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 1ey3_1_D DATA FIRST_RESID 33 DATA SEQUENCE FQYIITEKKG KNSSVGLIQL NRPKALNALC NGLIEELNQA LETFEEDPAV DATA SEQUENCE GAIVLTGGEK AFAAGADIKE MQNRTFQDCY SGKFLSHWDH ITRIKKPVIA DATA SEQUENCE AVNGYALGGG CELAMMCDII YAGEKAQFGQ PEILLGTIPG AGGTQRLTRA DATA SEQUENCE VGKSLAMEMV LTGDRISAQD AKQAGLVSKI FPVETLVEEA IQCAEKIANN DATA SEQUENCE SKIIVAMAKE SVNAAFEMTL TEGNKLEKKL FYSTFATDDR REGMSAFVEK DATA SEQUENCE RKANFKDH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 33 F C 0.000 175.719 175.800 -0.135 0.000 0.967 33 F CA 0.000 57.946 58.000 -0.089 0.000 1.383 33 F CB 0.000 38.960 39.000 -0.066 0.000 1.145 34 Q N 0.812 120.603 119.800 -0.015 0.000 2.352 34 Q HA 0.107 4.447 4.340 0.001 0.000 0.212 34 Q C -0.061 175.668 176.000 -0.452 0.000 0.888 34 Q CA 0.939 56.551 55.803 -0.318 0.000 0.934 34 Q CB 0.496 28.895 28.738 -0.565 0.000 1.093 34 Q HN 0.816 nan 8.270 nan 0.000 0.523 35 Y N -0.861 119.459 120.300 0.034 0.000 2.425 35 Y HA 0.284 4.835 4.550 0.001 0.000 0.261 35 Y C 0.649 176.501 175.900 -0.080 0.000 1.084 35 Y CA -0.560 57.523 58.100 -0.029 0.000 1.248 35 Y CB 0.831 39.260 38.460 -0.053 0.000 1.270 35 Y HN 0.019 nan 8.280 nan 0.000 0.524 36 I N -1.894 118.685 120.570 0.015 0.000 3.002 36 I HA 0.689 4.860 4.170 0.001 0.000 0.310 36 I C -1.071 175.004 176.117 -0.070 0.000 1.087 36 I CA -1.253 59.974 61.300 -0.123 0.000 1.017 36 I CB 2.942 40.725 38.000 -0.361 0.000 1.226 36 I HN -0.200 nan 8.210 nan 0.000 0.443 37 I N 2.871 123.404 120.570 -0.062 0.000 2.466 37 I HA 0.411 4.582 4.170 0.001 0.000 0.289 37 I C -0.140 175.987 176.117 0.018 0.000 1.026 37 I CA -0.305 61.006 61.300 0.018 0.000 1.078 37 I CB 2.267 40.283 38.000 0.026 0.000 1.249 37 I HN 0.845 nan 8.210 nan 0.000 0.429 38 T N 2.864 117.467 114.554 0.081 0.000 2.940 38 T HA 0.880 5.231 4.350 0.001 0.000 0.288 38 T C -0.904 173.905 174.700 0.181 0.000 1.045 38 T CA -0.471 61.712 62.100 0.137 0.000 1.018 38 T CB 2.453 71.374 68.868 0.087 0.000 1.151 38 T HN 0.807 nan 8.240 nan 0.000 0.529 39 E N -0.192 120.173 120.200 0.276 0.000 2.412 39 E HA 0.236 4.586 4.350 0.001 0.000 0.283 39 E C -1.880 174.819 176.600 0.166 0.000 1.160 39 E CA -1.250 55.268 56.400 0.197 0.000 0.918 39 E CB 0.642 30.404 29.700 0.104 0.000 1.194 39 E HN 0.618 nan 8.360 nan 0.000 0.428 40 K N 1.556 122.019 120.400 0.105 0.000 2.253 40 K HA 0.326 4.647 4.320 0.001 0.000 0.277 40 K C -0.012 176.579 176.600 -0.015 0.000 1.053 40 K CA -0.804 55.484 56.287 0.001 0.000 0.892 40 K CB 1.447 33.963 32.500 0.027 0.000 1.102 40 K HN 0.365 nan 8.250 nan 0.000 0.469 41 K N 1.325 121.694 120.400 -0.052 0.000 2.358 41 K HA 0.060 4.380 4.320 0.001 0.000 0.200 41 K C 0.804 177.379 176.600 -0.042 0.000 1.030 41 K CA -0.142 56.123 56.287 -0.036 0.000 1.097 41 K CB 0.922 33.401 32.500 -0.035 0.000 0.862 41 K HN 0.841 nan 8.250 nan 0.000 0.534 42 G N 1.532 110.298 108.800 -0.056 0.000 2.760 42 G HA2 -0.184 3.776 3.960 0.001 0.000 0.236 42 G HA3 -0.184 3.776 3.960 0.001 0.000 0.236 42 G C 0.705 175.589 174.900 -0.027 0.000 1.243 42 G CA -0.078 44.995 45.100 -0.046 0.000 0.850 42 G HN 0.153 nan 8.290 nan 0.000 0.595 43 K N -0.191 120.196 120.400 -0.022 0.000 2.362 43 K HA -0.035 4.286 4.320 0.001 0.000 0.200 43 K C 0.764 177.358 176.600 -0.010 0.000 1.046 43 K CA 1.249 57.528 56.287 -0.014 0.000 0.952 43 K CB 0.007 32.501 32.500 -0.011 0.000 0.753 43 K HN 0.466 nan 8.250 nan 0.000 0.466 44 N N -0.401 118.292 118.700 -0.011 0.000 2.299 44 N HA 0.110 4.851 4.740 0.001 0.000 0.246 44 N C -1.187 174.318 175.510 -0.009 0.000 1.254 44 N CA -0.040 53.006 53.050 -0.006 0.000 0.879 44 N CB 1.546 40.031 38.487 -0.003 0.000 1.214 44 N HN -0.083 nan 8.380 nan 0.000 0.510 45 S N -0.678 115.013 115.700 -0.015 0.000 3.641 45 S HA -0.187 4.284 4.470 0.001 0.000 0.346 45 S C 1.115 175.695 174.600 -0.034 0.000 1.074 45 S CA 0.972 59.160 58.200 -0.019 0.000 1.026 45 S CB -1.894 61.306 63.200 -0.001 0.000 0.908 45 S HN 0.661 nan 8.310 nan 0.000 0.479 46 S N -1.817 113.855 115.700 -0.046 0.000 2.556 46 S HA 0.397 4.867 4.470 0.001 0.000 0.216 46 S C 0.368 174.901 174.600 -0.112 0.000 0.970 46 S CA -0.116 58.049 58.200 -0.059 0.000 0.912 46 S CB 0.460 63.639 63.200 -0.034 0.000 0.790 46 S HN 0.334 nan 8.310 nan 0.000 0.504 47 V N 2.113 121.943 119.914 -0.141 0.000 2.370 47 V HA 0.703 4.824 4.120 0.001 0.000 0.283 47 V C 0.661 176.539 176.094 -0.361 0.000 1.023 47 V CA -0.573 61.603 62.300 -0.208 0.000 0.857 47 V CB 1.087 32.823 31.823 -0.145 0.000 0.985 47 V HN 0.419 nan 8.190 nan 0.000 0.443 48 G N 4.333 112.752 108.800 -0.635 0.000 2.333 48 G HA2 0.529 4.489 3.960 0.001 0.000 0.290 48 G HA3 0.529 4.489 3.960 0.001 0.000 0.290 48 G C -0.995 173.506 174.900 -0.665 0.000 1.150 48 G CA -0.263 44.022 45.100 -1.358 0.000 0.895 48 G HN 0.575 nan 8.290 nan 0.000 0.444 49 L N 3.726 124.780 121.223 -0.282 0.000 2.296 49 L HA 0.689 5.029 4.340 0.001 0.000 0.286 49 L C -0.549 176.415 176.870 0.157 0.000 1.023 49 L CA -0.730 54.095 54.840 -0.025 0.000 0.812 49 L CB 1.239 43.291 42.059 -0.011 0.000 1.223 49 L HN 0.426 nan 8.230 nan 0.000 0.421 50 I N 4.760 125.399 120.570 0.115 0.000 2.436 50 I HA 0.411 4.581 4.170 0.001 0.000 0.289 50 I C -0.668 175.449 176.117 -0.001 0.000 1.010 50 I CA -0.521 60.822 61.300 0.072 0.000 1.098 50 I CB 1.860 39.885 38.000 0.041 0.000 1.266 50 I HN 0.608 nan 8.210 nan 0.000 0.434 51 Q N 6.856 126.637 119.800 -0.032 0.000 2.327 51 Q HA 0.489 4.829 4.340 0.001 0.000 0.270 51 Q C -1.333 174.613 176.000 -0.091 0.000 1.022 51 Q CA -0.768 55.008 55.803 -0.045 0.000 0.773 51 Q CB 1.742 30.474 28.738 -0.010 0.000 1.251 51 Q HN 0.614 nan 8.270 nan 0.000 0.457 52 L N 3.634 124.770 121.223 -0.144 0.000 2.462 52 L HA 0.137 4.477 4.340 0.001 0.000 0.272 52 L C 0.276 177.094 176.870 -0.087 0.000 1.166 52 L CA 0.060 54.803 54.840 -0.162 0.000 0.880 52 L CB 0.048 41.944 42.059 -0.271 0.000 1.142 52 L HN 0.603 nan 8.230 nan 0.000 0.473 53 N N 3.655 122.333 118.700 -0.037 0.000 2.813 53 N HA 0.170 4.910 4.740 0.001 0.000 0.282 53 N C -0.479 175.061 175.510 0.050 0.000 1.748 53 N CA -0.349 52.704 53.050 0.005 0.000 0.860 53 N CB 0.367 38.862 38.487 0.013 0.000 1.204 53 N HN 0.494 nan 8.380 nan 0.000 0.490 54 R N 2.003 122.524 120.500 0.036 0.000 2.681 54 R HA 0.337 4.677 4.340 0.001 0.000 0.277 54 R C -1.936 174.384 176.300 0.034 0.000 1.563 54 R CA -1.534 54.608 56.100 0.069 0.000 1.673 54 R CB 0.642 30.979 30.300 0.061 0.000 1.258 54 R HN 0.208 nan 8.270 nan 0.000 0.650 55 P HA -0.223 nan 4.420 nan 0.000 0.216 55 P C 0.482 177.802 177.300 0.033 0.000 1.154 55 P CA 1.427 64.545 63.100 0.030 0.000 0.865 55 P CB 0.263 31.980 31.700 0.029 0.000 0.789 56 K N -0.822 119.600 120.400 0.036 0.000 2.147 56 K HA -0.006 4.314 4.320 0.001 0.000 0.205 56 K C 1.581 178.197 176.600 0.027 0.000 1.049 56 K CA 1.370 57.677 56.287 0.033 0.000 0.936 56 K CB -0.337 32.186 32.500 0.037 0.000 0.722 56 K HN 0.069 nan 8.250 nan 0.000 0.446 57 A N 0.915 123.748 122.820 0.022 0.000 2.684 57 A HA 0.174 4.494 4.320 0.001 0.000 0.288 57 A C 0.056 177.642 177.584 0.004 0.000 1.337 57 A CA -0.322 51.720 52.037 0.008 0.000 0.946 57 A CB 0.033 19.032 19.000 -0.001 0.000 1.093 57 A HN 0.232 nan 8.150 nan 0.000 0.543 58 L N -0.218 121.016 121.223 0.019 0.000 3.742 58 L HA -0.241 4.100 4.340 0.001 0.000 0.431 58 L C 0.376 177.254 176.870 0.013 0.000 1.220 58 L CA 1.076 55.936 54.840 0.034 0.000 0.863 58 L CB -2.602 39.478 42.059 0.036 0.000 1.751 58 L HN 0.758 nan 8.230 nan 0.000 0.922 59 N N -2.880 115.813 118.700 -0.012 0.000 2.741 59 N HA -0.195 