58.200 0.096 0.000 1.087 115 S CB 1.451 64.692 63.200 0.068 0.000 1.019 115 S HN 0.493 nan 8.310 nan 0.000 0.480 116 L N 2.976 124.233 121.223 0.056 0.000 2.313 116 L HA 0.548 4.974 4.340 0.144 0.000 0.283 116 L C -0.669 176.193 176.870 -0.013 0.000 1.013 116 L CA -1.026 53.831 54.840 0.029 0.000 0.816 116 L CB 1.348 43.419 42.059 0.021 0.000 1.236 116 L HN 0.307 nan 8.230 nan 0.000 0.419 117 V N 5.179 125.057 119.914 -0.060 0.000 2.432 117 V HA 0.395 4.601 4.120 0.144 0.000 0.271 117 V C 0.208 176.274 176.094 -0.046 0.000 1.046 117 V CA -0.196 62.004 62.300 -0.167 0.000 0.945 117 V CB 1.204 32.776 31.823 -0.419 0.000 0.992 117 V HN 0.515 nan 8.190 nan 0.000 0.471 118 L N 3.930 125.178 121.223 0.042 0.000 2.354 118 L HA 0.574 5.000 4.340 0.144 0.000 0.264 118 L C 0.330 177.329 176.870 0.216 0.000 1.008 118 L CA -0.922 53.980 54.840 0.104 0.000 0.819 118 L CB 2.021 44.123 42.059 0.072 0.000 1.339 118 L HN 0.770 nan 8.230 nan 0.000 0.420 119 E N 1.340 121.655 120.200 0.191 0.000 2.415 119 E HA 0.188 4.625 4.350 0.144 0.000 0.262 119 E C -0.962 175.686 176.600 0.081 0.000 1.038 119 E CA -0.472 56.023 56.400 0.158 0.000 0.921 119 E CB 1.133 30.890 29.700 0.096 0.000 0.950 119 E HN 0.371 nan 8.360 nan 0.000 0.438 120 L N 4.691 125.919 121.223 0.007 0.000 2.257 120 L HA 0.248 4.674 4.340 0.144 0.000 0.290 120 L C -0.554 176.312 176.870 -0.007 0.000 1.044 120 L CA -0.695 54.147 54.840 0.003 0.000 0.810 120 L CB 1.246 43.291 42.059 -0.024 0.000 1.193 120 L HN 0.596 nan 8.230 nan 0.000 0.425 121 V N 1.722 121.645 119.914 0.015 0.000 2.997 121 V HA 0.687 4.894 4.120 0.144 0.000 0.311 121 V C 0.614 176.722 176.094 0.023 0.000 1.066 121 V CA 0.321 62.633 62.300 0.020 0.000 1.039 121 V CB 1.288 33.129 31.823 0.031 0.000 1.081 121 V HN 0.868 nan 8.190 nan 0.000 0.467 122 T N -1.812 112.759 114.554 0.028 0.000 3.170 122 T HA 0.332 4.769 4.350 0.144 0.000 0.288 122 T C 1.177 175.901 174.700 0.039 0.000 0.992 122 T CA 0.512 62.628 62.100 0.026 0.000 0.909 122 T CB 0.199 69.074 68.868 0.011 0.000 1.133 122 T HN 1.126 nan 8.240 nan 0.000 0.530 123 G N 0.819 109.660 108.800 0.069 0.000 2.939 123 G HA2 0.511 4.557 3.960 0.144 0.000 0.210 123 G HA3 0.511 4.557 3.960 0.144 0.000 0.210 123 G C 0.989 175.956 174.900 0.111 0.000 1.160 123 G CA 0.075 45.232 45.100 0.095 0.000 0.770 123 G HN 1.034 nan 8.290 nan 0.000 0.543 124 G N 0.022 108.878 108.800 0.094 0.000 2.796 124 G HA2 -0.194 3.853 3.960 0.144 0.000 0.226 124 G HA3 -0.194 3.853 3.960 0.144 0.000 0.226 124 G C -0.374 174.603 174.900 0.128 0.000 1.381 124 G CA -0.432 44.722 45.100 0.089 0.000 0.867 124 G HN 0.455 nan 8.290 nan 0.000 0.552 125 E N -0.190 120.075 120.200 0.109 0.000 2.343 125 E HA 0.366 4.802 4.350 0.144 0.000 0.269 125 E C 1.539 178.223 176.600 0.140 0.000 1.047 125 E CA -0.385 56.077 56.400 0.103 0.000 0.874 125 E CB 1.547 31.312 29.700 0.109 0.000 1.033 125 E HN 0.601 nan 8.360 nan 0.000 0.409 126 L N 2.608 123.848 121.223 0.029 0.000 1.991 126 L HA -0.278 4.148 4.340 0.144 0.000 0.221 126 L C 1.619 178.444 176.870 -0.075 0.000 1.079 126 L CA 2.013 56.819 54.840 -0.055 0.000 0.778 126 L CB -0.543 41.273 42.059 -0.405 0.000 0.893 126 L HN 0.615 nan 8.230 nan 0.000 0.437 127 F N -0.083 119.932 119.950 0.108 0.000 2.365 127 F HA -0.116 4.430 4.527 0.032 0.000 0.300 127 F C 2.238 178.080 175.800 0.069 0.000 1.090 127 F CA 1.195 59.258 58.000 0.105 0.000 1.408 127 F CB -0.617 38.517 39.000 0.224 0.000 1.060 127 F HN 0.249 nan 8.300 nan 0.000 0.534 128 D N -0.634 119.883 120.400 0.196 0.000 2.213 128 D HA -0.037 4.689 4.640 0.144 0.000 0.205 128 D C 2.394 178.726 176.300 0.053 0.000 0.961 128 D CA 0.458 54.525 54.000 0.112 0.000 0.853 128 D CB -0.121 40.732 40.800 0.088 0.000 0.967 128 D HN 0.098 nan 8.370 nan 0.000 0.496 129 R N 0.698 121.227 120.500 0.049 0.000 2.075 129 R HA 0.007 4.433 4.340 0.144 0.000 0.232 129 R C 2.481 178.738 176.300 -0.071 0.000 1.126 129 R CA 0.373 56.457 56.100 -0.028 0.000 0.963 129 R CB -0.712 29.545 30.300 -0.072 0.000 0.858 129 R HN 0.288 nan 8.270 nan 0.000 0.435 130 I N 1.042 121.557 120.570 -0.092 0.000 2.264 130 I HA -0.242 4.014 4.170 0.144 0.000 0.248 130 I C 2.195 178.185 176.117 -0.211 0.000 1.111 130 I CA 1.218 62.369 61.300 -0.248 0.000 1.382 130 I CB -0.275 37.473 38.000 -0.420 0.000 1.060 130 I HN -0.026 nan 8.210 nan 0.000 0.418 131 V N -2.137 117.725 119.914 -0.086 0.000 3.141 131 V HA -0.111 4.095 4.120 0.144 0.000 0.265 131 V C 1.658 177.738 176.094 -0.022 0.000 1.126 131 V CA 1.281 63.558 62.300 -0.038 0.000 1.141 131 V CB -0.870 30.965 31.823 0.019 0.000 0.743 131 V HN 0.433 nan 8.190 nan 0.000 0.492 132 E N 0.258 120.439 120.200 -0.032 0.000 2.442 132 E HA 0.103 4.540 4.350 0.144 0.000 0.195 132 E C 0.285 176.873 176.600 -0.021 0.000 1.030 132 E CA -0.103 56.283 56.400 -0.024 0.000 0.869 132 E CB 0.187 29.869 29.700 -0.030 0.000 0.857 132 E HN 0.567 nan 8.360 nan 0.000 0.505 133 K N 0.785 121.178 120.400 -0.012 0.000 2.322 133 K HA 0.085 4.491 4.320 0.144 0.000 0.283 133 K C 1.113 177.731 176.600 0.030 0.000 1.042 133 K CA 0.056 56.360 56.287 0.030 0.000 0.958 133 K CB 1.342 33.895 32.500 0.089 0.000 0.984 133 K HN 0.067 nan 8.250 nan 0.000 0.473 134 G N 2.531 111.323 108.800 -0.013 0.000 2.469 134 G HA2 -0.216 3.830 3.960 0.144 0.000 0.219 134 G HA3 -0.216 3.830 3.960 0.144 0.000 0.219 134 G C -0.093 174.596 174.900 -0.352 0.000 1.150 134 G CA 1.105 46.108 45.100 -0.163 0.000 0.763 134 G HN 0.542 nan 8.290 nan 0.000 0.561 135 Y N -2.208 118.128 120.300 0.061 0.000 2.442 135 Y HA 0.553 5.187 4.550 0.141 0.000 0.344 135 Y C -1.294 174.838 175.900 0.387 0.000 0.976 135 Y CA -1.385 56.810 58.100 0.158 0.000 1.040 135 Y CB 2.015 40.501 38.460 0.044 0.000 1.228 135 Y HN 0.094 nan 8.280 nan 0.000 0.451 136 Y N 3.182 123.823 120.300 0.569 0.000 2.346 136 Y HA 0.671 5.295 4.550 0.124 0.000 0.332 136 Y C -0.715 175.240 175.900 0.091 0.000 0.985 136 Y CA -1.035 57.186 58.100 0.202 0.000 1.112 136 Y CB 1.435 39.949 38.460 0.089 0.000 1.170 136 Y HN 0.585 nan 8.280 nan 0.000 0.447 137 S N 3.036 118.506 115.700 -0.384 0.000 2.709 137 S HA 0.436 4.992 4.470 0.144 0.000 0.302 137 S C 0.359 174.670 174.600 -0.483 0.000 1.127 137 S CA -0.712 57.260 58.200 -0.380 0.000 0.905 137 S CB 1.748 64.885 63.200 -0.105 0.000 1.151 137 S HN 0.755 nan 8.310 nan 0.000 0.510 138 E N 0.258 120.298 120.200 -0.267 0.000 2.265 138 E HA -0.096 4.341 4.350 0.144 0.000 0.196 138 E C 1.983 178.466 176.600 -0.196 0.000 0.996 138 E CA 0.694 57.039 56.400 -0.091 0.000 0.832 138 E CB -0.115 29.674 29.700 0.148 0.000 0.756 138 E HN 0.487 nan 8.360 nan 0.000 0.491 139 R N 0.788 121.176 120.500 -0.186 0.000 2.092 139 R HA -0.118 4.309 4.340 0.144 0.000 0.231 139 R C 1.714 177.921 176.300 -0.154 0.000 1.119 139 R CA 1.222 57.200 56.100 -0.203 0.000 0.970 139 R CB -0.099 30.146 30.300 -0.091 0.000 0.864 139 R HN 0.201 nan 8.270 nan 0.000 0.440 140 D N 0.738 121.091 120.400 -0.078 0.000 2.097 140 D HA -0.105 4.621 4.640 0.144 0.000 0.197 140 D C 1.868 178.227 176.300 0.098 0.000 0.984 140 D CA 1.409 55.442 54.000 0.055 0.000 0.826 140 D CB -0.165 40.764 40.800 0.216 0.000 0.973 140 D HN 0.200 nan 8.370 nan 0.000 0.460 141 A N 1.362 124.240 122.820 0.096 0.000 1.902 141 A HA -0.063 4.343 4.320 0.144 0.000 0.217 141 A C 2.342 179.983 177.584 0.095 0.000 1.181 141 A CA 2.215 54.376 52.037 0.207 0.000 0.623 141 A CB -0.642 18.542 19.000 0.307 0.000 0.818 141 A HN 0.244 nan 8.150 nan 0.000 0.443 142 A N -0.109 122.535 122.820 -0.293 0.000 1.930 142 A HA -0.154 4.252 4.320 0.144 0.000 0.217 142 A C 1.741 179.182 177.584 -0.239 0.000 1.175 142 A CA 1.763 53.420 52.037 -0.635 0.000 0.627 142 A CB -0.543 17.637 19.000 -1.367 0.000 0.815 142 A HN 0.456 nan 8.150 nan 0.000 0.443 143 D N 0.280 120.587 120.400 -0.154 0.000 2.123 143 D HA -0.103 4.623 4.640 0.144 0.000 0.196 143 D C 2.205 178.502 176.300 -0.005 0.000 0.992 143 D CA 1.581 55.545 54.000 -0.060 0.000 0.833 143 D CB -0.370 40.419 40.800 -0.018 0.000 0.954 143 D HN 0.441 nan 8.370 nan 0.000 0.455 144 A N 0.507 123.342 122.820 0.025 0.000 1.873 144 A HA -0.101 4.305 4.320 0.144 0.000 0.215 144 A C 2.543 180.129 177.584 0.003 0.000 1.186 144 A CA 1.102 53.150 52.037 0.019 0.000 0.616 144 A CB -0.700 18.315 19.000 0.024 0.000 0.823 144 A HN 0.139 nan 8.150 nan 0.000 0.442 145 V N 0.515 120.461 119.914 0.052 0.000 2.407 145 V HA -0.270 3.936 4.120 0.144 0.000 0.248 145 V C 2.526 178.652 176.094 0.053 0.000 1.055 145 V CA 2.361 64.713 62.300 0.086 0.000 1.049 145 V CB -0.705 31.258 31.823 0.233 0.000 0.662 145 V HN 0.702 nan 8.190 nan 0.000 0.455 146 K N -0.125 120.293 120.400 0.028 0.000 2.057 146 K HA -0.240 4.166 4.320 0.144 0.000 0.207 146 K C 2.252 178.863 176.600 0.019 0.000 1.049 146 K CA 1.751 58.049 56.287 0.018 0.000 0.931 146 K CB -0.128 32.365 32.500 -0.012 0.000 0.714 146 K HN 0.532 nan 8.250 nan 0.000 0.440 147 Q N 0.426 120.231 119.800 0.009 0.000 2.050 147 Q HA -0.149 4.277 4.340 0.144 0.000 0.202 147 Q C 2.226 178.221 176.000 -0.008 0.000 0.980 147 Q CA 1.846 57.656 55.803 0.011 0.000 0.840 147 Q CB -0.171 28.562 28.738 -0.008 0.000 0.898 147 Q HN 0.374 nan 8.270 nan 0.000 0.424 148 I N 0.739 121.289 120.570 -0.033 0.000 2.151 148 I HA -0.341 3.915 4.170 0.144 0.000 0.243 148 I C 2.263 178.354 176.117 -0.044 0.000 1.080 148 I CA 1.242 62.511 61.300 -0.053 0.000 1.339 148 I CB -0.363 37.607 38.000 -0.049 0.000 1.039 148 I HN 0.221 nan 8.210 nan 0.000 0.409 149 L N 0.242 121.458 121.223 -0.011 0.000 2.042 149 L HA -0.231 4.195 4.340 0.144 0.000 0.210 149 L C 2.764 179.627 176.870 -0.012 0.000 1.076 149 L CA 1.304 56.142 54.840 -0.004 0.000 0.749 149 L CB -0.688 41.389 42.059 0.030 0.000 0.893 149 L HN 0.295 nan 8.230 nan 0.000 0.432 150 E N 0.191 120.400 120.200 0.016 0.000 2.058 150 E HA -0.247 4.189 4.350 0.144 0.000 0.194 150 E C 2.268 178.808 176.600 -0.100 0.000 0.997 150 E CA 1.524 57.953 56.400 0.049 0.000 0.801 150 E CB -0.328 29.464 29.700 0.154 0.000 0.746 150 E HN 0.525 nan 8.360 nan 0.000 0.450 151 A N 1.204 123.925 122.820 -0.165 0.000 1.902 151 A HA -0.120 4.286 4.320 0.144 0.000 0.217 151 A C 2.668 180.146 177.584 -0.177 0.000 1.181 151 A CA 1.483 53.340 52.037 -0.300 0.000 0.623 151 A CB -0.696 18.209 19.000 -0.159 0.000 0.818 151 A HN 0.132 nan 8.150 nan 0.000 0.443 152 V N -0.073 119.748 119.914 -0.154 0.000 2.295 152 V HA -0.240 3.966 4.120 0.144 0.000 0.246 152 V C 3.073 178.960 176.094 -0.346 0.000 1.049 152 V CA 1.896 64.046 62.300 -0.249 0.000 1.024 152 V CB -1.300 30.361 31.823 -0.271 0.000 0.648 152 V HN 0.618 nan 8.190 nan 0.000 0.447 153 A N -0.711 122.000 122.820 -0.181 0.000 1.892 153 A HA -0.316 4.090 4.320 0.144 0.000 0.218 153 A C 2.180 179.773 177.584 0.015 0.000 1.188 153 A CA 2.380 54.382 52.037 -0.058 0.000 0.631 153 A CB -0.884 18.153 19.000 0.061 0.000 0.822 153 A HN 0.667 nan 8.150 nan 0.000 0.447 154 Y N 0.414 120.643 120.300 -0.117 0.000 2.145 154 Y HA -0.177 4.457 4.550 0.140 0.000 0.286 154 Y C 2.005 177.887 175.900 -0.029 0.000 1.145 154 Y CA 1.898 59.954 58.100 -0.073 0.000 1.148 154 Y CB -0.293 38.039 38.460 -0.214 0.000 0.981 154 Y HN 0.225 nan 8.280 nan 0.000 0.507 155 L N -0.729 120.501 121.223 0.010 0.000 2.012 155 L HA -0.308 4.118 4.340 0.144 0.000 0.210 155 L C 2.445 179.358 176.870 0.071 0.000 1.073 155 L CA 1.974 56.826 54.840 0.019 0.000 0.748 155 L CB -0.821 41.302 42.059 0.107 0.000 0.891 155 L HN 0.402 nan 8.230 nan 0.000 0.431 156 H N -0.949 118.116 119.070 -0.009 0.000 2.353 156 H HA -0.185 4.458 4.556 0.144 0.000 0.300 156 H C 2.221 177.522 175.328 -0.046 0.000 1.090 156 H CA 0.947 56.993 56.048 -0.003 0.000 1.327 156 H CB 0.244 30.026 29.762 0.035 0.000 1.383 156 H HN 0.312 nan 8.280 nan 0.000 0.508 157 E N 0.697 120.924 120.200 0.046 0.000 2.085 157 E HA -0.126 4.310 4.350 0.144 0.000 0.194 157 E C 1.237 177.781 176.600 -0.093 0.000 0.994 157 E CA 0.859 57.239 56.400 -0.033 0.000 0.801 157 E CB 0.122 29.779 29.700 -0.072 0.000 0.743 157 E HN 0.378 nan 8.360 nan 0.000 0.453 158 N N -0.473 118.121 118.700 -0.178 0.000 2.362 158 N HA 0.021 4.847 4.740 0.144 0.000 0.204 158 N C 0.387 175.850 175.510 -0.079 0.000 1.166 158 N CA 0.795 53.741 53.050 -0.173 0.000 0.831 158 N CB 0.972 39.274 38.487 -0.309 0.000 1.008 158 N HN 0.265 nan 8.380 nan 0.000 0.472 159 G N 1.034 109.811 108.800 -0.037 0.000 2.168 159 G HA2 -0.240 3.806 3.960 0.144 0.000 0.257 159 G HA3 -0.240 3.806 3.960 0.144 0.000 0.257 159 G C 0.009 174.908 174.900 -0.000 0.000 0.997 159 G CA -0.175 44.913 45.100 -0.021 0.000 0.708 159 G HN 0.288 nan 8.290 nan 0.000 0.520 160 I N 1.190 121.781 120.570 0.035 0.000 2.312 160 I HA 0.330 4.586 4.170 0.144 0.000 0.290 160 I C 0.633 176.851 176.117 0.169 0.000 1.008 160 I CA -0.834 60.509 61.300 0.071 0.000 1.226 160 I CB 1.364 39.403 38.000 0.064 0.000 1.371 160 I HN -0.145 nan 8.210 nan 0.000 0.468 161 V N 6.423 126.413 119.914 0.126 0.000 2.432 161 V HA 0.094 4.300 4.120 0.144 0.000 0.271 161 V C 1.458 177.681 176.094 0.215 0.000 1.046 161 V CA -0.334 62.082 62.300 0.193 0.000 0.945 161 V CB 1.128 33.031 31.823 0.132 0.000 0.992 161 V HN 0.708 nan 8.190 nan 0.000 0.471 162 H N 5.693 124.876 119.070 0.189 0.000 2.307 162 H HA -0.077 4.575 4.556 0.161 0.000 0.303 162 H C 1.947 177.338 175.328 0.105 0.000 1.073 162 H CA 2.159 58.283 56.048 0.127 0.000 1.338 162 H CB 0.389 30.215 29.762 0.107 0.000 1.389 162 H HN 0.822 nan 8.280 nan 0.000 0.503 163 R N 0.164 120.868 120.500 0.339 0.000 3.884 163 R HA -0.215 4.211 4.340 0.144 0.000 0.464 163 R C 0.774 177.203 176.300 0.215 0.000 0.963 163 R CA 2.059 58.273 56.100 0.190 0.000 1.408 163 R CB -3.021 27.332 30.300 0.088 0.000 2.054 163 R HN 0.557 nan 8.270 nan 0.000 0.522 164 D N -0.899 119.785 120.400 0.473 0.000 2.940 164 D HA 0.371 5.097 4.640 0.144 0.000 0.366 164 D C -0.295 176.174 176.300 0.281 0.000 1.446 164 D CA -0.268 53.930 54.000 0.330 0.000 0.780 164 D CB -0.071 40.857 40.800 0.215 0.000 1.206 164 D HN 0.593 nan 8.370 nan 0.000 0.454 165 L N 1.713 122.964 121.223 0.046 0.000 2.410 165 L HA 0.343 4.769 4.340 0.144 0.000 0.273 165 L C 0.546 177.365 176.870 -0.085 0.000 1.152 165 L CA 0.406 55.142 54.840 -0.173 0.000 0.855 165 L CB 0.505 42.448 42.059 -0.192 0.000 1.129 165 L HN 0.129 nan 8.230 nan 0.000 0.463 166 K N 1.958 122.262 120.400 -0.160 0.000 2.658 166 K HA 0.382 4.788 4.320 0.144 0.000 0.293 166 K C -2.813 173.676 176.600 -0.186 0.000 1.026 166 K CA -1.419 54.639 56.287 -0.381 0.000 0.871 166 K CB 1.170 33.390 32.500 -0.468 0.000 1.524 166 K HN -0.086 nan 8.250 nan 0.000 0.400 167 P HA -0.165 nan 4.420 nan 0.000 0.217 167 P C 0.303 177.666 177.300 0.105 0.000 1.148 167 P CA 1.403 64.630 63.100 0.212 0.000 0.828 167 P CB 0.138 32.011 31.700 0.289 0.000 0.783 168 E N -0.712 119.492 120.200 0.006 0.000 2.347 168 E HA -0.109 4.327 4.350 0.144 0.000 0.196 168 E C 0.927 177.532 176.600 0.010 0.000 1.008 168 E CA 0.889 57.296 56.400 0.012 0.000 0.852 168 E CB -0.780 28.915 29.700 -0.008 0.000 0.783 168 E HN 0.489 nan 8.360 nan 0.000 0.505 169 N N -0.197 118.502 118.700 -0.002 0.000 2.234 169 N HA 0.066 4.892 4.740 0.144 0.000 0.227 169 N C -0.633 174.861 175.510 -0.027 0.000 1.151 169 N CA -0.033 53.021 53.050 0.007 0.000 0.865 169 N CB 0.077 38.595 38.487 0.052 0.000 1.066 169 N HN -0.015 nan 8.380 nan 0.000 0.515 170 L N 1.174 122.367 121.223 -0.050 0.000 2.272 170 L HA 0.494 4.920 4.340 0.144 0.000 0.284 170 L C -0.683 176.098 176.870 -0.149 0.000 1.045 170 L CA -0.493 54.274 54.840 -0.121 0.000 0.842 170 L CB 0.604 42.574 42.059 -0.148 0.000 1.224 170 L HN 0.022 nan 8.230 nan 0.000 0.430 171 L N 2.235 123.362 121.223 -0.160 0.000 2.354 171 L HA 0.521 4.947 4.340 0.144 0.000 0.269 171 L C -0.917 175.845 176.870 -0.181 0.000 1.005 171 L CA -0.883 53.891 54.840 -0.111 0.000 0.819 171 L CB 2.063 44.108 42.059 -0.023 0.000 1.311 171 L HN 0.264 nan 8.230 nan 0.000 0.423 172 Y N 0.411 120.702 120.300 -0.015 0.000 2.313 172 Y HA 0.275 4.912 4.550 0.146 0.000 0.332 172 Y C 1.156 177.051 175.900 -0.007 0.000 1.071 172 Y CA 0.210 58.302 58.100 -0.015 0.000 1.169 172 Y CB 1.858 40.306 38.460 -0.020 0.000 1.192 172 Y HN 0.746 nan 8.280 nan 0.000 0.487 173 A N 2.408 125.316 122.820 0.147 0.000 1.873 173 A HA -0.121 4.285 4.320 0.144 0.000 0.218 173 A C 1.100 178.725 177.584 0.068 0.000 1.193 173 A CA 2.338 54.425 52.037 0.082 0.000 0.629 173 A CB -0.792 18.246 19.000 0.063 0.000 0.826 173 A HN 0.752 nan 8.150 nan 0.000 0.447 174 T N -6.820 107.779 114.554 0.075 0.000 2.812 174 T HA 0.559 4.995 4.350 0.144 0.000 0.294 174 T C -2.857 171.856 174.700 0.023 0.000 1.159 174 T CA -1.077 61.046 62.100 0.038 0.000 1.008 174 T CB 1.535 70.414 68.868 0.019 0.000 1.289 174 T HN -0.084 nan 8.240 nan 0.000 0.514 175 P HA 0.248 nan 4.420 nan 0.000 0.242 175 P C 0.474 177.744 177.300 -0.049 0.000 1.197 175 P CA 0.171 63.253 63.100 -0.029 0.000 0.765 175 P CB -0.532 31.155 31.700 -0.021 0.000 0.936 176 A N 1.357 124.157 122.820 -0.034 0.000 2.561 176 A HA 0.062 4.468 4.320 0.144 0.000 0.234 176 A C -0.944 176.598 177.584 -0.070 0.000 1.055 176 A CA -0.465 51.549 52.037 -0.038 0.000 0.756 176 A CB -0.631 18.358 19.000 -0.018 0.000 0.986 176 A HN 0.078 nan 8.150 nan 0.000 0.505 177 P HA -0.165 nan 4.420 nan 0.000 0.216 177 P C 0.528 177.778 177.300 -0.084 0.000 1.153 177 P CA 1.777 64.828 63.100 -0.081 0.000 0.858 177 P CB -0.004 31.668 31.700 -0.047 0.000 0.789 178 D N -1.244 119.129 120.400 -0.045 0.000 2.328 178 D HA 0.131 4.857 4.640 0.144 0.000 0.226 178 D C 0.396 176.701 176.300 0.009 0.000 1.066 178 D CA -0.309 53.680 54.000 -0.019 0.000 0.861 178 D CB -0.998 39.797 40.800 -0.009 0.000 0.912 178 D HN 0.038 nan 8.370 nan 0.000 0.521 179 A N 1.429 124.249 122.820 0.001 0.000 2.540 179 A HA 0.344 4.750 4.320 0.144 0.000 0.239 179 A C -2.166 175.541 177.584 0.204 0.000 1.061 179 A CA -0.796 51.288 52.037 0.079 0.000 0.758 179 A CB -0.203 18.844 19.000 0.078 0.000 0.991 179 A HN 0.106 nan 8.150 nan 0.000 0.502 180 P HA 0.261 nan 4.420 nan 0.000 0.271 180 P C -0.485 176.887 177.300 0.120 0.000 1.218 180 P CA -0.431 62.746 63.100 0.128 0.000 0.780 180 P CB 0.456 32.186 31.700 0.051 0.000 0.901 181 L N 3.366 124.560 121.223 -0.049 0.000 2.349 181 L HA 0.303 4.729 4.340 0.144 0.000 0.275 181 L C -0.090 176.663 176.870 -0.196 0.000 1.115 181 L CA 0.439 55.040 54.840 -0.397 0.000 0.820 181 L CB -0.084 41.679 42.059 -0.493 0.000 1.135 181 L HN 0.239 nan 8.230 nan 0.000 0.445 182 K N 6.153 126.435 120.400 -0.196 0.000 2.397 182 K HA 0.457 4.863 4.320 0.144 0.000 0.253 182 K C -1.125 175.426 176.600 -0.083 0.000 0.932 182 K CA -0.985 55.250 56.287 -0.087 0.000 0.795 182 K CB 2.059 34.540 32.500 -0.033 0.000 1.159 182 K HN 0.404 nan 8.250 nan 0.000 0.424 183 I N 2.572 123.114 120.570 -0.047 0.000 2.471 183 I HA 0.153 4.409 4.170 0.144 0.000 0.286 183 I C 0.793 176.936 176.117 0.043 0.000 1.079 183 I CA -0.017 61.271 61.300 -0.019 0.000 1.398 183 I CB 0.348 38.344 38.000 -0.006 0.000 1.403 183 I HN 0.685 nan 8.210 nan 0.000 0.530 184 A N 4.300 127.158 122.820 0.064 0.000 2.282 184 A HA 0.652 5.058 4.320 0.144 0.000 0.324 184 A C 0.560 178.242 177.584 0.165 0.000 1.119 184 A CA -0.247 51.843 52.037 0.088 0.000 0.880 184 A CB 0.601 19.634 19.000 0.054 0.000 1.294 184 A HN 0.765 nan 8.150 nan 0.000 0.493 185 D N -3.775 116.683 120.400 0.096 0.000 2.946 185 D HA -0.181 4.545 4.640 0.144 0.000 0.202 185 D C 0.571 176.813 176.300 -0.096 0.000 1.068 185 D CA 1.740 55.768 54.000 0.046 0.000 1.011 185 D CB -2.320 38.539 40.800 0.099 0.000 1.105 185 D HN 1.224 nan 8.370 nan 0.000 0.425 204 T N 0.364 115.012 114.554 0.156 0.000 3.514 204 T HA 0.534 4.970 4.350 0.144 0.000 0.259 204 T C -1.620 173.252 174.700 0.287 0.000 1.466 204 T CA -1.054 61.197 62.100 0.250 0.000 1.562 204 T CB 1.704 70.759 68.868 0.311 0.000 0.924 204 T HN 0.079 nan 8.240 nan 0.000 0.678 205 P HA 0.061 nan 4.420 nan 0.000 0.225 205 P C 1.784 179.186 177.300 0.170 0.000 1.148 205 P CA 0.569 63.796 63.100 0.212 0.000 0.779 205 P CB -0.336 31.571 31.700 0.346 0.000 0.780 206 G N -1.439 107.417 108.800 0.094 0.000 2.559 206 G HA2 -0.204 3.842 3.960 0.144 0.000 0.216 206 G HA3 -0.204 3.842 3.960 0.144 0.000 0.216 206 G C 0.771 175.572 174.900 -0.165 0.000 1.126 206 G CA 0.273 45.335 45.100 -0.064 0.000 0.778 206 G HN 0.275 nan 8.290 nan 0.000 0.543 207 Y N -0.416 120.016 120.300 0.220 0.000 2.449 207 Y HA 0.295 4.894 4.550 0.083 0.000 0.254 207 Y C 1.302 177.382 175.900 0.299 0.000 1.140 207 Y CA -1.349 56.905 58.100 0.256 0.000 1.272 207 Y CB -0.056 38.517 38.460 0.189 0.000 1.114 207 Y HN -0.005 nan 8.280 nan 0.000 0.525 208 C N 1.837 121.308 119.300 0.284 0.000 2.435 208 C HA 0.683 5.229 4.460 0.144 0.000 0.375 208 C C 1.119 175.980 174.990 -0.214 0.000 1.281 208 C CA -1.558 57.508 59.018 0.080 0.000 1.963 208 C CB -0.578 27.159 27.740 -0.005 0.000 2.490 208 C HN 0.499 nan 8.230 nan 0.000 0.557 209 A N 5.867 128.363 122.820 -0.540 0.000 2.520 209 A HA 0.294 4.700 4.320 0.144 0.000 0.235 209 A C -0.935 176.112 177.584 -0.896 0.000 1.065 209 A CA -0.448 50.794 52.037 -1.326 0.000 0.764 209 A CB -0.156 18.399 19.000 -0.742 0.000 1.002 209 A HN 0.723 nan 8.150 nan 0.000 0.502 210 P HA -0.195 nan 4.420 nan 0.000 0.216 210 P C 1.272 178.351 177.300 -0.367 0.000 1.150 210 P CA 1.614 64.365 63.100 -0.581 0.000 0.837 