4.546 4.740 0.001 0.000 0.251 59 N C 0.758 176.226 175.510 -0.070 0.000 1.112 59 N CA 1.187 54.203 53.050 -0.057 0.000 0.750 59 N CB -0.793 37.637 38.487 -0.095 0.000 1.119 59 N HN 0.810 nan 8.380 nan 0.000 0.561 60 A N 0.473 123.267 122.820 -0.044 0.000 2.580 60 A HA 0.170 4.491 4.320 0.001 0.000 0.244 60 A C 0.956 178.498 177.584 -0.070 0.000 1.045 60 A CA 0.258 52.276 52.037 -0.032 0.000 0.761 60 A CB 0.019 19.005 19.000 -0.023 0.000 0.962 60 A HN 0.339 nan 8.150 nan 0.000 0.512 61 L N 4.564 125.773 121.223 -0.024 0.000 2.395 61 L HA 0.128 4.469 4.340 0.001 0.000 0.268 61 L C 0.806 177.660 176.870 -0.027 0.000 1.223 61 L CA -0.668 54.132 54.840 -0.066 0.000 1.093 61 L CB -1.098 40.943 42.059 -0.030 0.000 1.349 61 L HN 0.883 nan 8.230 nan 0.000 0.427 62 C N -0.452 118.761 119.300 -0.145 0.000 2.563 62 C HA 0.156 4.616 4.460 0.001 0.000 0.358 62 C C 1.909 176.831 174.990 -0.112 0.000 1.336 62 C CA -0.642 58.308 59.018 -0.113 0.000 2.454 62 C CB 0.314 27.938 27.740 -0.194 0.000 2.448 62 C HN 0.862 nan 8.230 nan 0.000 0.670 63 N N 0.758 119.447 118.700 -0.019 0.000 2.094 63 N HA -0.080 4.660 4.740 0.001 0.000 0.191 63 N C 1.963 177.458 175.510 -0.026 0.000 1.023 63 N CA 1.956 55.018 53.050 0.019 0.000 0.857 63 N CB -0.303 38.232 38.487 0.080 0.000 1.013 63 N HN 0.967 nan 8.380 nan 0.000 0.426 64 G N 0.728 109.498 108.800 -0.050 0.000 2.418 64 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 64 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 64 G C 1.329 176.217 174.900 -0.020 0.000 1.158 64 G CA 0.451 45.579 45.100 0.047 0.000 0.771 64 G HN 0.223 nan 8.290 nan 0.000 0.545 65 L N 1.190 122.214 121.223 -0.331 0.000 2.017 65 L HA -0.012 4.328 4.340 0.001 0.000 0.208 65 L C 2.610 179.354 176.870 -0.209 0.000 1.073 65 L CA 1.308 55.978 54.840 -0.283 0.000 0.745 65 L CB -0.785 41.014 42.059 -0.434 0.000 0.894 65 L HN 0.118 nan 8.230 nan 0.000 0.432 66 I N -0.030 120.390 120.570 -0.249 0.000 2.208 66 I HA -0.234 3.936 4.170 0.001 0.000 0.245 66 I C 2.530 178.540 176.117 -0.179 0.000 1.097 66 I CA 1.038 62.157 61.300 -0.300 0.000 1.363 66 I CB -1.210 36.569 38.000 -0.368 0.000 1.051 66 I HN 0.349 nan 8.210 nan 0.000 0.413 67 E N 1.066 121.215 120.200 -0.086 0.000 2.049 67 E HA -0.232 4.118 4.350 0.001 0.000 0.198 67 E C 2.047 178.623 176.600 -0.040 0.000 1.007 67 E CA 1.425 57.802 56.400 -0.038 0.000 0.809 67 E CB -0.249 29.467 29.700 0.025 0.000 0.749 67 E HN 0.609 nan 8.360 nan 0.000 0.450 68 E N 0.575 120.764 120.200 -0.019 0.000 2.072 68 E HA -0.169 4.182 4.350 0.001 0.000 0.191 68 E C 2.274 178.712 176.600 -0.270 0.000 0.985 68 E CA 0.571 56.937 56.400 -0.057 0.000 0.801 68 E CB -0.260 29.408 29.700 -0.053 0.000 0.750 68 E HN 0.060 nan 8.360 nan 0.000 0.452 69 L N 2.326 123.385 121.223 -0.273 0.000 2.013 69 L HA -0.202 4.139 4.340 0.001 0.000 0.212 69 L C 1.635 178.337 176.870 -0.281 0.000 1.073 69 L CA 1.818 56.476 54.840 -0.303 0.000 0.753 69 L CB -0.588 41.295 42.059 -0.295 0.000 0.890 69 L HN -0.001 nan 8.230 nan 0.000 0.432 70 N N -0.591 117.957 118.700 -0.254 0.000 2.223 70 N HA -0.179 4.562 4.740 0.001 0.000 0.185 70 N C 1.834 177.181 175.510 -0.271 0.000 1.016 70 N CA 1.257 54.111 53.050 -0.328 0.000 0.863 70 N CB -0.193 38.178 38.487 -0.194 0.000 0.983 70 N HN 0.601 nan 8.380 nan 0.000 0.429 71 Q N 0.415 120.127 119.800 -0.147 0.000 2.016 71 Q HA 0.030 4.370 4.340 0.001 0.000 0.200 71 Q C 2.130 178.067 176.000 -0.106 0.000 0.978 71 Q CA 1.387 57.158 55.803 -0.053 0.000 0.833 71 Q CB -0.139 28.668 28.738 0.115 0.000 0.895 71 Q HN 0.367 nan 8.270 nan 0.000 0.427 72 A N 1.029 123.723 122.820 -0.211 0.000 1.892 72 A HA -0.213 4.108 4.320 0.001 0.000 0.218 72 A C 2.090 179.487 177.584 -0.311 0.000 1.188 72 A CA 1.343 53.172 52.037 -0.346 0.000 0.631 72 A CB -0.902 17.815 19.000 -0.471 0.000 0.822 72 A HN 0.314 nan 8.150 nan 0.000 0.447 73 L N -0.876 120.222 121.223 -0.207 0.000 2.012 73 L HA -0.210 4.131 4.340 0.001 0.000 0.210 73 L C 2.768 179.588 176.870 -0.083 0.000 1.073 73 L CA 1.529 56.302 54.840 -0.110 0.000 0.748 73 L CB -0.593 41.343 42.059 -0.205 0.000 0.891 73 L HN 0.335 nan 8.230 nan 0.000 0.431 74 E N -0.079 120.037 120.200 -0.141 0.000 2.077 74 E HA -0.198 4.152 4.350 0.001 0.000 0.193 74 E C 2.266 178.853 176.600 -0.022 0.000 0.989 74 E CA 2.004 58.375 56.400 -0.048 0.000 0.800 74 E CB -0.444 29.243 29.700 -0.021 0.000 0.746 74 E HN 0.619 nan 8.360 nan 0.000 0.452 75 T N -0.934 113.567 114.554 -0.088 0.000 2.708 75 T HA -0.150 4.200 4.350 0.001 0.000 0.266 75 T C 1.906 176.608 174.700 0.004 0.000 1.037 75 T CA 1.119 63.164 62.100 -0.092 0.000 1.146 75 T CB -0.572 68.173 68.868 -0.205 0.000 0.865 75 T HN -0.053 nan 8.240 nan 0.000 0.435 76 F N 2.309 122.261 119.950 0.002 0.000 2.216 76 F HA 0.154 4.682 4.527 0.001 0.000 0.300 76 F C 2.581 178.381 175.800 0.000 0.000 1.085 76 F CA 0.785 58.784 58.000 -0.002 0.000 1.326 76 F CB -1.081 37.910 39.000 -0.015 0.000 1.027 76 F HN 0.282 nan 8.300 nan 0.000 0.497 77 E N 0.593 120.903 120.200 0.184 0.000 2.150 77 E HA -0.172 4.178 4.350 0.001 0.000 0.193 77 E C 1.824 178.479 176.600 0.091 0.000 0.985 77 E CA 1.538 58.005 56.400 0.112 0.000 0.814 77 E CB -0.252 29.498 29.700 0.083 0.000 0.752 77 E HN 0.423 nan 8.360 nan 0.000 0.466 78 E N 0.218 120.469 120.200 0.085 0.000 2.299 78 E HA -0.065 4.285 4.350 0.001 0.000 0.193 78 E C 0.056 176.700 176.600 0.072 0.000 0.998 78 E CA 0.295 56.735 56.400 0.066 0.000 0.851 78 E CB -0.050 29.678 29.700 0.047 0.000 0.795 78 E HN 0.226 nan 8.360 nan 0.000 0.492 79 D N 2.440 122.902 120.400 0.104 0.000 2.346 79 D HA -0.010 4.630 4.640 0.001 0.000 0.260 79 D C -1.519 174.830 176.300 0.083 0.000 1.252 79 D CA -1.865 52.199 54.000 0.107 0.000 0.895 79 D CB 1.176 42.083 40.800 0.177 0.000 1.097 79 D HN -0.049 nan 8.370 nan 0.000 0.489 80 P HA -0.023 nan 4.420 nan 0.000 0.239 80 P C 0.570 177.897 177.300 0.045 0.000 1.184 80 P CA 0.295 63.426 63.100 0.051 0.000 0.760 80 P CB 0.359 32.087 31.700 0.047 0.000 0.884 81 A N -0.357 122.490 122.820 0.046 0.000 2.063 81 A HA 0.168 4.488 4.320 0.001 0.000 0.211 81 A C 1.092 178.683 177.584 0.012 0.000 1.177 81 A CA 0.303 52.359 52.037 0.032 0.000 0.759 81 A CB -0.265 18.757 19.000 0.036 0.000 0.857 81 A HN 0.057 nan 8.150 nan 0.000 0.468 82 V N 0.499 120.421 119.914 0.012 0.000 2.461 82 V HA 0.458 4.579 4.120 0.001 0.000 0.275 82 V C 1.399 177.474 176.094 -0.031 0.000 1.047 82 V CA 0.540 62.814 62.300 -0.043 0.000 0.955 82 V CB 1.120 32.901 31.823 -0.071 0.000 0.988 82 V HN 0.372 nan 8.190 nan 0.000 0.471 83 G N 3.143 111.913 108.800 -0.050 0.000 2.939 83 G HA2 0.594 4.554 3.960 0.001 0.000 0.216 83 G HA3 0.594 4.554 3.960 0.001 0.000 0.216 83 G C 0.261 175.132 174.900 -0.049 0.000 1.125 83 G CA 0.729 45.809 45.100 -0.033 0.000 0.766 83 G HN 0.993 nan 8.290 nan 0.000 0.541 84 A N -0.364 122.405 122.820 -0.086 0.000 2.612 84 A HA 0.748 5.068 4.320 0.001 0.000 0.293 84 A C -1.727 175.767 177.584 -0.150 0.000 1.075 84 A CA -0.566 51.416 52.037 -0.092 0.000 0.680 84 A CB 1.099 20.049 19.000 -0.084 0.000 1.279 84 A HN 0.110 nan 8.150 nan 0.000 0.411 85 I N 0.893 121.391 120.570 -0.120 0.000 2.509 85 I HA 0.532 4.703 4.170 0.001 0.000 0.293 85 I C -0.895 175.165 176.117 -0.096 0.000 1.020 85 I CA -1.093 60.121 61.300 -0.143 0.000 1.088 85 I CB 2.148 40.119 38.000 -0.049 0.000 1.267 85 I HN 0.336 nan 8.210 nan 0.000 0.430 86 V N 6.218 126.074 119.914 -0.097 0.000 2.459 86 V HA 0.427 4.548 4.120 0.001 0.000 0.295 86 V C -0.600 175.500 176.094 0.010 0.000 1.029 86 V CA -0.654 61.617 62.300 -0.049 0.000 0.874 86 V CB 2.051 33.839 31.823 -0.059 0.000 0.985 86 V HN 0.402 nan 8.190 nan 0.000 0.438 87 L N 4.967 126.226 121.223 0.060 0.000 2.333 87 L HA 0.883 5.224 4.340 0.001 0.000 0.280 87 L C -0.273 176.742 176.870 0.241 0.000 1.004 87 L CA 0.704 55.614 54.840 0.117 0.000 0.820 87 L CB 1.836 43.977 42.059 0.138 0.000 1.247 87 L HN 0.803 nan 8.230 nan 0.000 0.416 88 T N 2.196 116.854 114.554 0.173 0.000 2.787 88 T HA 0.850 5.200 4.350 0.001 0.000 0.297 88 T C -0.305 174.415 174.700 0.033 0.000 1.221 88 T CA 0.075 62.329 62.100 0.256 0.000 1.006 88 T CB 1.360 70.331 68.868 0.172 0.000 1.328 88 T HN 0.815 nan 8.240 nan 0.000 0.509 89 G N 0.062 108.905 108.800 0.071 0.000 3.356 89 G HA2 0.699 4.659 3.960 0.001 0.000 0.178 89 G HA3 0.699 4.659 3.960 0.001 0.000 0.178 89 G C 0.407 175.318 174.900 0.018 0.000 1.130 89 G CA 0.044 45.105 45.100 -0.066 0.000 0.800 89 G HN 0.986 nan 8.290 nan 0.000 0.669 90 G N -1.322 107.490 108.800 0.020 0.000 2.543 90 G HA2 0.412 4.373 3.960 0.001 0.000 0.290 90 G HA3 0.412 4.373 3.960 0.001 0.000 0.290 90 G C 0.497 175.424 174.900 0.046 0.000 1.310 90 G CA 0.388 45.507 45.100 0.030 0.000 1.025 90 G HN 0.528 nan 8.290 nan 0.000 0.502 91 E N -0.984 119.234 120.200 0.030 0.000 2.170 91 E HA -0.035 4.315 4.350 0.001 0.000 0.191 91 E C 2.001 178.599 176.600 -0.004 0.000 0.981 91 E CA 0.725 57.136 56.400 0.019 0.000 0.830 91 E CB 0.033 29.740 29.700 0.012 0.000 0.775 91 E HN 0.486 nan 8.360 nan 0.000 0.470 92 K N -0.296 120.105 120.400 0.003 0.000 2.356 92 K HA 0.164 4.484 4.320 0.001 0.000 0.195 92 K C -0.537 176.067 176.600 0.006 0.000 1.037 92 K CA 0.648 56.923 56.287 -0.021 0.000 1.014 92 K CB 0.580 33.093 32.500 0.022 0.000 0.815 92 K HN 0.081 nan 8.250 nan 0.000 0.507 93 A N 0.114 122.974 122.820 0.066 0.000 2.555 93 A HA 0.323 4.644 4.320 0.001 0.000 0.297 93 A C -0.656 177.010 177.584 0.137 0.000 1.060 93 A CA -0.757 51.364 52.037 0.139 0.000 0.710 93 A CB 0.368 19.487 19.000 0.197 0.000 1.282 93 A HN 0.189 nan 8.150 nan 0.000 0.399 94 F N 2.414 122.369 119.950 0.010 0.000 2.179 94 F HA 0.560 5.088 4.527 0.001 0.000 0.292 94 F C 0.815 176.623 175.800 0.013 0.000 1.089 94 F CA 1.346 59.345 58.000 -0.002 0.000 1.295 94 F CB 0.231 39.214 39.000 -0.027 0.000 1.041 94 F HN 1.220 nan 8.300 nan 0.000 0.487 95 A N -0.760 122.125 122.820 0.108 0.000 2.562 95 A HA 0.604 4.925 4.320 0.001 0.000 0.305 95 A C -0.113 177.536 177.584 0.108 0.000 1.059 95 A CA -0.153 51.893 52.037 0.014 0.000 0.835 95 A CB -0.232 18.717 19.000 -0.085 0.000 1.299 95 A HN 0.563 nan 8.150 nan 0.000 0.392 96 A N 1.054 123.906 122.820 0.053 0.000 2.278 96 A HA 0.588 4.908 4.320 0.001 0.000 0.212 96 A C 1.464 179.062 177.584 0.025 0.000 1.213 96 A CA 1.491 53.538 52.037 0.016 0.000 0.840 96 A CB -0.749 18.225 19.000 -0.044 0.000 0.866 96 A HN 2.910 nan 8.150 nan 0.000 0.489 97 G N -2.028 106.816 108.800 0.073 0.000 2.331 97 G HA2 0.467 4.428 3.960 0.001 0.000 0.479 97 G HA3 0.467 4.428 3.960 0.001 0.000 0.479 97 G C -0.025 174.953 174.900 0.130 0.000 1.262 97 G CA -0.392 44.765 45.100 0.096 0.000 1.029 97 G HN 1.370 nan 8.290 nan 0.000 0.487 98 A N -0.627 122.266 122.820 0.122 0.000 2.296 98 A HA 0.588 4.909 4.320 0.001 0.000 0.264 98 A C 0.372 177.997 177.584 0.069 0.000 1.097 98 A CA 0.502 52.640 52.037 0.168 0.000 0.811 98 A CB 0.399 19.427 19.000 0.047 0.000 1.072 98 A HN 0.834 nan 8.150 nan 0.000 0.495 99 D N 0.646 121.084 120.400 0.064 0.000 2.342 99 D HA 0.150 4.790 4.640 0.001 0.000 0.260 99 D C 1.167 177.490 176.300 0.038 0.000 1.278 99 D CA 0.109 54.128 54.000 0.032 0.000 0.910 99 D CB 0.326 41.137 40.800 0.018 0.000 1.079 99 D HN 0.408 nan 8.370 nan 0.000 0.496 100 I N 3.455 124.040 120.570 0.025 0.000 2.264 100 I HA -0.287 3.884 4.170 0.001 0.000 0.248 100 I C 2.242 178.384 176.117 0.041 0.000 1.111 100 I CA 1.011 62.328 61.300 0.028 0.000 1.382 100 I CB -0.006 38.001 38.000 0.011 0.000 1.060 100 I HN 0.294 nan 8.210 nan 0.000 0.418 101 K N 0.643 121.064 120.400 0.034 0.000 2.147 101 K HA -0.159 4.161 4.320 0.001 0.000 0.205 101 K C 1.874 178.506 176.600 0.053 0.000 1.049 101 K CA 1.122 57.431 56.287 0.036 0.000 0.936 101 K CB -0.038 32.479 32.500 0.028 0.000 0.722 101 K HN 0.344 nan 8.250 nan 0.000 0.446 102 E N 0.118 120.361 120.200 0.072 0.000 2.358 102 E HA -0.092 4.258 4.350 0.001 0.000 0.195 102 E C 1.492 178.194 176.600 0.169 0.000 1.010 102 E CA 0.883 57.346 56.400 0.105 0.000 0.856 102 E CB 0.159 29.926 29.700 0.112 0.000 0.795 102 E HN 0.448 nan 8.360 nan 0.000 0.504 103 M N -1.302 118.405 119.600 0.178 0.000 2.306 103 M HA 0.179 4.659 4.480 0.001 0.000 0.292 103 M C 1.776 178.144 176.300 0.114 0.000 1.018 103 M CA 0.010 55.468 55.300 0.262 0.000 1.007 103 M CB 0.308 33.161 32.600 0.422 0.000 1.510 103 M HN -0.174 nan 8.290 nan 0.000 0.537 104 Q N 1.526 121.365 119.800 0.065 0.000 2.291 104 Q HA -0.025 4.316 4.340 0.001 0.000 0.205 104 Q C 0.567 176.570 176.000 0.004 0.000 0.970 104 Q CA 1.536 57.359 55.803 0.033 0.000 0.876 104 Q CB -0.130 28.623 28.738 0.026 0.000 0.935 104 Q HN 0.529 nan 8.270 nan 0.000 0.455 105 N N 0.408 119.097 118.700 -0.017 0.000 2.275 105 N HA 0.144 4.885 4.740 0.001 0.000 0.236 105 N C -0.611 174.843 175.510 -0.093 0.000 1.154 105 N CA -0.082 52.944 53.050 -0.040 0.000 0.866 105 N CB 0.566 39.037 38.487 -0.026 0.000 1.093 105 N HN 0.122 nan 8.380 nan 0.000 0.515 106 R N 0.787 121.190 120.500 -0.162 0.000 2.577 106 R HA 0.335 4.676 4.340 0.001 0.000 0.269 106 R C 0.883 177.068 176.300 -0.192 0.000 1.084 106 R CA 0.047 55.956 56.100 -0.317 0.000 1.163 106 R CB 0.649 30.481 30.300 -0.779 0.000 1.100 106 R HN 0.133 nan 8.270 nan 0.000 0.547 107 T N -2.940 111.504 114.554 -0.184 0.000 2.927 107 T HA 0.282 4.632 4.350 0.001 0.000 0.286 107 T C 0.994 175.707 174.700 0.021 0.000 1.040 107 T CA -0.766 61.311 62.100 -0.039 0.000 1.010 107 T CB 0.765 69.631 68.868 -0.003 0.000 1.177 107 T HN 0.428 nan 8.240 nan 0.000 0.546 108 F N 1.813 121.755 119.950 -0.013 0.000 2.102 108 F HA -0.098 4.430 4.527 0.001 0.000 0.298 108 F C 2.613 178.467 175.800 0.090 0.000 1.105 108 F CA 1.663 59.694 58.000 0.051 0.000 1.239 108 F CB -0.448 38.572 39.000 0.032 0.000 0.991 108 F HN 0.513 nan 8.300 nan 0.000 0.474 109 Q N 0.312 120.172 119.800 0.100 0.000 2.096 109 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 109 Q C 1.866 177.836 176.000 -0.050 0.000 0.982 109 Q CA 1.785 57.589 55.803 0.001 0.000 0.850 109 Q CB -1.141 27.632 28.738 0.057 0.000 0.901 109 Q HN 0.457 nan 8.270 nan 0.000 0.422 110 D N 0.635 120.988 120.400 -0.079 0.000 2.133 110 D HA -0.139 4.502 4.640 0.001 0.000 0.195 110 D C 2.066 178.310 176.300 -0.093 0.000 0.997 110 D CA 1.143 55.059 54.000 -0.139 0.000 0.840 110 D CB -0.268 40.343 40.800 -0.315 0.000 0.947 110 D HN 0.262 nan 8.370 nan 0.000 0.452 111 C N -0.079 119.172 119.300 -0.082 0.000 2.413 111 C HA -0.190 4.271 4.460 0.001 0.000 0.276 111 C C 2.286 177.212 174.990 -0.105 0.000 1.236 111 C CA 0.318 59.336 59.018 0.000 0.000 1.735 111 C CB -1.408 26.291 27.740 -0.070 0.000 2.031 111 C HN 0.373 nan 8.230 nan 0.000 0.474 112 Y N 1.618 121.776 120.300 -0.236 0.000 2.519 112 Y HA -0.014 4.536 4.550 0.001 0.000 0.311 112 Y C 2.403 178.246 175.900 -0.094 0.000 1.207 112 Y CA 0.859 58.852 58.100 -0.178 0.000 1.289 112 Y CB -0.467 37.852 38.460 -0.237 0.000 1.059 112 Y HN 0.473 nan 8.280 nan 0.000 0.507 113 S N -1.961 113.759 115.700 0.035 0.000 2.548 113 S HA 0.200 4.670 4.470 0.001 0.000 0.215 113 S C 1.919 176.528 174.600 0.015 0.000 0.976 113 S CA 0.352 58.569 58.200 0.029 0.000 0.908 113 S CB -0.242 