210 P CB -0.008 31.377 31.700 -0.525 0.000 0.786 211 E N 0.415 120.419 120.200 -0.328 0.000 2.153 211 E HA -0.158 4.278 4.350 0.144 0.000 0.194 211 E C 2.024 178.522 176.600 -0.170 0.000 0.988 211 E CA 1.129 57.421 56.400 -0.181 0.000 0.811 211 E CB -1.256 28.390 29.700 -0.091 0.000 0.746 211 E HN 0.287 nan 8.360 nan 0.000 0.466 212 I N 1.080 121.487 120.570 -0.272 0.000 2.252 212 I HA -0.233 4.023 4.170 0.144 0.000 0.245 212 I C 2.684 178.669 176.117 -0.220 0.000 1.102 212 I CA 0.903 62.022 61.300 -0.301 0.000 1.385 212 I CB -0.235 37.531 38.000 -0.391 0.000 1.064 212 I HN 0.031 nan 8.210 nan 0.000 0.414 213 L N 0.092 121.174 121.223 -0.235 0.000 2.201 213 L HA -0.145 4.281 4.340 0.144 0.000 0.212 213 L C 2.360 179.108 176.870 -0.204 0.000 1.105 213 L CA 1.154 55.860 54.840 -0.224 0.000 0.775 213 L CB -0.464 41.451 42.059 -0.240 0.000 0.913 213 L HN 0.175 nan 8.230 nan 0.000 0.440 214 R N -0.313 120.081 120.500 -0.176 0.000 2.310 214 R HA 0.061 4.487 4.340 0.144 0.000 0.202 214 R C 1.361 177.601 176.300 -0.101 0.000 0.933 214 R CA 0.577 56.594 56.100 -0.138 0.000 1.054 214 R CB 0.206 30.431 30.300 -0.125 0.000 0.985 214 R HN 0.462 nan 8.270 nan 0.000 0.489 215 G N 0.472 109.217 108.800 -0.091 0.000 2.176 215 G HA2 -0.318 3.728 3.960 0.144 0.000 0.253 215 G HA3 -0.318 3.728 3.960 0.144 0.000 0.253 215 G C 0.394 175.290 174.900 -0.006 0.000 0.979 215 G CA 0.064 45.134 45.100 -0.049 0.000 0.641 215 G HN 0.402 nan 8.290 nan 0.000 0.530 216 C N 1.803 121.096 119.300 -0.011 0.000 2.727 216 C HA 0.566 5.112 4.460 0.144 0.000 0.401 216 C C 1.807 176.855 174.990 0.097 0.000 1.294 216 C CA 0.372 59.400 59.018 0.016 0.000 2.134 216 C CB -0.310 27.425 27.740 -0.008 0.000 2.724 216 C HN 1.512 nan 8.230 nan 0.000 0.677 217 A N 3.896 126.743 122.820 0.046 0.000 2.531 217 A HA 0.445 4.851 4.320 0.144 0.000 0.236 217 A C -0.546 177.077 177.584 0.064 0.000 1.062 217 A CA 0.499 52.538 52.037 0.002 0.000 0.760 217 A CB -0.121 18.848 19.000 -0.052 0.000 0.995 217 A HN 1.150 nan 8.150 nan 0.000 0.501 218 Y N -0.855 119.417 120.300 -0.047 0.000 2.644 218 Y HA 0.811 5.449 4.550 0.146 0.000 0.338 218 Y C 0.235 176.111 175.900 -0.041 0.000 1.119 218 Y CA -0.612 57.459 58.100 -0.047 0.000 1.060 218 Y CB 0.690 39.117 38.460 -0.055 0.000 1.294 218 Y HN 0.906 nan 8.280 nan 0.000 0.472 219 G N -0.590 108.260 108.800 0.082 0.000 3.222 219 G HA2 0.520 4.566 3.960 0.144 0.000 0.263 219 G HA3 0.520 4.566 3.960 0.144 0.000 0.263 219 G C -2.530 172.420 174.900 0.084 0.000 1.312 219 G CA -1.750 43.344 45.100 -0.010 0.000 0.934 219 G HN 0.397 nan 8.290 nan 0.000 0.577 220 P HA 0.026 nan 4.420 nan 0.000 0.228 220 P C 0.856 178.177 177.300 0.036 0.000 1.151 220 P CA 0.859 63.835 63.100 -0.208 0.000 0.770 220 P CB 0.263 31.577 31.700 -0.644 0.000 0.786 221 E N -0.071 120.181 120.200 0.087 0.000 2.265 221 E HA -0.116 4.320 4.350 0.144 0.000 0.196 221 E C 1.930 178.649 176.600 0.199 0.000 0.996 221 E CA 0.942 57.434 56.400 0.153 0.000 0.832 221 E CB -1.078 28.696 29.700 0.124 0.000 0.756 221 E HN 0.242 nan 8.360 nan 0.000 0.491 222 V N -0.969 119.054 119.914 0.180 0.000 2.626 222 V HA -0.207 4.000 4.120 0.144 0.000 0.252 222 V C 1.357 177.595 176.094 0.240 0.000 1.067 222 V CA 1.819 64.215 62.300 0.159 0.000 1.081 222 V CB -0.260 31.593 31.823 0.050 0.000 0.686 222 V HN 0.009 nan 8.190 nan 0.000 0.468 223 D N 0.123 120.684 120.400 0.268 0.000 2.183 223 D HA -0.041 4.685 4.640 0.144 0.000 0.203 223 D C 2.173 178.614 176.300 0.235 0.000 0.969 223 D CA 1.310 55.471 54.000 0.268 0.000 0.842 223 D CB -0.135 40.878 40.800 0.356 0.000 0.957 223 D HN 0.358 nan 8.370 nan 0.000 0.484 224 M N -0.429 119.325 119.600 0.257 0.000 2.175 224 M HA -0.105 4.461 4.480 0.144 0.000 0.264 224 M C 2.094 178.524 176.300 0.216 0.000 1.063 224 M CA 0.691 56.115 55.300 0.207 0.000 1.119 224 M CB -1.280 31.442 32.600 0.203 0.000 1.377 224 M HN 0.297 nan 8.290 nan 0.000 0.415 225 W N 1.489 122.839 121.300 0.083 0.000 2.335 225 W HA -0.193 4.587 4.660 0.201 0.000 0.311 225 W C 1.941 178.506 176.519 0.077 0.000 1.213 225 W CA 1.971 59.355 57.345 0.066 0.000 1.274 225 W CB -0.614 28.880 29.460 0.056 0.000 1.148 225 W HN 0.219 nan 8.180 nan 0.000 0.498 226 S N 0.794 116.720 115.700 0.377 0.000 2.382 226 S HA -0.171 4.385 4.470 0.144 0.000 0.228 226 S C 1.858 176.541 174.600 0.138 0.000 1.027 226 S CA 1.560 59.930 58.200 0.283 0.000 0.991 226 S CB -0.648 62.713 63.200 0.268 0.000 0.823 226 S HN 0.135 nan 8.310 nan 0.000 0.469 227 V N 1.709 121.680 119.914 0.095 0.000 2.515 227 V HA -0.109 4.097 4.120 0.144 0.000 0.250 227 V C 2.573 178.677 176.094 0.017 0.000 1.058 227 V CA 1.752 64.086 62.300 0.057 0.000 1.064 227 V CB -1.415 30.439 31.823 0.051 0.000 0.675 227 V HN 0.584 nan 8.190 nan 0.000 0.461 228 G N 0.338 109.105 108.800 -0.056 0.000 2.418 228 G HA2 -0.203 3.843 3.960 0.144 0.000 0.217 228 G HA3 -0.203 3.843 3.960 0.144 0.000 0.217 228 G C 1.468 176.264 174.900 -0.174 0.000 1.158 228 G CA 0.909 45.912 45.100 -0.161 0.000 0.771 228 G HN 0.394 nan 8.290 nan 0.000 0.545 229 I N 1.316 121.770 120.570 -0.194 0.000 2.179 229 I HA -0.110 4.146 4.170 0.144 0.000 0.242 229 I C 2.786 178.958 176.117 0.092 0.000 1.088 229 I CA 0.863 62.095 61.300 -0.114 0.000 1.357 229 I CB -0.890 37.126 38.000 0.027 0.000 1.051 229 I HN 0.097 nan 8.210 nan 0.000 0.409 230 I N 0.979 121.659 120.570 0.183 0.000 2.179 230 I HA -0.246 4.010 4.170 0.144 0.000 0.242 230 I C 2.614 178.870 176.117 0.232 0.000 1.088 230 I CA 1.575 63.045 61.300 0.284 0.000 1.357 230 I CB -1.692 36.445 38.000 0.229 0.000 1.051 230 I HN 0.232 nan 8.210 nan 0.000 0.409 231 T N 0.336 114.965 114.554 0.125 0.000 2.708 231 T HA -0.258 4.178 4.350 0.144 0.000 0.266 231 T C 1.891 176.626 174.700 0.059 0.000 1.037 231 T CA 1.577 63.719 62.100 0.070 0.000 1.146 231 T CB -0.679 68.174 68.868 -0.025 0.000 0.865 231 T HN 0.334 nan 8.240 nan 0.000 0.435 232 Y N 1.498 121.771 120.300 -0.045 0.000 2.114 232 Y HA -0.205 4.390 4.550 0.076 0.000 0.282 232 Y C 2.071 177.928 175.900 -0.072 0.000 1.165 232 Y CA 1.307 59.425 58.100 0.029 0.000 1.148 232 Y CB -0.392 38.003 38.460 -0.109 0.000 0.972 232 Y HN 0.174 nan 8.280 nan 0.000 0.504 233 I N -0.314 120.329 120.570 0.122 0.000 2.252 233 I HA -0.331 3.925 4.170 0.144 0.000 0.245 233 I C 2.256 178.321 176.117 -0.087 0.000 1.102 233 I CA 1.228 62.449 61.300 -0.132 0.000 1.385 233 I CB -0.459 37.338 38.000 -0.339 0.000 1.064 233 I HN 0.252 nan 8.210 nan 0.000 0.414 234 L N 0.179 121.493 121.223 0.153 0.000 2.127 234 L HA -0.223 4.204 4.340 0.144 0.000 0.211 234 L C 2.399 179.308 176.870 0.065 0.000 1.089 234 L CA 1.310 56.287 54.840 0.229 0.000 0.757 234 L CB -0.407 41.800 42.059 0.246 0.000 0.899 234 L HN 0.298 nan 8.230 nan 0.000 0.434 235 L N -1.116 119.993 121.223 -0.191 0.000 2.341 235 L HA -0.121 4.305 4.340 0.144 0.000 0.214 235 L C 2.188 178.628 176.870 -0.718 0.000 1.115 235 L CA 0.737 55.303 54.840 -0.458 0.000 0.820 235 L CB -0.140 41.510 42.059 -0.680 0.000 0.944 235 L HN 0.578 nan 8.230 nan 0.000 0.452 236 C N -4.006 114.842 119.300 -0.753 0.000 3.931 236 C HA 0.601 