62.970 63.200 0.021 0.000 0.781 113 S HN 0.530 nan 8.310 nan 0.000 0.519 114 G N 1.755 110.548 108.800 -0.012 0.000 2.168 114 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 114 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 114 G C 0.282 175.172 174.900 -0.017 0.000 0.997 114 G CA 0.670 45.746 45.100 -0.039 0.000 0.708 114 G HN 0.612 nan 8.290 nan 0.000 0.520 115 K N -0.916 119.510 120.400 0.044 0.000 2.758 115 K HA 0.438 4.758 4.320 0.001 0.000 0.208 115 K C -0.736 175.971 176.600 0.179 0.000 1.091 115 K CA -0.491 55.844 56.287 0.080 0.000 1.059 115 K CB 0.803 33.350 32.500 0.077 0.000 0.801 115 K HN 0.226 nan 8.250 nan 0.000 0.470 116 F N 1.077 120.998 119.950 -0.049 0.000 2.579 116 F HA 0.278 4.805 4.527 0.001 0.000 0.325 116 F C -0.115 175.656 175.800 -0.049 0.000 1.162 116 F CA -1.506 56.471 58.000 -0.038 0.000 0.946 116 F CB 0.707 39.673 39.000 -0.057 0.000 1.211 116 F HN 0.090 nan 8.300 nan 0.000 0.447 117 L N 3.328 124.335 121.223 -0.359 0.000 3.634 117 L HA -0.255 4.086 4.340 0.001 0.000 0.423 117 L C 0.142 176.957 176.870 -0.092 0.000 1.253 117 L CA 0.699 55.338 54.840 -0.335 0.000 0.885 117 L CB -1.754 39.806 42.059 -0.830 0.000 1.789 117 L HN 0.617 nan 8.230 nan 0.000 0.904 118 S N -0.612 115.058 115.700 -0.049 0.000 2.646 118 S HA 0.565 5.036 4.470 0.001 0.000 0.276 118 S C 0.848 175.358 174.600 -0.151 0.000 1.222 118 S CA 0.028 58.084 58.200 -0.239 0.000 1.014 118 S CB 0.561 63.458 63.200 -0.506 0.000 0.991 118 S HN 0.544 nan 8.310 nan 0.000 0.533 119 H N -0.038 119.100 119.070 0.113 0.000 3.022 119 H HA -0.139 4.417 4.556 0.001 0.000 0.258 119 H C 0.131 175.527 175.328 0.114 0.000 1.212 119 H CA 0.927 57.034 56.048 0.097 0.000 1.126 119 H CB -1.774 28.028 29.762 0.067 0.000 1.267 119 H HN 0.712 nan 8.280 nan 0.000 0.345 120 W N 2.053 123.368 121.300 0.027 0.000 2.678 120 W HA 0.001 4.661 4.660 0.001 0.000 0.256 120 W C 1.434 177.972 176.519 0.032 0.000 1.280 120 W CA 1.475 58.826 57.345 0.009 0.000 1.345 120 W CB 0.416 29.844 29.460 -0.054 0.000 1.118 120 W HN 0.337 nan 8.180 nan 0.000 0.629 121 D N -3.239 117.304 120.400 0.239 0.000 2.501 121 D HA -0.030 4.610 4.640 0.001 0.000 0.226 121 D C 1.293 177.694 176.300 0.168 0.000 1.198 121 D CA -0.087 54.016 54.000 0.172 0.000 0.830 121 D CB -1.555 39.320 40.800 0.124 0.000 1.014 121 D HN 0.300 nan 8.370 nan 0.000 0.496 122 H N 0.363 119.467 119.070 0.056 0.000 2.421 122 H HA -0.005 4.552 4.556 0.001 0.000 0.298 122 H C 1.911 177.251 175.328 0.021 0.000 1.087 122 H CA 0.841 56.912 56.048 0.038 0.000 1.330 122 H CB 0.253 30.027 29.762 0.020 0.000 1.388 122 H HN 0.204 nan 8.280 nan 0.000 0.526 123 I N 1.106 121.769 120.570 0.155 0.000 2.454 123 I HA -0.228 3.942 4.170 0.001 0.000 0.254 123 I C 2.087 178.260 176.117 0.094 0.000 1.156 123 I CA 1.741 63.084 61.300 0.072 0.000 1.433 123 I CB -0.129 37.885 38.000 0.023 0.000 1.082 123 I HN 0.464 nan 8.210 nan 0.000 0.432 124 T N -2.528 112.088 114.554 0.104 0.000 3.118 124 T HA -0.007 4.343 4.350 0.001 0.000 0.260 124 T C 1.706 176.456 174.700 0.083 0.000 1.139 124 T CA 0.353 62.502 62.100 0.081 0.000 1.085 124 T CB -0.315 68.594 68.868 0.068 0.000 0.934 124 T HN 0.415 nan 8.240 nan 0.000 0.518 125 R N 0.116 120.685 120.500 0.115 0.000 2.312 125 R HA 0.306 4.647 4.340 0.001 0.000 0.205 125 R C 0.066 176.432 176.300 0.110 0.000 0.904 125 R CA -0.261 55.900 56.100 0.101 0.000 1.052 125 R CB 0.212 30.562 30.300 0.083 0.000 1.014 125 R HN 0.368 nan 8.270 nan 0.000 0.503 126 I N 2.301 122.941 120.570 0.118 0.000 2.598 126 I HA -0.052 4.119 4.170 0.001 0.000 0.284 126 I C 1.321 177.476 176.117 0.063 0.000 1.140 126 I CA 0.611 61.965 61.300 0.089 0.000 1.420 126 I CB 0.882 38.920 38.000 0.064 0.000 1.387 126 I HN 0.046 nan 8.210 nan 0.000 0.553 127 K N 4.475 124.909 120.400 0.056 0.000 2.228 127 K HA 0.004 4.324 4.320 0.001 0.000 0.202 127 K C 0.474 177.093 176.600 0.031 0.000 1.051 127 K CA 0.653 56.965 56.287 0.042 0.000 0.960 127 K CB 0.191 32.714 32.500 0.039 0.000 0.743 127 K HN 0.479 nan 8.250 nan 0.000 0.458 128 K N 1.503 121.922 120.400 0.031 0.000 2.202 128 K HA 0.153 4.473 4.320 0.001 0.000 0.264 128 K C -2.589 174.016 176.600 0.009 0.000 1.010 128 K CA -1.985 54.312 56.287 0.016 0.000 0.940 128 K CB 0.487 32.997 32.500 0.017 0.000 0.983 128 K HN -0.210 nan 8.250 nan 0.000 0.475 129 P HA 0.007 nan 4.420 nan 0.000 0.268 129 P C -1.108 176.178 177.300 -0.023 0.000 1.205 129 P CA -0.148 62.943 63.100 -0.014 0.000 0.771 129 P CB 0.606 32.290 31.700 -0.027 0.000 0.858 130 V N 4.682 124.584 119.914 -0.019 0.000 2.525 130 V HA 0.335 4.455 4.120 0.001 0.000 0.299 130 V C -0.070 176.002 176.094 -0.037 0.000 1.034 130 V CA -0.469 61.819 62.300 -0.020 0.000 0.863 130 V CB 1.514 33.342 31.823 0.008 0.000 0.999 130 V HN 0.313 nan 8.190 nan 0.000 0.423 131 I N 3.868 124.398 120.570 -0.066 0.000 2.359 131 I HA 0.716 4.887 4.170 0.001 0.000 0.294 131 I C 0.570 176.657 176.117 -0.050 0.000 0.987 131 I CA -0.225 61.009 61.300 -0.112 0.000 1.225 131 I CB 1.827 39.692 38.000 -0.224 0.000 1.366 131 I HN 0.709 nan 8.210 nan 0.000 0.466 132 A N 5.180 127.979 122.820 -0.035 0.000 2.260 132 A HA 0.839 5.159 4.320 0.001 0.000 0.314 132 A C -0.120 177.467 177.584 0.004 0.000 1.257 132 A CA -0.544 51.505 52.037 0.020 0.000 0.871 132 A CB 0.515 19.495 19.000 -0.033 0.000 1.166 132 A HN 0.793 nan 8.150 nan 0.000 0.522 133 A N 3.168 126.038 122.820 0.084 0.000 2.341 133 A HA 0.562 4.883 4.320 0.001 0.000 0.326 133 A C -0.412 177.229 177.584 0.095 0.000 1.402 133 A CA -0.336 51.774 52.037 0.121 0.000 0.957 133 A CB 0.042 19.123 19.000 0.136 0.000 1.151 133 A HN 0.847 nan 8.150 nan 0.000 0.533 134 V N 4.458 124.361 119.914 -0.019 0.000 2.348 134 V HA 0.251 4.372 4.120 0.001 0.000 0.270 134 V C -0.152 175.931 176.094 -0.019 0.000 1.037 134 V CA -0.622 61.589 62.300 -0.148 0.000 0.872 134 V CB 0.780 32.383 31.823 -0.366 0.000 1.002 134 V HN 0.829 nan 8.190 nan 0.000 0.464 135 N N 3.233 121.962 118.700 0.049 0.000 2.361 135 N HA 0.662 5.402 4.740 0.001 0.000 0.302 135 N C 0.511 176.002 175.510 -0.032 0.000 1.074 135 N CA 0.915 53.974 53.050 0.015 0.000 0.850 135 N CB 2.179 40.696 38.487 0.050 0.000 1.228 135 N HN 0.908 nan 8.380 nan 0.000 0.491 136 G N 1.253 109.980 108.800 -0.121 0.000 2.564 136 G HA2 -0.319 3.642 3.960 0.001 0.000 0.273 136 G HA3 -0.319 3.642 3.960 0.001 0.000 0.273 136 G C -0.704 174.055 174.900 -0.236 0.000 1.242 136 G CA -0.072 44.889 45.100 -0.232 0.000 0.951 136 G HN 0.513 nan 8.290 nan 0.000 0.564 137 Y N 1.072 121.336 120.300 -0.059 0.000 2.620 137 Y HA 0.385 4.935 4.550 0.001 0.000 0.330 137 Y C 1.119 176.988 175.900 -0.051 0.000 1.186 137 Y CA 0.551 58.609 58.100 -0.071 0.000 1.467 137 Y CB 0.772 39.221 38.460 -0.019 0.000 1.262 137 Y HN 1.188 nan 8.280 nan 0.000 0.550 138 A N 6.025 128.870 122.820 0.042 0.000 2.984 138 A HA 0.633 4.953 4.320 0.001 0.000 0.320 138 A C -1.174 176.458 177.584 0.080 0.000 1.142 138 A CA -0.577 51.482 52.037 0.036 0.000 0.772 138 A CB -0.267 18.525 19.000 -0.345 0.000 1.195 138 A HN 0.699 nan 8.150 nan 0.000 0.459 139 L N 1.288 122.584 121.223 0.122 0.000 2.342 139 L HA 0.799 5.140 4.340 0.001 0.000 0.271 139 L C 1.382 178.306 176.870 0.091 0.000 1.008 139 L CA -0.216 54.676 54.840 0.088 0.000 0.818 139 L CB 1.594 43.665 42.059 0.020 0.000 1.296 139 L HN 0.937 nan 8.230 nan 0.000 0.427 140 G N 1.702 110.542 108.800 0.067 0.000 2.685 140 G HA2 -0.368 3.592 3.960 0.001 0.000 0.329 140 G HA3 -0.368 3.592 3.960 0.001 0.000 0.329 140 G C 0.958 175.902 174.900 0.073 0.000 1.271 140 G CA 0.589 45.712 45.100 0.038 0.000 1.003 140 G HN 1.045 nan 8.290 nan 0.000 0.549 141 G N 0.420 109.254 108.800 0.057 0.000 2.499 141 G HA2 0.158 4.119 3.960 0.001 0.000 0.221 141 G HA3 0.158 4.119 3.960 0.001 0.000 0.221 141 G C 1.773 176.900 174.900 0.378 0.000 1.109 141 G CA 1.943 47.147 45.100 0.173 0.000 0.749 141 G HN 1.675 nan 8.290 nan 0.000 0.568 142 G N -0.247 108.723 108.800 0.284 0.000 2.394 142 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 142 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 142 G C 1.925 177.053 174.900 0.380 0.000 1.165 142 G CA 1.222 46.529 45.100 0.345 0.000 0.784 142 G HN 0.476 nan 8.290 nan 0.000 0.535 143 C N 0.599 120.058 119.300 0.265 0.000 2.446 143 C HA 0.053 4.513 4.460 0.001 0.000 0.277 143 C C 2.766 177.887 174.990 0.218 0.000 1.275 143 C CA 1.452 60.625 59.018 0.257 0.000 1.727 143 C CB -0.848 27.031 27.740 0.232 0.000 2.010 143 C HN 0.601 nan 8.230 nan 0.000 0.486 144 E N -0.030 120.289 120.200 0.198 0.000 2.150 144 E HA -0.197 4.153 4.350 0.001 0.000 0.193 144 E C 1.900 178.634 176.600 0.224 0.000 0.985 144 E CA 1.095 57.597 56.400 0.169 0.000 0.814 144 E CB -0.242 29.534 29.700 0.128 0.000 0.752 144 E HN 0.584 nan 8.360 nan 0.000 0.466 145 L N 0.768 122.182 121.223 0.318 0.000 2.056 145 L HA -0.067 4.274 4.340 0.001 0.000 0.207 145 L C 2.157 179.178 176.870 0.250 0.000 1.078 145 L CA 1.785 56.800 54.840 0.292 0.000 0.749 145 L CB -0.520 41.714 42.059 0.291 0.000 0.901 145 L HN 0.026 nan 8.230 nan 0.000 0.433 146 A N -0.732 122.241 122.820 0.255 0.000 1.902 146 A HA -0.217 4.103 4.320 0.001 0.000 0.217 146 A C 2.252 179.873 177.584 0.062 0.000 1.181 146 A CA 2.037 54.128 52.037 0.091 0.000 0.623 146 A CB -0.569 18.398 19.000 -0.056 0.000 0.818 146 A HN 0.513 nan 8.150 nan 0.000 0.443 147 M N -1.242 118.398 119.600 0.067 0.000 2.460 147 M HA -0.014 4.466 4.480 0.001 0.000 0.263 147 M C 2.066 178.369 176.300 0.006 0.000 1.071 147 M CA 1.032 56.338 55.300 0.010 0.000 1.096 147 M CB -0.300 32.295 32.600 -0.008 0.000 1.408 147 M HN 0.409 nan 8.290 nan 0.000 0.463 148 M N -0.908 118.722 119.600 0.050 0.000 2.419 148 M HA -0.049 4.431 4.480 0.001 0.000 0.264 148 M C 0.807 177.130 176.300 0.038 0.000 1.082 148 M CA 0.203 55.530 55.300 0.046 0.000 1.119 148 M CB -0.144 32.507 32.600 0.084 0.000 1.398 148 M HN 0.261 nan 8.290 nan 0.000 0.453 149 C N 1.282 120.607 119.300 0.043 0.000 2.649 149 C HA -0.002 4.459 4.460 0.001 0.000 0.377 149 C C 1.744 176.742 174.990 0.014 0.000 1.321 149 C CA -0.807 58.229 59.018 0.031 0.000 2.368 149 C CB 0.316 28.076 27.740 0.034 0.000 2.597 149 C HN 0.503 nan 8.230 nan 0.000 0.678 150 D N 0.160 120.565 120.400 0.008 0.000 2.162 150 D HA 0.110 4.751 4.640 0.001 0.000 0.203 150 D C 0.322 176.624 176.300 0.003 0.000 0.967 150 D CA 1.439 55.446 54.000 0.012 0.000 0.840 150 D CB 0.218 41.024 40.800 0.010 0.000 0.972 150 D HN 0.493 nan 8.370 nan 0.000 0.482 151 I N 0.597 121.152 120.570 -0.025 0.000 2.730 151 I HA 0.343 4.514 4.170 0.001 0.000 0.298 151 I C -0.740 175.353 176.117 -0.040 0.000 1.089 151 I CA -0.749 60.531 61.300 -0.033 0.000 1.041 151 I CB 3.022 40.966 38.000 -0.094 0.000 1.235 151 I HN -0.324 nan 8.210 nan 0.000 0.423 152 I N 4.803 125.391 120.570 0.030 0.000 2.466 152 I HA 0.378 4.548 4.170 0.001 0.000 0.289 152 I C -1.414 174.878 176.117 0.291 0.000 1.026 152 I CA -0.754 60.589 61.300 0.072 0.000 1.078 152 I CB 1.834 39.847 38.000 0.022 0.000 1.249 152 I HN 0.325 nan 8.210 nan 0.000 0.429 153 Y N 4.091 124.428 120.300 0.060 0.000 2.364 153 Y HA 0.725 5.276 4.550 0.001 0.000 0.340 153 Y C 0.238 176.210 175.900 0.120 0.000 0.975 153 Y CA -1.520 56.652 58.100 0.121 0.000 1.089 153 Y CB 2.107 40.691 38.460 0.206 0.000 1.192 153 Y HN 0.566 nan 8.280 nan 0.000 0.454 154 A N 1.914 124.876 122.820 0.237 0.000 2.355 154 A HA 0.806 5.126 4.320 0.001 0.000 0.324 154 A C 0.201 177.866 177.584 0.136 0.000 1.117 154 A CA -0.321 51.835 52.037 0.199 0.000 0.785 154 A CB 0.818 19.985 19.000 0.279 0.000 1.254 154 A HN 0.839 nan 8.150 nan 0.000 0.453 155 G N -0.330 108.531 108.800 0.102 0.000 2.507 155 G HA2 0.427 4.388 3.960 0.001 0.000 0.271 155 G HA3 0.427 4.388 3.960 0.001 0.000 0.271 155 G C 0.323 175.246 174.900 0.039 0.000 1.189 155 G CA -0.267 44.881 45.100 0.079 0.000 0.859 155 G HN 0.830 nan 8.290 nan 0.000 0.542 156 E N 0.175 120.392 120.200 0.027 0.000 2.219 156 E HA -0.148 4.202 4.350 0.001 0.000 0.198 156 E C 1.387 177.983 176.600 -0.007 0.000 0.998 156 E CA 0.935 57.338 56.400 0.005 0.000 0.818 156 E CB 0.092 29.793 29.700 0.002 0.000 0.741 156 E HN 0.428 nan 8.360 nan 0.000 0.477 157 K N 0.092 120.477 120.400 -0.024 0.000 2.399 157 K HA 0.255 4.575 4.320 0.001 0.000 0.204 157 K C 0.067 176.604 176.600 -0.104 0.000 1.023 157 K CA -0.274 55.977 56.287 -0.060 0.000 1.127 157 K CB 1.037 33.492 32.500 -0.076 0.000 0.856 157 K HN -0.024 nan 8.250 nan 0.000 0.514 158 A N 1.535 124.307 122.820 -0.080 0.000 2.425 158 A HA 0.131 4.452 4.320 0.001 0.000 0.242 158 A C -0.235 177.247 177.584 -0.170 0.000 1.077 158 A CA 0.339 52.273 52.037 -0.171 0.000 0.781 158 A CB 0.374 19.283 19.000 -0.152 0.000 1.020 158 A HN 0.269 nan 8.150 nan 0.000 0.494 159 Q N -0.174 119.437 119.800 -0.315 0.000 2.289 159 Q HA 0.528 4.869 4.340 0.001 0.000 0.270 159 Q C -1.895 173.938 176.000 -0.278 0.000 1.038 159 Q CA -0.197 55.525 55.803 -0.136 0.000 0.812 159 Q CB 2.069 30.800 28.738 -0.011 0.000 1.300 159 Q HN 0.658 nan 8.270 nan 0.000 0.427 160 F N 0.147 120.131 119.950 0.058 0.000 2.492 160 F HA 0.895 5.423 4.527 0.001 0.000 0.327 160 F C 0.797 176.631 175.800 0.057 0.000 1.079 160 F CA -0.524 57.508 58.000 0.053 0.000 0.967 160 F CB 2.353 41.362 39.000 0.015 0.000 1.169 160 F HN 0.560 nan 8.300 nan 0.000 0.472 161 G N 0.976 109.908 108.800 0.220 0.000 2.547 161 G HA2 0.470 4.431 3.960 0.001 0.000 0.291 161 G HA3 0.470 4.431 3.960 0.001 0.000 0.291 161 G C -2.159 172.799 174.900 0.098 0.000 1.471 161 G CA -0.804 44.377 45.100 0.135 0.000 0.798 161 G HN 0.306 nan 8.290 nan 0.000 0.504 162 Q N 0.859 120.697 119.800 0.062 0.000 2.798 162 Q HA 0.266 4.606 4.340 0.001 0.000 0.250 162 Q C -2.183 173.828 176.000 0.018 0.000 1.006 162 Q CA -1.563 54.262 55.803 0.036 0.000 0.759 162 Q CB 2.737 31.491 28.738 0.027 0.000 1.201 162 Q HN 0.480 nan 8.270 nan 0.000 0.486 163 P HA 0.033 nan 4.420 nan 0.000 0.253 163 P C 0.373 177.668 177.300 -0.009 0.000 1.260 163 P CA 0.216 63.315 63.100 -0.001 0.000 0.800 163 P CB 0.682 32.376 31.700 -0.011 0.000 1.162 164 E N 0.442 120.634 120.200 -0.012 0.000 2.114 164 E HA -0.201 4.150 4.350 0.001 0.000 0.199 164 E C 1.752 178.345 176.600 -0.011 0.000 1.008 164 E CA 1.025 57.414 56.400 -0.019 0.000 0.810 164 E CB -1.064 28.617 29.700 -0.030 0.000 0.739 164 E HN 0.187 nan 8.360 nan 0.000 0.456 165 I N 0.298 120.864 120.570 -0.007 0.000 2.335 165 I HA -0.228 3.942 4.170 0.001 0.000 0.251 165 I C 1.605 177.721 176.117 -0.002 0.000 1.129 165 I CA 1.269 62.567 61.300 -0.003 0.000 1.402 165 I CB -0.010 37.989 38.000 -0.000 0.000 1.069 165 I HN 0.109 nan 8.210 nan 0.000 0.424 166 L N -0.732 120.489 121.223 -0.004 0.000 2.376 166 L HA -0.095 4.245 4.340 0.001 0.000 0.219 166 L C 1.788 178.655 176.870 -0.004 0.000 1.133 166 L CA 0.687 55.525 54.840 -0.004 0.000 0.816 166 L CB -0.446 41.609 42.059 -0.007 0.000 0.933 166 L HN 0.222 nan 8.230 nan 0.000 0.449 167 L N -0.440 120.780 121.223 -0.005 0.000 2.628 167 L HA 0.277 4.617 4.340 0.001 0.000 0.229 167 L C 1.223 178.095 176.870 0.003 0.000 1.137 167 L CA 0.245 55.084 54.840 -0.002 0.000 0.909 167 L CB -0.139 41.918 42.059 -0.004 0.000 1.137 167 L HN 0.372 nan 8.230 nan 0.000 0.470 168 G N 0.497 109.299 108.800 0.003 0.000 2.160 168 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 168 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 168 G C 0.148 175.054 174.900 0.010 0.000 1.022 168 G CA 0.549 45.653 45.100 0.006 0.000 0.741 168 G HN 0.346 nan 8.290 nan 0.000 0.508 169 T N -0.985 113.572 114.554 0.005 0.000 2.696 169 T HA 0.781 5.131 4.350 0.001 0.000 0.291 169 T C -0.261 174.436 174.700 -0.006 0.000 1.095 169 T CA -0.013 62.090 62.100 0.005 0.000 1.026 169 T CB 1.481 70.352 68.868 0.005 0.000 1.390 169 T HN 1.299 nan 8.240 nan 0.000 0.513 170 I N -0.773 119.789 120.570 -0.013 0.000 3.002 170 I HA 0.791 4.961 4.170 0.001 0.000 0.310 170 I C -2.884 173.206 176.117 -0.045 0.000 1.087 170 I CA -3.164 58.123 61.300 -0.021 0.000 1.017 170 I CB 1.959 39.951 38.000 -0.014 0.000 1.226 170 I HN 0.347 nan 8.210 nan 0.000 0.443 171 P HA 0.188 nan 4.420 nan 0.000 0.264 171 P C 0.231 177.474 177.300 -0.095 0.000 1.193 171 P CA 0.104 63.161 63.100 -0.071 0.000 0.763 171 P CB 0.695 32.367 31.700 -0.046 0.000 0.810 172 G N 1.689 110.397 108.800 -0.155 0.000 3.839 172 G HA2 0.390 4.350 3.960 0.001 0.000 0.286 172 G HA3 0.390 4.350 3.960 0.001 0.000 0.286 172 G C 0.399 175.169 174.900 -0.215 0.000 1.005 172 G CA 0.121 45.114 45.100 -0.178 0.000 0.824 172 G HN 0.585 nan 8.290 nan 0.000 0.489 173 A N -0.376 122.332 122.820 -0.187 0.000 2.663 173 A HA 0.602 4.922 4.320 0.001 0.000 0.273 173 A C 1.289 178.846 177.584 -0.046 0.000 0.932 173 A CA 0.613 52.566 52.037 -0.139 0.000 1.055 173 A CB -0.297 18.572 19.000 -0.218 0.000 1.206 173 A HN 1.455 nan 8.150 nan 0.000 0.485 174 G N -1.311 107.457 108.800 -0.053 0.000 2.176 174 G HA2 -0.136 3.824 3.960 0.001 0.000 0.232 174 G HA3 -0.136 3.824 3.960 0.001 0.000 0.232 174 G C 1.320 176.198 174.900 -0.036 0.000 0.986 174 G CA 0.532 45.609 45.100 -0.038 0.000 0.643 174 G HN 1.470 nan 8.290 nan 0.000 0.522 175 G N 0.308 109.088 108.800 -0.033 0.000 2.470 175 G HA2 0.096 4.057 3.960 0.001 0.000 0.220 175 G HA3 0.096 4.057 3.960 0.001 0.000 0.220 175 G C 1.706 176.591 174.900 -0.024 0.000 1.121 175 G CA 2.383 47.471 45.100 -0.021 0.000 0.766 175 G HN 1.528 nan 8.290 nan 0.000 0.553 176 T N -3.642 110.894 114.554 -0.030 0.000 3.060 176 T HA 0.207 4.558 4.350 0.001 0.000 0.249 176 T C 1.938 176.620 174.700 -0.029 0.000 1.079 176 T CA 0.393 62.479 62.100 -0.025 0.000 1.013 176 T CB 0.331 69.186 68.868 -0.020 0.000 0.975 176 T HN 0.150 nan 8.240 nan 0.000 0.518 177 Q N 1.317 121.092 119.800 -0.041 0.000 2.389 177 Q HA 0.326 4.667 4.340 0.001 0.000 0.201 177 Q C 2.495 178.443 176.000 -0.087 0.000 0.956 177 Q CA 0.554 56.325 55.803 -0.052 0.000 0.871 177 Q CB -0.113 28.595 28.738 -0.051 0.000 0.990 177 Q HN 0.455 nan 8.270 nan 0.000 0.554 178 R N 0.626 121.061 120.500 -0.109 0.000 2.092 178 R HA -0.053 4.288 4.340 0.001 0.000 0.231 178 R C 2.340 178.564 176.300 -0.127 0.000 1.119 178 R CA 0.751 56.751 56.100 -0.167 0.000 0.970 178 R CB -0.333 29.874 30.300 -0.155 0.000 0.864 178 R HN 0.075 nan 8.270 nan 0.000 0.440 179 L N 0.847 122.022 121.223 -0.079 0.000 1.994 179 L HA -0.146 4.195 4.340 0.001 0.000 0.208 179 L C 1.905 178.743 176.870 -0.054 0.000 1.071 179 L CA 2.013 56.816 54.840 -0.062 0.000 0.745 179 L CB -0.770 41.268 42.059 -0.035 0.000 0.892 179 L HN 0.058 nan 8.230 nan 0.000 0.431 180 T N -0.391 114.137 114.554 -0.042 0.000 2.746 180 T HA -0.192 4.159 4.350 0.001 0.000 0.267 180 T C 1.968 176.657 174.700 -0.019 0.000 1.039 180 T CA 1.699 63.784 62.100 -0.026 0.000 1.142 180 T CB -0.290 68.567 68.868 -0.017 0.000 0.866 180 T HN 0.352 nan 8.240 nan 0.000 0.444 181 R N 0.587 121.068 120.500 -0.031 0.000 2.189 181 R HA 0.162 4.503 4.340 0.001 0.000 0.223 181 R C 2.511 178.825 176.300 0.023 0.000 1.092 181 R CA 0.952 57.057 56.100 0.007 0.000 0.989 181 R CB -0.165 30.122 30.300 -0.022 0.000 0.876 181 R HN 0.375 nan 8.270 nan 0.000 0.457 182 A N -0.144 122.659 122.820 -0.027 0.000 1.942 182 A HA 0.053 4.374 4.320 0.001 0.000 0.209 182 A C 1.984 179.553 177.584 -0.024 0.000 1.214 182 A CA 0.345 52.370 52.037 -0.020 0.000 0.686 182 A CB 0.186 19.148 19.000 -0.064 0.000 0.871 182 A HN 0.087 nan 8.150 nan 0.000 0.460 183 V N -0.715 119.177 119.914 -0.037 0.000 3.174 183 V HA 0.379 4.499 4.120 0.001 0.000 0.254 183 V C 1.171 177.254 176.094 -0.020 0.000 1.120 183 V CA 1.109 63.388 62.300 -0.036 0.000 1.114 183 V CB -0.560 31.235 31.823 -0.048 0.000 0.756 183 V HN 1.159 nan 8.190 nan 0.000 0.467 184 G N 0.090 108.884 108.800 -0.011 0.000 2.663 184 G HA2 -0.184 3.776 3.960 0.001 0.000 0.686 184 G HA3 -0.184 3.776 3.960 0.001 0.000 0.686 184 G C 0.259 175.156 174.900 -0.005 0.000 1.246 184 G CA 0.153 45.250 45.100 -0.004 0.000 0.795 184 G HN 0.164 nan 8.290 nan 0.000 0.627 185 K N 0.103 120.502 120.400 -0.002 0.000 2.009 185 K HA -0.091 4.229 4.320 0.001 0.000 0.210 185 K C 2.815 179.414 176.600 -0.002 0.000 1.049 185 K CA 2.353 58.639 56.287 -0.002 0.000 0.929 185 K CB -0.392 32.108 32.500 0.001 0.000 0.714 185 K HN 0.576 nan 8.250 nan 0.000 0.440 186 S N 0.591 116.289 115.700 -0.002 0.000 2.359 186 S HA -0.179 4.291 4.470 0.001 0.000 0.223 186 S C 1.897 176.496 174.600 -0.002 0.000 1.039 186 S CA 1.528 59.727 58.200 -0.002 0.000 1.042 186 S CB -0.366 62.832 63.200 -0.002 0.000 0.915 186 S HN 0.367 nan 8.310 nan 0.000 0.439 187 L N 1.515 122.736 121.223 -0.004 0.000 2.093 187 L HA 0.172 4.513 4.340 0.001 0.000 0.208 187 L C 2.428 179.296 176.870 -0.003 0.000 1.085 187 L CA 1.945 56.783 54.840 -0.004 0.000 0.755 187 L CB -1.169 40.884 42.059 -0.010 0.000 0.904 187 L HN 0.333 nan 8.230 nan 0.000 0.435 188 A N -0.909 121.907 122.820 -0.006 0.000 1.902 188 A HA -0.196 4.125 4.320 0.001 0.000 0.217 188 A C 2.222 179.806 177.584 -0.001 0.000 1.181 188 A CA 1.962 53.995 52.037 -0.006 0.000 0.623 188 A CB -0.493 18.500 19.000 -0.011 0.000 0.818 188 A HN 0.431 nan 8.150 nan 0.000 0.443 189 M N -0.748 118.852 119.600 -0.001 0.000 2.086 189 M HA -0.153 4.328 4.480 0.001 0.000 0.261 189 M C 2.101 178.403 176.300 0.003 0.000 1.067 189 M CA 1.920 57.221 55.300 0.001 0.000 1.116 189 M CB -1.221 31.379 32.600 0.001 0.000 1.348 189 M HN 0.693 nan 8.290 nan 0.000 0.407 190 E N 0.064 120.266 120.200 0.004 0.000 2.077 190 E HA -0.192 4.158 4.350 0.001 0.000 0.193 190 E C 2.052 178.658 176.600 0.011 0.000 0.989 190 E CA 1.271 57.676 56.400 0.007 0.000 0.800 190 E CB 0.045 29.750 29.700 0.008 0.000 0.746 190 E HN 0.432 nan 8.360 nan 0.000 0.452 191 M N -0.165 119.443 119.600 0.013 0.000 2.099 191 M HA -0.153 4.327 4.480 0.001 0.000 0.262 191 M C 2.296 178.607 176.300 0.017 0.000 1.067 191 M CA 1.083 56.395 55.300 0.020 0.000 1.124 191 M CB 0.054 32.669 32.600 0.025 0.000 1.353 191 M HN 0.070 nan 8.290 nan 0.000 0.410 192 V N 0.473 120.393 119.914 0.010 0.000 2.548 192 V HA -0.190 3.931 4.120 0.001 0.000 0.249 192 V C 2.088 178.185 176.094 0.004 0.000 1.055 192 V CA 1.347 63.651 62.300 0.006 0.000 1.065 192 V CB -0.520 31.303 31.823 0.000 0.000 0.681 192 V HN 0.468 nan 8.190 nan 0.000 0.462 193 L N 0.190 121.416 121.223 0.005 0.000 2.375 193 L HA -0.013 4.328 4.340 0.001 0.000 0.215 193 L C 2.502 179.375 176.870 0.005 0.000 1.108 193 L CA 1.561 56.404 54.840 0.004 0.000 0.830 193 L CB -0.620 41.442 42.059 0.004 0.000 0.959 193 L HN 0.556 nan 8.230 nan 0.000 0.457 194 T N -4.748 109.810 114.554 0.008 0.000 3.034 194 T HA 0.230 4.581 4.350 0.001 0.000 0.248 194 T C 1.548 176.254 174.700 0.011 0.000 1.040 194 T CA 0.691 62.796 62.100 0.009 0.000 1.107 194 T CB 