5.147 4.460 0.144 0.000 0.378 236 C C 1.581 176.291 174.990 -0.467 0.000 1.554 236 C CA 0.047 58.569 59.018 -0.826 0.000 1.926 236 C CB 0.437 27.328 27.740 -1.414 0.000 2.837 236 C HN 0.588 nan 8.230 nan 0.000 0.701 237 G N 1.092 109.666 108.800 -0.377 0.000 2.175 237 G HA2 -0.094 3.952 3.960 0.144 0.000 0.244 237 G HA3 -0.094 3.952 3.960 0.144 0.000 0.244 237 G C -0.267 174.515 174.900 -0.197 0.000 0.982 237 G CA 0.724 45.706 45.100 -0.198 0.000 0.641 237 G HN 1.549 nan 8.290 nan 0.000 0.527 238 F N -1.057 118.719 119.950 -0.290 0.000 2.685 238 F HA 0.855 5.488 4.527 0.176 0.000 0.315 238 F C -0.293 175.432 175.800 -0.125 0.000 1.126 238 F CA -2.027 55.806 58.000 -0.279 0.000 0.950 238 F CB 0.543 39.382 39.000 -0.269 0.000 1.360 238 F HN 0.000 nan 8.300 nan 0.000 0.469 239 E N 2.519 122.786 120.200 0.112 0.000 2.383 239 E HA 0.231 4.667 4.350 0.144 0.000 0.264 239 E C -1.918 174.630 176.600 -0.087 0.000 1.050 239 E CA -1.508 54.886 56.400 -0.011 0.000 0.896 239 E CB 0.610 30.342 29.700 0.053 0.000 0.982 239 E HN 0.455 nan 8.360 nan 0.000 0.424 240 P HA -0.054 nan 4.420 nan 0.000 0.227 240 P C -0.106 176.691 177.300 -0.838 0.000 1.161 240 P CA 1.058 63.402 63.100 -1.260 0.000 0.788 240 P CB 0.271 30.687 31.700 -2.140 0.000 0.822 241 F N -2.280 117.606 119.950 -0.106 0.000 2.735 241 F HA 0.249 4.858 4.527 0.137 0.000 0.304 241 F C 0.813 176.644 175.800 0.053 0.000 1.119 241 F CA -1.319 56.681 58.000 -0.000 0.000 1.280 241 F CB -0.934 38.057 39.000 -0.015 0.000 0.994 241 F HN -0.228 nan 8.300 nan 0.000 0.520 242 Y N 2.805 123.152 120.300 0.078 0.000 2.805 242 Y HA 0.075 4.710 4.550 0.141 0.000 0.331 242 Y C 0.045 175.974 175.900 0.048 0.000 1.241 242 Y CA 0.350 58.481 58.100 0.052 0.000 1.546 242 Y CB 0.127 38.609 38.460 0.038 0.000 1.248 242 Y HN 0.100 nan 8.280 nan 0.000 0.559 243 D N 4.461 124.564 120.400 -0.494 0.000 2.855 243 D HA 0.179 4.905 4.640 0.144 0.000 0.241 243 D C 0.508 176.471 176.300 -0.562 0.000 1.277 243 D CA 0.430 54.186 54.000 -0.406 0.000 0.918 243 D CB 1.573 42.315 40.800 -0.096 0.000 1.462 243 D HN 0.821 nan 8.370 nan 0.000 0.559 244 E N 2.857 122.742 120.200 -0.525 0.000 2.338 244 E HA -0.149 4.287 4.350 0.144 0.000 0.197 244 E C 1.637 178.108 176.600 -0.215 0.000 1.007 244 E CA 0.987 57.167 56.400 -0.366 0.000 0.849 244 E CB -0.375 29.204 29.700 -0.203 0.000 0.774 244 E HN 0.482 nan 8.360 nan 0.000 0.506 245 R N -1.062 119.315 120.500 -0.204 0.000 2.280 245 R HA 0.308 4.734 4.340 0.144 0.000 0.207 245 R C 1.092 177.402 176.300 0.017 0.000 1.043 245 R CA 0.448 56.470 56.100 -0.130 0.000 1.006 245 R CB 0.082 30.174 30.300 -0.347 0.000 0.885 245 R HN 0.530 nan 8.270 nan 0.000 0.467 246 G N 0.362 109.142 108.800 -0.034 0.000 2.462 246 G HA2 -0.188 3.858 3.960 0.144 0.000 0.685 246 G HA3 -0.188 3.858 3.960 0.144 0.000 0.685 246 G C -0.617 174.250 174.900 -0.056 0.000 1.295 246 G CA -0.389 44.694 45.100 -0.030 0.000 0.941 246 G HN 0.042 nan 8.290 nan 0.000 0.554 247 D N 0.327 120.642 120.400 -0.142 0.000 2.182 247 D HA -0.121 4.605 4.640 0.144 0.000 0.201 247 D C 2.687 178.793 176.300 -0.323 0.000 0.986 247 D CA 1.851 55.621 54.000 -0.384 0.000 0.847 247 D CB 0.007 40.576 40.800 -0.385 0.000 0.942 247 D HN 0.616 nan 8.370 nan 0.000 0.467 248 Q N 0.121 119.881 119.800 -0.065 0.000 2.124 248 Q HA -0.180 4.247 4.340 0.144 0.000 0.202 248 Q C 1.980 177.864 176.000 -0.193 0.000 0.977 248 Q CA 1.235 57.007 55.803 -0.051 0.000 0.850 248 Q CB -1.007 27.658 28.738 -0.122 0.000 0.901 248 Q HN 0.334 nan 8.270 nan 0.000 0.429 249 F N 0.951 120.880 119.950 -0.035 0.000 2.234 249 F HA 0.088 4.699 4.527 0.141 0.000 0.296 249 F C 2.679 178.459 175.800 -0.035 0.000 1.089 249 F CA 1.109 59.095 58.000 -0.024 0.000 1.343 249 F CB -0.391 38.587 39.000 -0.037 0.000 1.040 249 F HN 0.032 nan 8.300 nan 0.000 0.498 250 M N -0.637 118.982 119.600 0.031 0.000 2.080 250 M HA -0.268 4.298 4.480 0.144 0.000 0.260 250 M C 2.019 178.281 176.300 -0.062 0.000 1.068 250 M CA 2.031 57.303 55.300 -0.046 0.000 1.109 250 M CB -0.400 32.085 32.600 -0.191 0.000 1.342 250 M HN 0.095 nan 8.290 nan 0.000 0.405 251 F N 0.659 120.582 119.950 -0.045 0.000 2.069 251 F HA -0.197 4.415 4.527 0.141 0.000 0.298 251 F C 2.572 178.300 175.800 -0.119 0.000 1.113 251 F CA 1.723 59.661 58.000 -0.103 0.000 1.214 251 F CB -1.162 37.773 39.000 -0.107 0.000 0.978 251 F HN 0.167 nan 8.300 nan 0.000 0.474 252 R N -0.117 120.436 120.500 0.088 0.000 2.103 252 R HA -0.172 4.255 4.340 0.144 0.000 0.242 252 R C 2.286 178.612 176.300 0.043 0.000 1.142 252 R CA 1.695 57.809 56.100 0.024 0.000 0.960 252 R CB -0.306 29.978 30.300 -0.026 0.000 0.858 252 R HN 0.272 nan 8.270 nan 0.000 0.439 253 R N -0.010 120.542 120.500 0.087 0.000 2.115 253 R HA -0.009 4.417 4.340 0.144 0.000 0.226 253 R C 2.240 178.512 176.300 -0.047 0.000 1.100 253 R CA 0.996 57.181 56.100 0.143 0.000 0.980 253 R CB -0.203 30.283 30.300 0.309 0.000 0.875 253 R HN 0.246 nan 8.270 nan 0.000 0.445 254 I N 0.986 121.356 120.570 -0.333 0.000 2.179 254 I HA -0.287 3.970 4.170 0.144 0.000 0.242 254 I C 2.091 178.044 176.117 -0.274 0.000 1.088 254 I CA 1.412 62.327 61.300 -0.641 0.000 1.357 254 I CB -0.254 37.467 38.000 -0.465 0.000 1.051 254 I HN 0.142 nan 8.210 nan 0.000 0.409 255 L N 0.428 121.558 121.223 -0.154 0.000 2.275 255 L HA -0.150 4.276 4.340 0.144 0.000 0.215 255 L C 1.629 178.466 176.870 -0.054 0.000 1.119 255 L CA 0.935 55.703 54.840 -0.120 0.000 0.790 255 L CB -0.604 41.399 42.059 -0.093 0.000 0.919 255 L HN 0.345 nan 8.230 nan 0.000 0.443 256 N N -0.971 117.726 118.700 -0.004 0.000 2.280 256 N HA -0.015 4.811 4.740 0.144 0.000 0.192 256 N C 0.706 176.278 175.510 0.104 0.000 1.109 256 N CA 0.216 53.292 53.050 0.043 0.000 0.855 256 N CB 0.131 38.651 38.487 0.057 0.000 0.974 256 N HN 0.212 nan 8.380 nan 0.000 0.482 257 C N 2.180 121.588 119.300 0.179 0.000 4.167 257 C HA -0.183 4.363 4.460 0.144 0.000 0.302 257 C C 0.353 175.545 174.990 0.336 0.000 1.384 257 C CA 0.031 59.292 59.018 0.404 0.000 2.041 257 C CB -2.285 25.684 27.740 0.382 0.000 1.303 257 C HN 0.373 nan 8.230 nan 0.000 0.718 258 E N 1.574 121.975 120.200 0.335 0.000 2.042 258 E HA 0.540 4.977 4.350 0.144 0.000 0.260 258 E C -0.205 176.366 176.600 -0.049 0.000 0.975 258 E CA -0.448 55.966 56.400 0.023 0.000 0.799 258 E CB 0.429 30.183 29.700 0.089 0.000 1.131 258 E HN 0.775 nan 8.360 nan 0.000 0.423 259 Y N 1.740 121.683 120.300 -0.596 0.000 2.634 259 Y HA 0.667 5.327 4.550 0.184 0.000 0.340 259 Y C -1.653 173.643 175.900 -1.006 0.000 1.058 259 Y CA -1.201 56.440 58.100 -0.766 0.000 1.081 259 Y CB 1.125 38.977 38.460 -1.014 0.000 1.295 259 Y HN 0.119 nan 8.280 nan 0.000 0.487 260 Y N 0.243 120.358 120.300 -0.307 0.000 2.534 260 Y HA 0.489 5.126 4.550 0.144 0.000 0.345 260 Y C -1.456 174.217 175.900 -0.379 0.000 1.031 260 Y CA -1.437 56.409 58.100 -0.423 0.000 1.022 260 Y CB 1.539 39.890 38.460 -0.181 0.000 1.292 260 Y HN 0.485 nan 8.280 nan 0.000 0.459 261 F N 3.689 123.467 119.950 -0.286 0.000 2.626 261 F HA 0.290 4.890 4.527 0.121 0.000 0.353 261 F C 0.517 176.277 175.800 -0.067 0.000 1.230 261 F CA -1.505 56.034 58.000 -0.767 0.000 1.298 261 F CB -0.800 37.772 39.000 -0.714 0.000 1.670 261 F HN 0.266 nan 8.300 nan 0.000 0.633 262 I N -0.694 120.116 120.570 0.400 0.000 2.587 262 I HA 0.194 4.450 4.170 0.144 0.000 0.284 262 I C 0.560 177.071 176.117 0.657 0.000 1.134 262 I CA -0.097 61.518 61.300 0.524 0.000 1.410 262 I CB 0.243 38.584 38.000 0.569 0.000 1.392 262 I HN 0.104 nan 8.210 nan 0.000 0.545 263 S N 7.698 123.614 115.700 0.361 0.000 2.549 263 S HA 0.149 4.705 4.470 0.144 0.000 0.286 263 S C -1.236 173.347 174.600 -0.029 0.000 1.314 263 S CA -0.609 57.696 58.200 0.174 0.000 1.062 263 S CB 0.688 63.932 63.200 0.073 0.000 0.865 263 S HN 0.666 nan 8.310 nan 0.000 0.498 264 P HA 0.128 nan 4.420 nan 0.000 0.252 264 P C 1.070 178.274 177.300 -0.160 0.000 1.218 264 P CA 0.188 63.096 63.100 -0.319 0.000 0.807 264 P CB 0.138 31.535 31.700 -0.505 0.000 1.072 265 W N -1.001 120.405 121.300 0.177 0.000 2.350 265 W HA -0.097 4.651 4.660 0.147 0.000 0.289 265 W C 1.008 177.492 176.519 -0.058 0.000 1.215 265 W CA 0.738 58.148 57.345 0.108 0.000 1.236 265 W CB -1.161 28.479 29.460 0.300 0.000 1.130 265 W HN 0.087 nan 8.180 nan 0.000 0.541 266 W N 0.455 121.897 121.300 0.238 0.000 3.197 266 W HA 0.018 4.736 4.660 0.097 0.000 0.274 266 W C 1.708 178.217 176.519 -0.017 0.000 1.297 266 W CA 0.003 57.383 57.345 0.058 0.000 1.662 266 W CB -0.542 28.972 29.460 0.091 0.000 1.106 266 W HN -0.233 nan 8.180 nan 0.000 0.663 267 D N 0.615 121.108 120.400 0.155 0.000 2.149 267 D HA -0.164 4.562 4.640 0.144 0.000 0.198 267 D C 1.425 177.729 176.300 0.007 0.000 0.990 267 D CA 1.341 55.381 54.000 0.067 0.000 0.839 267 D CB -0.133 40.675 40.800 0.012 0.000 0.948 267 D HN 0.291 nan 8.370 nan 0.000 0.460 268 E N 0.310 120.486 120.200 -0.040 0.000 2.465 268 E HA 0.076 4.512 4.350 0.144 0.000 0.191 268 E C 0.146 176.680 176.600 -0.111 0.000 1.053 268 E CA -0.069 56.284 56.400 -0.078 0.000 0.869 268 E CB 1.027 30.668 29.700 -0.097 0.000 0.977 268 E HN 0.076 nan 8.360 nan 0.000 0.483 269 V N 2.690 122.535 119.914 -0.116 0.000 2.546 269 V HA 0.029 4.236 4.120 0.144 0.000 0.284 269 V C 0.845 176.882 176.094 -0.093 0.000 1.050 269 V CA -0.552 61.652 62.300 -0.161 0.000 0.981 269 V CB 1.360 33.026 31.823 -0.262 0.000 0.990 269 V HN 0.206 nan 8.190 nan 0.000 0.474 270 S N 5.222 120.880 115.700 -0.071 0.000 2.559 270 S HA 0.128 4.684 4.470 0.144 0.000 0.282 270 S C 1.068 175.635 174.600 -0.055 0.000 1.336 270 S CA -0.245 57.942 58.200 -0.022 0.000 1.037 270 S CB 0.236 63.482 63.200 0.077 0.000 0.853 270 S HN 0.522 nan 8.310 nan 0.000 0.523 271 L N 2.076 123.288 121.223 -0.019 0.000 2.083 271 L HA -0.148 4.278 4.340 0.144 0.000 0.209 271 L C 2.476 179.340 176.870 -0.011 0.000 1.083 271 L CA 1.709 56.536 54.840 -0.023 0.000 0.752 271 L CB -0.928 41.139 42.059 0.012 0.000 0.899 271 L HN 0.704 nan 8.230 nan 0.000 0.433 272 N N -0.008 118.725 118.700 0.054 0.000 2.120 272 N HA -0.144 4.682 4.740 0.144 0.000 0.188 272 N C 1.940 177.408 175.510 -0.071 0.000 1.024 272 N CA 1.318 54.458 53.050 0.150 0.000 0.852 272 N CB -0.180 38.495 38.487 0.313 0.000 1.003 272 N HN 0.315 nan 8.380 nan 0.000 0.424 273 A N 1.214 123.807 122.820 -0.378 0.000 1.877 273 A HA -0.155 4.252 4.320 0.144 0.000 0.216 273 A C 1.954 179.179 177.584 -0.598 0.000 1.186 273 A CA 1.396 52.820 52.037 -1.021 0.000 0.620 273 A CB -0.364 18.091 19.000 -0.907 0.000 0.822 273 A HN 0.189 nan 8.150 nan 0.000 0.443 274 K N -0.591 119.572 120.400 -0.395 0.000 2.103 274 K HA -0.201 4.205 4.320 0.144 0.000 0.207 274 K C 1.808 178.317 176.600 -0.153 0.000 1.048 274 K CA 1.619 57.639 56.287 -0.445 0.000 0.930 274 K CB -0.234 31.923 32.500 -0.571 0.000 0.716 274 K HN 0.639 nan 8.250 nan 0.000 0.444 275 D N 0.764 121.114 120.400 -0.083 0.000 2.117 275 D HA -0.172 4.554 4.640 0.144 0.000 0.198 275 D C 1.843 178.138 176.300 -0.008 0.000 0.982 275 D CA 0.655 54.683 54.000 0.047 0.000 0.828 275 D CB 0.054 40.950 40.800 0.161 0.000 0.967 275 D HN 0.009 nan 8.370 nan 0.000 0.464 276 L N 0.109 121.178 121.223 -0.258 0.000 1.989 276 L HA -0.117 4.310 4.340 0.144 0.000 0.211 276 L C 2.298 179.036 176.870 -0.219 0.000 1.071 276 L CA 1.477 56.035 54.840 -0.470 0.000 0.749 276 L CB -0.717 40.886 42.059 -0.762 0.000 0.890 276 L HN 0.052 nan 8.230 nan 0.000 0.431 277 V N -0.006 119.792 119.914 -0.194 0.000 2.332 277 V HA -0.323 3.884 4.120 0.144 0.000 0.248 277 V C 2.766 178.886 176.094 0.043 0.000 1.055 277 V CA 2.151 64.416 62.300 -0.058 0.000 1.038 277 V CB -0.770 31.094 31.823 0.068 0.000 0.651 277 V HN 0.468 nan 8.190 nan 0.000 0.450 278 R N -0.093 120.492 120.500 0.142 0.000 2.159 278 R HA -0.138 4.288 4.340 0.144 0.000 0.237 278 R C 1.965 178.325 176.300 0.100 0.000 1.131 278 R CA 1.215 57.417 56.100 0.171 0.000 0.982 278 R CB -0.148 30.252 30.300 0.168 0.000 0.868 278 R HN 0.508 nan 8.270 nan 0.000 0.453 279 K N -0.209 120.228 120.400 0.062 0.000 2.374 279 K HA 0.119 4.526 4.320 0.144 0.000 0.196 279 K C 1.269 177.904 176.600 0.058 0.000 1.023 279 K CA 0.135 56.465 56.287 0.072 0.000 1.103 279 K CB 0.575 33.131 32.500 0.094 0.000 0.848 279 K HN 0.138 nan 8.250 nan 0.000 0.528 280 L N -0.118 121.112 121.223 0.012 0.000 2.519 280 L HA 0.234 4.660 4.340 0.144 0.000 0.194 280 L C 0.725 177.557 176.870 -0.064 0.000 1.072 280 L CA -0.010 54.827 54.840 -0.005 0.000 0.845 280 L CB 0.249 42.277 42.059 -0.052 0.000 1.138 280 L HN 0.025 nan 8.230 nan 0.000 0.487 281 I N 2.231 122.655 120.570 -0.244 0.000 2.352 281 I HA 0.079 4.335 4.170 0.144 0.000 0.303 281 I C -0.896 175.186 176.117 -0.058 0.000 1.194 281 I CA 0.032 61.015 61.300 -0.529 0.000 1.518 281 I CB -0.242 37.151 38.000 -1.012 0.000 1.489 281 I HN -0.110 nan 8.210 nan 0.000 0.702 282 V N 5.640 125.682 119.914 0.215 0.000 2.588 282 V HA 0.148 4.354 4.120 0.144 0.000 0.304 282 V C 0.679 177.034 176.094 0.435 0.000 1.042 282 V CA -0.679 61.797 62.300 0.294 0.000 0.877 282 V CB 2.377 34.316 31.823 0.194 0.000 0.996 282 V HN 0.495 nan 8.190 nan 0.000 0.425 283 L N 2.541 123.969 121.223 0.342 0.000 1.989 283 L HA -0.010 4.416 4.340 0.144 0.000 0.211 283 L C 1.265 178.206 176.870 0.120 0.000 1.071 283 L CA 1.909 56.879 54.840 0.218 0.000 0.749 283 L CB -0.311 41.827 42.059 0.132 0.000 0.890 283 L HN 0.839 nan 8.230 nan 0.000 0.431 284 D N -0.428 120.037 120.400 0.108 0.000 2.363 284 D HA 0.021 4.748 4.640 0.144 0.000 0.263 284 D C -1.708 174.650 176.300 0.097 0.000 1.258 284 D CA -1.748 52.298 54.000 0.077 0.000 0.907 284 D CB 1.315 42.154 40.800 0.066 0.000 1.107 284 D HN 0.142 nan 8.370 nan 0.000 0.495 285 P HA -0.113 nan 4.420 nan 0.000 0.218 285 P C 0.840 178.195 177.300 0.092 0.000 1.148 285 P CA 1.226 64.382 63.100 0.093 0.000 0.822 285 P CB 0.281 32.019 31.700 0.062 0.000 0.784 286 K N -0.379 120.063 120.400 0.071 0.000 2.288 286 K HA -0.031 4.375 4.320 0.144 0.000 0.201 286 K C 1.622 178.268 176.600 0.077 0.000 1.048 286 K CA 0.857 57.183 56.287 0.065 0.000 0.956 286 K CB -0.060 32.469 32.500 0.048 0.000 0.746 286 K HN 0.086 nan 8.250 nan 0.000 0.461 287 K N 0.639 121.091 120.400 0.087 0.000 2.374 287 K HA 0.090 4.496 4.320 0.144 0.000 