0.755 69.630 68.868 0.011 0.000 0.932 194 T HN 0.339 nan 8.240 nan 0.000 0.474 195 G N 1.567 110.375 108.800 0.013 0.000 2.175 195 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 195 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 195 G C -0.361 174.553 174.900 0.023 0.000 0.982 195 G CA 0.013 45.122 45.100 0.015 0.000 0.641 195 G HN 0.607 nan 8.290 nan 0.000 0.527 196 D N 0.691 121.108 120.400 0.027 0.000 2.423 196 D HA 0.388 5.029 4.640 0.001 0.000 0.238 196 D C 1.223 177.555 176.300 0.053 0.000 1.142 196 D CA 0.255 54.277 54.000 0.036 0.000 0.884 196 D CB 0.493 41.312 40.800 0.032 0.000 1.199 196 D HN 0.447 nan 8.370 nan 0.000 0.438 197 R N 0.823 121.363 120.500 0.067 0.000 2.532 197 R HA 0.656 4.996 4.340 0.001 0.000 0.272 197 R C 0.185 176.542 176.300 0.096 0.000 1.032 197 R CA -0.789 55.368 56.100 0.096 0.000 1.089 197 R CB 1.067 31.436 30.300 0.116 0.000 1.098 197 R HN 0.487 nan 8.270 nan 0.000 0.526 198 I N -2.353 118.295 120.570 0.130 0.000 2.785 198 I HA 0.474 4.645 4.170 0.001 0.000 0.302 198 I C 0.196 176.406 176.117 0.154 0.000 1.069 198 I CA -0.986 60.383 61.300 0.116 0.000 1.045 198 I CB 2.225 40.282 38.000 0.095 0.000 1.236 198 I HN 0.608 nan 8.210 nan 0.000 0.429 199 S N 3.323 119.088 115.700 0.109 0.000 2.655 199 S HA 0.553 5.023 4.470 0.001 0.000 0.265 199 S C 1.215 175.909 174.600 0.157 0.000 1.240 199 S CA -0.084 58.180 58.200 0.107 0.000 0.986 199 S CB 1.481 64.712 63.200 0.053 0.000 0.985 199 S HN 0.990 nan 8.310 nan 0.000 0.562 200 A N 0.395 123.302 122.820 0.146 0.000 1.933 200 A HA -0.065 4.256 4.320 0.001 0.000 0.218 200 A C 2.243 179.859 177.584 0.053 0.000 1.175 200 A CA 1.625 53.763 52.037 0.169 0.000 0.628 200 A CB -1.193 17.879 19.000 0.120 0.000 0.814 200 A HN 0.801 nan 8.150 nan 0.000 0.444 201 Q N 0.451 120.264 119.800 0.022 0.000 2.050 201 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 201 Q C 1.630 177.619 176.000 -0.019 0.000 0.980 201 Q CA 1.880 57.675 55.803 -0.013 0.000 0.840 201 Q CB -0.314 28.417 28.738 -0.012 0.000 0.898 201 Q HN 0.643 nan 8.270 nan 0.000 0.424 202 D N -0.131 120.268 120.400 -0.001 0.000 2.117 202 D HA -0.135 4.505 4.640 0.001 0.000 0.197 202 D C 1.687 177.960 176.300 -0.045 0.000 0.987 202 D CA 1.433 55.426 54.000 -0.012 0.000 0.829 202 D CB -0.246 40.560 40.800 0.009 0.000 0.961 202 D HN 0.295 nan 8.370 nan 0.000 0.460 203 A N 1.021 123.804 122.820 -0.061 0.000 1.933 203 A HA -0.210 4.110 4.320 0.001 0.000 0.218 203 A C 2.107 179.594 177.584 -0.161 0.000 1.175 203 A CA 1.737 53.665 52.037 -0.181 0.000 0.628 203 A CB -0.433 18.343 19.000 -0.374 0.000 0.814 203 A HN 0.175 nan 8.150 nan 0.000 0.444 204 K N -0.706 119.629 120.400 -0.108 0.000 2.062 204 K HA -0.143 4.178 4.320 0.001 0.000 0.205 204 K C 2.279 178.831 176.600 -0.079 0.000 1.051 204 K CA 1.333 57.561 56.287 -0.099 0.000 0.941 204 K CB -0.199 32.243 32.500 -0.096 0.000 0.719 204 K HN 0.590 nan 8.250 nan 0.000 0.440 205 Q N -0.106 119.655 119.800 -0.065 0.000 2.124 205 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 205 Q C 1.694 177.665 176.000 -0.049 0.000 0.977 205 Q CA 1.538 57.311 55.803 -0.051 0.000 0.850 205 Q CB -0.092 28.623 28.738 -0.040 0.000 0.901 205 Q HN 0.440 nan 8.270 nan 0.000 0.429 206 A N -0.676 122.109 122.820 -0.059 0.000 2.167 206 A HA 0.182 4.502 4.320 0.001 0.000 0.214 206 A C 1.506 179.054 177.584 -0.059 0.000 1.151 206 A CA 1.112 53.116 52.037 -0.056 0.000 0.735 206 A CB -0.257 18.705 19.000 -0.063 0.000 0.802 206 A HN 0.618 nan 8.150 nan 0.000 0.467 207 G N -1.351 107.406 108.800 -0.071 0.000 2.157 207 G HA2 -0.233 3.727 3.960 0.001 0.000 0.239 207 G HA3 -0.233 3.727 3.960 0.001 0.000 0.239 207 G C 0.814 175.662 174.900 -0.085 0.000 0.982 207 G CA 0.377 45.441 45.100 -0.060 0.000 0.650 207 G HN 0.463 nan 8.290 nan 0.000 0.527 208 L N 0.084 121.220 121.223 -0.146 0.000 2.056 208 L HA 0.274 4.614 4.340 0.001 0.000 0.207 208 L C 1.585 178.322 176.870 -0.222 0.000 1.078 208 L CA 2.115 56.824 54.840 -0.218 0.000 0.749 208 L CB -0.031 41.812 42.059 -0.360 0.000 0.901 208 L HN 0.591 nan 8.230 nan 0.000 0.433 209 V N -4.280 115.510 119.914 -0.206 0.000 2.864 209 V HA 0.415 4.535 4.120 0.001 0.000 0.314 209 V C 0.696 176.761 176.094 -0.049 0.000 1.073 209 V CA -0.018 62.213 62.300 -0.114 0.000 0.956 209 V CB 1.689 33.440 31.823 -0.120 0.000 1.023 209 V HN 0.189 nan 8.190 nan 0.000 0.435 210 S N 0.939 116.657 115.700 0.031 0.000 2.511 210 S HA 0.438 4.909 4.470 0.001 0.000 0.214 210 S C 0.306 174.868 174.600 -0.063 0.000 0.997 210 S CA -0.120 58.093 58.200 0.021 0.000 0.908 210 S CB -0.196 63.062 63.200 0.096 0.000 0.803 210 S HN 0.814 nan 8.310 nan 0.000 0.504 211 K N 0.338 120.655 120.400 -0.139 0.000 2.542 211 K HA 0.587 4.907 4.320 0.001 0.000 0.259 211 K C -1.838 174.466 176.600 -0.493 0.000 0.932 211 K CA -0.309 55.696 56.287 -0.471 0.000 0.820 211 K CB 2.157 34.124 32.500 -0.887 0.000 1.345 211 K HN 0.127 nan 8.250 nan 0.000 0.432 212 I N 3.499 123.697 120.570 -0.619 0.000 2.433 212 I HA 0.515 4.686 4.170 0.001 0.000 0.292 212 I C -0.983 174.730 176.117 -0.674 0.000 1.001 212 I CA -0.723 60.324 61.300 -0.421 0.000 1.119 212 I CB 0.935 38.794 38.000 -0.235 0.000 1.289 212 I HN 0.400 nan 8.210 nan 0.000 0.438 213 F N 5.168 125.066 119.950 -0.086 0.000 2.629 213 F HA 0.538 5.065 4.527 0.001 0.000 0.316 213 F C -2.410 173.372 175.800 -0.031 0.000 1.081 213 F CA -2.459 55.500 58.000 -0.069 0.000 0.954 213 F CB 1.420 40.376 39.000 -0.073 0.000 1.337 213 F HN 0.159 nan 8.300 nan 0.000 0.474 214 P HA 0.063 nan 4.420 nan 0.000 0.269 214 P C 0.859 178.215 177.300 0.092 0.000 1.209 214 P CA 0.098 63.260 63.100 0.102 0.000 0.776 214 P CB 0.656 32.405 31.700 0.082 0.000 0.876 215 V N 2.666 122.614 119.914 0.055 0.000 2.317 215 V HA -0.276 3.845 4.120 0.001 0.000 0.251 215 V C 2.098 178.216 176.094 0.041 0.000 1.065 215 V CA 2.337 64.662 62.300 0.043 0.000 1.049 215 V CB -1.128 30.706 31.823 0.018 0.000 0.651 215 V HN 0.705 nan 8.190 nan 0.000 0.450 216 E N 0.831 121.050 120.200 0.032 0.000 2.435 216 E HA -0.110 4.240 4.350 0.001 0.000 0.195 216 E C 1.761 178.369 176.600 0.013 0.000 1.029 216 E CA 1.388 57.801 56.400 0.021 0.000 0.865 216 E CB -0.533 29.176 29.700 0.015 0.000 0.833 216 E HN 0.753 nan 8.360 nan 0.000 0.510 217 T N -1.905 112.658 114.554 0.015 0.000 3.054 217 T HA 0.167 4.517 4.350 0.001 0.000 0.255 217 T C 1.643 176.302 174.700 -0.069 0.000 1.035 217 T CA 0.021 62.102 62.100 -0.032 0.000 0.941 217 T CB -0.079 68.762 68.868 -0.045 0.000 1.026 217 T HN 0.037 nan 8.240 nan 0.000 0.533 218 L N 2.462 123.697 121.223 0.020 0.000 1.951 218 L HA -0.082 4.258 4.340 0.001 0.000 0.222 218 L C 2.430 179.323 176.870 0.039 0.000 1.078 218 L CA 1.909 56.791 54.840 0.071 0.000 0.778 218 L CB -1.050 41.092 42.059 0.138 0.000 0.893 218 L HN 0.169 nan 8.230 nan 0.000 0.436 219 V N -0.390 119.549 119.914 0.043 0.000 2.380 219 V HA -0.342 3.779 4.120 0.001 0.000 0.251 219 V C 2.611 178.699 176.094 -0.010 0.000 1.063 219 V CA 2.152 64.472 62.300 0.033 0.000 1.055 219 V CB -0.787 31.054 31.823 0.030 0.000 0.657 219 V HN 0.570 nan 8.190 nan 0.000 0.455 220 E N -0.416 119.757 120.200 -0.045 0.000 2.072 220 E HA -0.188 4.162 4.350 0.001 0.000 0.191 220 E C 2.359 178.890 176.600 -0.115 0.000 0.985 220 E CA 1.038 57.395 56.400 -0.071 0.000 0.801 220 E CB -0.014 29.641 29.700 -0.076 0.000 0.750 220 E HN 0.550 nan 8.360 nan 0.000 0.452 221 E N 0.054 120.119 120.200 -0.224 0.000 2.110 221 E HA -0.181 4.170 4.350 0.001 0.000 0.193 221 E C 1.961 178.554 176.600 -0.012 0.000 0.988 221 E CA 0.957 57.143 