0.196 287 K C 0.152 176.816 176.600 0.108 0.000 1.023 287 K CA 0.083 56.424 56.287 0.090 0.000 1.103 287 K CB 0.464 33.015 32.500 0.085 0.000 0.848 287 K HN 0.099 nan 8.250 nan 0.000 0.528 288 R N 1.149 121.724 120.500 0.124 0.000 2.539 288 R HA 0.229 4.655 4.340 0.144 0.000 0.275 288 R C 0.334 176.710 176.300 0.127 0.000 1.077 288 R CA -0.350 55.832 56.100 0.136 0.000 1.097 288 R CB 0.584 30.986 30.300 0.169 0.000 1.018 288 R HN -0.015 nan 8.270 nan 0.000 0.483 289 L N 2.005 123.302 121.223 0.122 0.000 2.506 289 L HA -0.013 4.413 4.340 0.144 0.000 0.281 289 L C 1.215 178.172 176.870 0.144 0.000 1.228 289 L CA 0.263 55.180 54.840 0.127 0.000 0.850 289 L CB 0.095 42.224 42.059 0.116 0.000 1.110 289 L HN 0.780 nan 8.230 nan 0.000 0.496 290 T N -2.404 112.245 114.554 0.160 0.000 2.816 290 T HA 0.112 4.548 4.350 0.144 0.000 0.282 290 T C 1.339 176.151 174.700 0.187 0.000 0.993 290 T CA -0.188 62.026 62.100 0.189 0.000 0.994 290 T CB 1.189 70.184 68.868 0.212 0.000 1.025 290 T HN 0.791 nan 8.240 nan 0.000 0.529 291 T N -0.798 113.877 114.554 0.202 0.000 2.759 291 T HA -0.148 4.289 4.350 0.144 0.000 0.269 291 T C 1.521 176.324 174.700 0.171 0.000 1.042 291 T CA 1.127 63.319 62.100 0.153 0.000 1.140 291 T CB -0.823 68.112 68.868 0.111 0.000 0.864 291 T HN 0.557 nan 8.240 nan 0.000 0.455 292 F N 2.386 122.390 119.950 0.091 0.000 2.075 292 F HA -0.020 4.594 4.527 0.146 0.000 0.297 292 F C 2.668 178.522 175.800 0.089 0.000 1.113 292 F CA 1.463 59.513 58.000 0.083 0.000 1.218 292 F CB -0.563 38.482 39.000 0.076 0.000 0.984 292 F HN 0.125 nan 8.300 nan 0.000 0.472 293 Q N 0.160 119.992 119.800 0.053 0.000 2.096 293 Q HA -0.185 4.241 4.340 0.144 0.000 0.204 293 Q C 2.421 178.413 176.000 -0.013 0.000 0.982 293 Q CA 1.646 57.433 55.803 -0.025 0.000 0.850 293 Q CB -0.590 28.215 28.738 0.111 0.000 0.901 293 Q HN 0.544 nan 8.270 nan 0.000 0.422 294 A N 0.668 123.516 122.820 0.048 0.000 1.972 294 A HA -0.128 4.279 4.320 0.144 0.000 0.219 294 A C 1.985 179.604 177.584 0.058 0.000 1.169 294 A CA 1.011 53.096 52.037 0.080 0.000 0.635 294 A CB -0.492 18.554 19.000 0.077 0.000 0.810 294 A HN 0.304 nan 8.150 nan 0.000 0.446 295 L N -0.641 120.566 121.223 -0.027 0.000 2.376 295 L HA -0.113 4.313 4.340 0.144 0.000 0.219 295 L C 2.291 179.102 176.870 -0.098 0.000 1.133 295 L CA 0.642 55.453 54.840 -0.047 0.000 0.816 295 L CB -0.149 41.883 42.059 -0.046 0.000 0.933 295 L HN 0.434 nan 8.230 nan 0.000 0.449 296 Q N -1.588 118.105 119.800 -0.179 0.000 2.408 296 Q HA 0.016 4.443 4.340 0.144 0.000 0.205 296 Q C 0.489 176.470 176.000 -0.032 0.000 0.919 296 Q CA 0.066 55.773 55.803 -0.161 0.000 0.932 296 Q CB 0.101 28.667 28.738 -0.286 0.000 1.058 296 Q HN 0.426 nan 8.270 nan 0.000 0.517 297 H N 2.742 121.793 119.070 -0.031 0.000 3.004 297 H HA 0.000 4.654 4.556 0.163 0.000 0.316 297 H C -1.665 173.701 175.328 0.063 0.000 1.014 297 H CA -1.231 54.841 56.048 0.039 0.000 1.454 297 H CB 1.337 31.154 29.762 0.091 0.000 1.472 297 H HN -0.132 nan 8.280 nan 0.000 0.571 298 P HA -0.183 nan 4.420 nan 0.000 0.217 298 P C 1.412 178.845 177.300 0.223 0.000 1.148 298 P CA 1.305 64.443 63.100 0.064 0.000 0.828 298 P CB -0.133 31.550 31.700 -0.029 0.000 0.783 299 W N -0.109 121.386 121.300 0.326 0.000 2.379 299 W HA -0.155 4.586 4.660 0.135 0.000 0.307 299 W C 2.024 178.597 176.519 0.090 0.000 1.200 299 W CA 1.297 58.751 57.345 0.181 0.000 1.297 299 W CB -0.812 28.724 29.460 0.128 0.000 1.140 299 W HN -0.311 nan 8.180 nan 0.000 0.507 300 V N 0.466 120.538 119.914 0.262 0.000 2.323 300 V HA -0.180 4.026 4.120 0.144 0.000 0.244 300 V C 2.271 178.326 176.094 -0.065 0.000 1.041 300 V CA 2.375 64.709 62.300 0.056 0.000 1.025 300 V CB -1.971 29.956 31.823 0.173 0.000 0.656 300 V HN 0.350 nan 8.190 nan 0.000 0.451 301 T N -0.522 114.030 114.554 -0.003 0.000 3.722 301 T HA 0.368 4.804 4.350 0.144 0.000 0.247 301 T C 1.689 176.342 174.700 -0.078 0.000 1.004 301 T CA 0.808 62.886 62.100 -0.038 0.000 0.947 301 T CB -1.183 67.674 68.868 -0.018 0.000 1.114 301 T HN 0.714 nan 8.240 nan 0.000 0.633 302 G N 0.143 108.846 108.800 -0.161 0.000 2.418 302 G HA2 -0.352 3.694 3.960 0.144 0.000 0.259 302 G HA3 -0.352 3.694 3.960 0.144 0.000 0.259 302 G C 1.638 176.456 174.900 -0.137 0.000 0.989 302 G CA 1.683 46.661 45.100 -0.204 0.000 0.646 302 G HN 1.154 nan 8.290 nan 0.000 0.570 303 K N -0.469 119.886 120.400 -0.075 0.000 2.032 303 K HA 0.439 4.846 4.320 0.144 0.000 0.209 303 K C 2.512 179.104 176.600 -0.014 0.000 1.048 303 K CA 2.224 58.486 56.287 -0.041 0.000 0.927 303 K CB -0.696 31.791 32.500 -0.022 0.000 0.712 303 K HN 1.804 nan 8.250 nan 0.000 0.441 304 A N -0.272 122.555 122.820 0.011 0.000 2.610 304 A HA 0.669 5.076 4.320 0.144 0.000 0.286 304 A C 0.750 178.401 177.584 0.111 0.000 1.306 304 A CA 0.358 52.445 52.037 0.084 0.000 0.942 304 A CB -0.380 18.702 19.000 0.138 0.000 1.112 304 A HN 0.807 nan 8.150 nan 0.000 0.527 305 A N 0.093 122.872 122.820 -0.069 0.000 2.260 305 A HA 0.601 5.007 4.320 0.144 0.000 0.314 305 A C 0.528 178.119 177.584 0.012 0.000 1.257 305 A CA 0.229 52.149 52.037 -0.195 0.000 0.871 305 A CB -0.540 18.051 19.000 -0.681 0.000 1.166 305 A HN 0.870 nan 8.150 nan 0.000 0.522 306 N N 0.579 119.326 118.700 0.079 0.000 2.374 306 N HA 0.362 5.188 4.740 0.144 0.000 0.241 306 N C 0.171 175.679 175.510 -0.003 0.000 1.262 306 N CA 0.918 53.969 53.050 0.003 0.000 0.880 306 N CB -0.314 38.111 38.487 -0.102 0.000 1.105 306 N HN 1.184 nan 8.380 nan 0.000 0.438 307 F N -1.335 118.575 119.950 -0.067 0.000 2.706 307 F HA 0.449 5.061 4.527 0.142 0.000 0.313 307 F C 0.051 175.815 175.800 -0.061 0.000 1.096 307 F CA -0.559 57.395 58.000 -0.078 0.000 1.219 307 F CB -0.436 38.519 39.000 -0.075 0.000 1.051 307 F HN 0.274 nan 8.300 nan 0.000 0.568 308 V N 1.939 121.569 119.914 -0.474 0.000 2.614 308 V HA 0.027 4.233 4.120 0.144 0.000 0.291 308 V C 0.202 176.236 176.094 -0.101 0.000 1.049 308 V CA -0.464 61.653 62.300 -0.306 0.000 1.038 308 V CB 0.284 31.879 31.823 -0.381 0.000 0.980 308 V HN 0.371 nan 8.190 nan 0.000 0.481 309 H N 5.049 124.084 119.070 -0.058 0.000 3.001 309 H HA 0.123 4.768 4.556 0.148 0.000 0.334 309 H C 0.153 175.470 175.328 -0.019 0.000 1.034 309 H CA 0.502 56.574 56.048 0.041 0.000 1.420 309 H CB 0.344 30.246 29.762 0.234 0.000 1.405 309 H HN 0.556 nan 8.280 nan 0.000 0.593 310 M N 5.654 124.895 119.600 -0.598 0.000 2.754 310 M HA 0.094 4.660 4.480 0.144 0.000 0.327 310 M C 0.520 176.544 176.300 -0.459 0.000 1.288 310 M CA -0.640 54.403 55.300 -0.428 0.000 1.324 310 M CB 0.841 33.237 32.600 -0.340 0.000 1.169 310 M HN 0.744 nan 8.290 nan 0.000 0.494 311 D N 0.283 120.494 120.400 -0.315 0.000 2.092 311 D HA -0.165 4.561 4.640 0.144 0.000 0.193 311 D C 1.371 177.664 176.300 -0.012 0.000 0.994 311 D CA 1.925 55.874 54.000 -0.084 0.000 0.828 311 D CB -0.625 40.230 40.800 0.092 0.000 0.963 311 D HN 0.319 nan 8.370 nan 0.000 0.450 312 T N 0.411 114.961 114.554 -0.006 0.000 2.788 312 T HA -0.036 4.401 4.350 0.144 0.000 0.268 312 T C 2.072 176.818 174.700 0.077 0.000 1.044 312 T CA 1.834 63.972 62.100 0.063 0.000 1.139 312 T CB -0.514 68.402 68.868 0.079 0.000 0.867 312 T HN 0.424 nan 8.240 nan 0.000 0.454 313 A N 1.240 124.069 122.820 0.014 0.000 1.883 313 A HA -0.207 4.199 4.320 0.144 0.000 0.217 313 A C 2.253 179.878 177.584 0.068 0.000 1.186 313 A CA 1.744 53.798 52.037 0.027 0.000 0.624 313 A CB -0.712 18.321 19.000 0.056 0.000 0.822 313 A HN 0.519 nan 8.150 nan 0.000 0.444 314 Q N -0.857 118.991 119.800 0.080 0.000 2.167 314 Q HA -0.176 4.250 4.340 0.144 0.000 0.202 314 Q C 2.191 178.230 176.000 0.065 0.000 0.970 314 Q CA 1.638 57.473 55.803 0.054 0.000 0.855 314 Q CB -0.122 28.657 28.738 0.068 0.000 0.911 314 Q HN 0.764 nan 8.270 nan 0.000 0.438 315 K N 0.582 121.029 120.400 0.078 0.000 2.025 315 K HA -0.171 4.235 4.320 0.144 0.000 0.207 315 K C 1.721 178.375 176.600 0.090 0.000 1.049 315 K CA 1.058 57.394 56.287 0.083 0.000 0.933 315 K CB 0.188 32.745 32.500 0.094 0.000 0.714 315 K HN -0.090 nan 8.250 nan 0.000 0.438 316 K N 0.845 121.310 120.400 0.108 0.000 2.057 316 K HA -0.111 4.295 4.320 0.144 0.000 0.206 316 K C 2.123 178.791 176.600 0.114 0.000 1.050 316 K CA 0.709 57.062 56.287 0.109 0.000 0.935 316 K CB -0.502 32.091 32.500 0.155 0.000 0.715 316 K HN 0.162 nan 8.250 nan 0.000 0.439 317 L N 1.934 123.216 121.223 0.099 0.000 2.131 317 L HA -0.141 4.285 4.340 0.144 0.000 0.210 317 L C 2.563 179.542 176.870 0.181 0.000 1.092 317 L CA 1.588 56.518 54.840 0.150 0.000 0.759 317 L CB -0.663 41.460 42.059 0.107 0.000 0.903 317 L HN 0.276 nan 8.230 nan 0.000 0.435 318 Q N -0.590 119.276 119.800 0.110 0.000 2.096 318 Q HA -0.250 4.176 4.340 0.144 0.000 0.204 318 Q C 1.989 178.031 176.000 0.070 0.000 0.982 318 Q CA 2.106 57.957 55.803 0.080 0.000 0.850 318 Q CB -0.009 28.762 28.738 0.055 0.000 0.901 318 Q HN 0.599 nan 8.270 nan 0.000 0.422 319 E N -0.291 119.954 120.200 0.075 0.000 2.077 319 E HA -0.195 4.242 4.350 0.144 0.000 0.193 319 E C 1.725 178.362 176.600 0.062 0.000 0.989 319 E CA 1.148 57.578 56.400 0.050 0.000 0.800 319 E CB -0.285 29.433 29.700 0.030 0.000 0.746 319 E HN 0.371 nan 8.360 nan 0.000 0.452 320 F N 2.711 122.635 119.950 -0.043 0.000 2.069 320 F HA -0.246 4.386 4.527 0.175 0.000 0.298 320 F C 1.817 177.590 175.800 -0.046 0.000 1.113 320 F CA 1.540 59.503 58.000 -0.061 0.000 1.214 320 F CB -0.302 38.644 39.000 -0.090 0.000 0.978 320 F HN -0.088 nan 8.300 nan 0.000 0.474 321 N N 0.910 119.522 118.700 -0.146 0.000 2.069 321 N HA -0.200 4.626 4.740 0.144 0.000 0.191 321 N C 2.044 177.451 175.510 -0.171 0.000 1.031 321 N CA 1.778 54.707 53.050 -0.202 0.000 0.852 321 N CB -1.002 37.486 38.487 0.002 0.000 1.018 321 N HN 0.467 nan 8.380 nan 0.000 0.423 322 A N 1.078 123.844 122.820 -0.090 0.000 1.877 322 A HA -0.123 4.283 4.320 0.144 0.000 0.216 322 A C 2.322 179.853 177.584 -0.089 0.000 1.186 322 A CA 1.466 53.464 52.037 -0.066 0.000 0.620 322 A CB -0.535 18.447 19.000 -0.029 0.000 0.822 322 A HN 0.234 nan 8.150 nan 0.000 0.443 323 R N 0.107 120.544 120.500 -0.105 0.000 2.080 323 R HA -0.202 4.224 4.340 0.144 0.000 0.236 323 R C 2.558 178.774 176.300 -0.139 0.000 1.137 323 R CA 2.096 58.140 56.100 -0.093 0.000 0.943 323 R CB -0.331 29.928 30.300 -0.068 0.000 0.846 323 R HN 0.706 nan 8.270 nan 0.000 0.431 324 R N 0.289 120.616 120.500 -0.288 0.000 2.115 324 R HA -0.103 4.323 4.340 0.144 0.000 0.230 324 R C 1.715 177.919 176.300 -0.160 0.000 1.111 324 R CA 1.638 57.573 56.100 -0.276 0.000 0.976 324 R CB -0.257 29.726 30.300 -0.529 0.000 0.870 324 R HN 0.152 nan 8.270 nan 0.000 0.445 325 K N 0.581 120.894 120.400 -0.145 0.000 2.097 325 K HA -0.078 4.328 4.320 0.144 0.000 0.205 325 K C 2.063 178.631 176.600 -0.054 0.000 1.050 325 K CA 1.037 57.275 56.287 -0.082 0.000 0.938 325 K CB -0.197 32.264 32.500 -0.065 0.000 0.718 325 K HN 0.051 nan 8.250 nan 0.000 0.442 326 L N 1.990 123.183 121.223 -0.051 0.000 2.017 326 L HA -0.218 4.209 4.340 0.144 0.000 0.208 326 L C 2.434 179.291 176.870 -0.022 0.000 1.073 326 L CA 2.429 57.252 54.840 -0.029 0.000 0.745 326 L CB -0.866 41.179 42.059 -0.023 0.000 0.894 326 L HN 0.083 nan 8.230 nan 0.000 0.432 327 K N -0.323 120.062 120.400 -0.025 0.000 2.103 327 K HA -0.051 4.355 4.320 0.144 0.000 0.207 327 K C 2.173 178.771 176.600 -0.005 0.000 1.048 327 K CA 1.803 58.085 56.287 -0.009 0.000 0.930 327 K CB -1.685 30.814 32.500 -0.002 0.000 0.716 327 K HN 0.677 nan 8.250 nan 0.000 0.444 328 A N 0.844 123.655 122.820 -0.015 0.000 1.930 328 A HA 0.295 4.702 4.320 0.144 0.000 0.217 328 A C 2.789 180.367 177.584 -0.009 0.000 1.175 328 A CA 1.964 53.995 52.037 -0.010 0.000 0.627 328 A CB -0.745 18.243 19.000 -0.020 0.000 0.815 328 A HN 0.885 nan 8.150 nan 0.000 0.443 329 A N -0.542 122.271 122.820 -0.013 0.000 1.898 329 A HA 0.043 4.449 4.320 0.144 0.000 0.216 329 A C 2.228 179.809 177.584 -0.004 0.000 1.181 329 A CA 1.651 53.682 52.037 -0.010 0.000 0.620 329 A CB -0.930 18.063 19.000 -0.011 0.000 0.819 329 A HN 0.341 nan 8.150 nan 0.000 0.442 330 V N 0.361 120.274 119.914 -0.002 0.000 2.233 330 V HA -0.298 3.909 4.120 0.144 0.000 0.247 330 V C 2.776 178.874 176.094 0.006 0.000 1.050 330 V CA 2.437 64.739 62.300 0.003 0.000 1.010 330 V CB -0.905 30.920 31.823 0.004 0.000 0.637 330 V HN 0.564 nan 8.190 nan 0.000 0.444 331 K N -0.244 120.161 120.400 0.008 0.000 2.113 331 K HA -0.150 4.256 4.320 0.144 0.000 0.208 331 K C 2.303 178.909 176.600 0.009 0.000 1.047 331 K CA 1.329 57.623 56.287 0.013 0.000 0.928 331 K CB -1.221 31.290 32.500 0.019 0.000 0.716 331 K HN 0.707 nan 8.250 nan 0.000 0.446 332 A N 0.276 123.098 122.820 0.004 0.000 1.930 332 A HA -0.047 4.359 4.320 0.144 0.000 0.217 332 A C 2.453 180.039 177.584 0.002 0.000 1.175 332 A CA 1.581 53.618 52.037 -0.000 0.000 0.627 332 A CB -0.514 18.481 19.000 -0.008 0.000 0.815 332 A HN 0.234 nan 8.150 nan 0.000 0.443 333 V N -0.454 119.462 119.914 0.003 0.000 2.379 333 V HA -0.175 4.032 4.120 0.144 0.000 0.245 333 V C 2.590 178.688 176.094 0.007 0.000 1.044 333 V CA 1.794 64.097 62.300 0.005 0.000 1.036 333 V CB -0.414 31.412 31.823 0.004 0.000 0.664 333 V HN 0.364 nan 8.190 nan 0.000 0.453 334 V N 0.495 120.414 119.914 0.008 0.000 2.343 334 V HA -0.239 3.967 4.120 0.144 0.000 0.247 334 V C 2.570 178.671 176.094 0.011 0.000 1.051 334 V CA 2.073 64.379 62.300 0.010 0.000 1.036 334 V CB -1.066 30.764 31.823 0.012 0.000 0.654 334 V HN 0.560 nan 8.190 nan 0.000 0.451 335 A N -0.756 122.071 122.820 0.011 0.000 2.206 335 A HA 0.042 4.448 4.320 0.144 0.000 0.211 335 A C 1.507 179.098 177.584 0.012 0.000 1.158 335 A CA 0.425 52.469 52.037 0.012 0.000 0.761 335 A CB -0.331 18.677 19.000 0.013 0.000 0.801 335 A HN 0.476 nan 8.150 nan 0.000 0.473 336 S N -0.466 115.241 115.700 0.011 0.000 2.572 336 S HA 0.580 5.137 4.470 0.144 0.000 0.279 336 S C 0.416 175.024 174.600 0.013 0.000 1.341 336 S CA 0.443 58.650 58.200 0.012 0.000 1.043 336 S CB 0.962 64.169 63.200 0.012 0.000 0.887 336 S HN 0.959 nan 8.310 nan 0.000 0.516 337 S N 0.000 115.709 115.700 0.014 0.000 2.498 337 S HA 0.000 4.556 4.470 0.144 0.000 0.327 337 S CA 0.000 58.208 58.200 0.013 0.000 1.107 337 S CB 0.000 63.208 63.200 0.013 0.000 0.593 337 S HN 0.000 nan 8.310 nan 0.000 0.517