56.400 -0.356 0.000 0.804 221 E CB -0.214 28.746 29.700 -1.233 0.000 0.745 221 E HN 0.301 nan 8.360 nan 0.000 0.458 222 A N 1.337 124.204 122.820 0.078 0.000 1.902 222 A HA -0.141 4.180 4.320 0.001 0.000 0.217 222 A C 2.326 179.872 177.584 -0.063 0.000 1.181 222 A CA 1.057 53.104 52.037 0.017 0.000 0.623 222 A CB -0.641 18.365 19.000 0.009 0.000 0.818 222 A HN 0.162 nan 8.150 nan 0.000 0.443 223 I N -0.657 119.885 120.570 -0.046 0.000 2.226 223 I HA -0.319 3.852 4.170 0.001 0.000 0.245 223 I C 2.789 178.878 176.117 -0.047 0.000 1.100 223 I CA 1.534 62.800 61.300 -0.057 0.000 1.374 223 I CB -0.432 37.539 38.000 -0.049 0.000 1.057 223 I HN 0.452 nan 8.210 nan 0.000 0.413 224 Q N -0.455 119.324 119.800 -0.035 0.000 2.124 224 Q HA -0.258 4.082 4.340 0.001 0.000 0.202 224 Q C 2.519 178.521 176.000 0.003 0.000 0.977 224 Q CA 1.850 57.642 55.803 -0.018 0.000 0.850 224 Q CB -0.307 28.416 28.738 -0.024 0.000 0.901 224 Q HN 0.633 nan 8.270 nan 0.000 0.429 225 C N 0.045 119.357 119.300 0.020 0.000 2.453 225 C HA -0.050 4.410 4.460 0.001 0.000 0.277 225 C C 2.816 177.784 174.990 -0.038 0.000 1.262 225 C CA 1.003 60.033 59.018 0.020 0.000 1.718 225 C CB -0.992 26.740 27.740 -0.013 0.000 2.031 225 C HN 0.601 nan 8.230 nan 0.000 0.480 226 A N -0.207 122.568 122.820 -0.075 0.000 1.940 226 A HA -0.217 4.104 4.320 0.001 0.000 0.219 226 A C 2.088 179.640 177.584 -0.053 0.000 1.176 226 A CA 2.003 53.992 52.037 -0.080 0.000 0.631 226 A CB -0.795 18.144 19.000 -0.101 0.000 0.814 226 A HN 0.794 nan 8.150 nan 0.000 0.446 227 E N -0.187 119.989 120.200 -0.040 0.000 2.051 227 E HA -0.204 4.146 4.350 0.001 0.000 0.192 227 E C 2.044 178.639 176.600 -0.008 0.000 0.991 227 E CA 1.456 57.841 56.400 -0.025 0.000 0.799 227 E CB -0.100 29.588 29.700 -0.019 0.000 0.748 227 E HN 0.605 nan 8.360 nan 0.000 0.449 228 K N 0.218 120.619 120.400 0.002 0.000 2.063 228 K HA -0.170 4.150 4.320 0.001 0.000 0.208 228 K C 2.171 178.777 176.600 0.010 0.000 1.048 228 K CA 1.282 57.578 56.287 0.016 0.000 0.928 228 K CB -0.190 32.326 32.500 0.027 0.000 0.713 228 K HN 0.216 nan 8.250 nan 0.000 0.442 229 I N 1.031 121.597 120.570 -0.006 0.000 2.202 229 I HA -0.236 3.935 4.170 0.001 0.000 0.242 229 I C 2.537 178.645 176.117 -0.016 0.000 1.091 229 I CA 0.998 62.289 61.300 -0.016 0.000 1.368 229 I CB -0.476 37.506 38.000 -0.030 0.000 1.058 229 I HN 0.120 nan 8.210 nan 0.000 0.410 230 A N 1.026 123.836 122.820 -0.018 0.000 2.024 230 A HA -0.204 4.116 4.320 0.001 0.000 0.220 230 A C 1.951 179.543 177.584 0.014 0.000 1.164 230 A CA 1.742 53.771 52.037 -0.013 0.000 0.643 230 A CB -0.653 18.331 19.000 -0.026 0.000 0.806 230 A HN 0.446 nan 8.150 nan 0.000 0.451 231 N N 0.685 119.402 118.700 0.028 0.000 2.459 231 N HA -0.040 4.701 4.740 0.001 0.000 0.181 231 N C 0.061 175.645 175.510 0.123 0.000 1.046 231 N CA 0.374 53.465 53.050 0.069 0.000 0.904 231 N CB -0.244 38.282 38.487 0.066 0.000 0.964 231 N HN 0.498 nan 8.380 nan 0.000 0.444 232 N N 0.267 118.998 118.700 0.052 0.000 2.434 232 N HA -0.006 4.734 4.740 0.001 0.000 0.266 232 N C -0.036 175.412 175.510 -0.104 0.000 1.223 232 N CA -0.108 52.920 53.050 -0.037 0.000 0.972 232 N CB 0.737 39.154 38.487 -0.116 0.000 1.207 232 N HN -0.092 nan 8.380 nan 0.000 0.525 233 S N 0.092 115.550 115.700 -0.404 0.000 2.544 233 S HA -0.020 4.451 4.470 0.001 0.000 0.290 233 S C 1.207 175.722 174.600 -0.141 0.000 1.276 233 S CA -0.045 57.992 58.200 -0.272 0.000 1.075 233 S CB 0.184 63.088 63.200 -0.494 0.000 0.849 233 S HN 0.349 nan 8.310 nan 0.000 0.494 234 K N 4.191 124.561 120.400 -0.050 0.000 2.097 234 K HA -0.065 4.256 4.320 0.001 0.000 0.205 234 K C 1.829 178.411 176.600 -0.030 0.000 1.050 234 K CA 1.407 57.677 56.287 -0.028 0.000 0.938 234 K CB -0.204 32.299 32.500 0.006 0.000 0.718 234 K HN 0.759 nan 8.250 nan 0.000 0.442 235 I N 1.010 121.561 120.570 -0.031 0.000 2.353 235 I HA -0.215 3.955 4.170 0.001 0.000 0.248 235 I C 1.673 177.762 176.117 -0.046 0.000 1.119 235 I CA 0.901 62.189 61.300 -0.020 0.000 1.417 235 I CB 0.169 38.171 38.000 0.004 0.000 1.078 235 I HN 0.059 nan 8.210 nan 0.000 0.421 236 I N 0.129 120.641 120.570 -0.097 0.000 2.406 236 I HA -0.151 4.020 4.170 0.001 0.000 0.249 236 I C 2.608 178.676 176.117 -0.083 0.000 1.122 236 I CA 1.052 62.286 61.300 -0.110 0.000 1.431 236 I CB -1.180 36.699 38.000 -0.202 0.000 1.087 236 I HN 0.104 nan 8.210 nan 0.000 0.424 237 V N 1.589 121.450 119.914 -0.089 0.000 2.343 237 V HA -0.246 3.875 4.120 0.001 0.000 0.247 237 V C 2.842 178.919 176.094 -0.028 0.000 1.051 237 V CA 1.816 64.081 62.300 -0.059 0.000 1.036 237 V CB -0.963 30.827 31.823 -0.056 0.000 0.654 237 V HN 0.444 nan 8.190 nan 0.000 0.451 238 A N -0.855 121.953 122.820 -0.020 0.000 1.933 238 A HA -0.225 4.096 4.320 0.001 0.000 0.218 238 A C 2.227 179.814 177.584 0.004 0.000 1.175 238 A CA 2.116 54.152 52.037 -0.001 0.000 0.628 238 A CB -0.433 18.571 19.000 0.006 0.000 0.814 238 A HN 0.502 nan 8.150 nan 0.000 0.444 239 M N -0.769 118.830 119.600 -0.002 0.000 2.132 239 M HA -0.098 4.383 4.480 0.001 0.000 0.263 239 M C 2.558 178.863 176.300 0.009 0.000 1.065 239 M CA 1.288 56.592 55.300 0.007 0.000 1.122 239 M CB -0.378 32.227 32.600 0.007 0.000 1.365 239 M HN 0.481 nan 8.290 nan 0.000 0.411 240 A N 0.605 123.425 122.820 0.000 0.000 1.902 240 A HA -0.220 4.101 4.320 0.001 0.000 0.217 240 A C 2.129 179.717 177.584 0.006 0.000 1.181 240 A CA 2.054 54.092 52.037 0.002 0.000 0.623 240 A CB -0.679 18.315 19.000 -0.009 0.000 0.818 240 A HN 0.471 nan 8.150 nan 0.000 0.443 241 K N -0.188 120.217 120.400 0.008 0.000 2.057 241 K HA -0.180 4.141 4.320 0.001 0.000 0.207 241 K C 1.886 178.504 176.600 0.029 0.000 1.049 241 K CA 1.632 57.931 56.287 0.020 0.000 0.931 241 K CB -0.197 32.315 32.500 0.019 0.000 0.714 241 K HN 0.609 nan 8.250 nan 0.000 0.440 242 E N 0.017 120.231 120.200 0.025 0.000 2.077 242 E HA -0.161 4.189 4.350 0.001 0.000 0.193 242 E C 2.080 178.693 176.600 0.021 0.000 0.989 242 E CA 1.149 57.566 56.400 0.028 0.000 0.800 242 E CB -0.045 29.669 29.700 0.024 0.000 0.746 242 E HN 0.250 nan 8.360 nan 0.000 0.452 243 S N 0.073 115.779 115.700 0.010 0.000 2.368 243 S HA -0.126 4.345 4.470 0.001 0.000 0.225 243 S C 2.095 176.680 174.600 -0.025 0.000 1.030 243 S CA 0.849 59.045 58.200 -0.008 0.000 0.999 243 S CB -0.032 63.164 63.200 -0.007 0.000 0.844 243 S HN 0.051 nan 8.310 nan 0.000 0.459 244 V N 2.660 122.568 119.914 -0.012 0.000 2.358 244 V HA -0.118 4.003 4.120 0.001 0.000 0.246 244 V C 2.314 178.406 176.094 -0.004 0.000 1.047 244 V CA 1.690 63.976 62.300 -0.024 0.000 1.035 244 V CB -0.777 31.055 31.823 0.015 0.000 0.658 244 V HN 0.474 nan 8.190 nan 0.000 0.452 245 N N 0.568 119.314 118.700 0.076 0.000 2.223 245 N HA -0.106 4.634 4.740 0.001 0.000 0.185 245 N C 1.806 177.394 175.510 0.131 0.000 1.016 245 N CA 1.506 54.661 53.050 0.175 0.000 0.863 245 N CB -0.337 38.231 38.487 0.134 0.000 0.983 245 N HN 0.503 nan 8.380 nan 0.000 0.429 246 A N 0.703 123.540 122.820 0.028 0.000 2.121 246 A HA 0.077 4.397 4.320 0.001 0.000 0.218 246 A C 2.254 179.791 177.584 -0.078 0.000 1.154 246 A CA 1.391 53.427 52.037 -0.002 0.000 0.679 246 A CB -0.470 18.520 19.000 -0.017 0.000 0.795 246 A HN 0.284 nan 8.150 nan 0.000 0.458 247 A N -1.144 121.543 122.820 -0.223 0.000 2.070 247 A HA 0.045 4.366 4.320 0.001 0.000 0.220 247 A C 1.398 178.691 177.584 -0.485 0.000 1.159 247 A CA 1.178 52.964 52.037 -0.420 0.000 0.656 247 A CB -0.628 17.987 19.000 -0.641 0.000 0.800 247 A HN 0.508 nan 8.150 nan 0.000 0.453 248 F N -0.596 119.351 119.950 -0.005 0.000 2.664 248 F HA 0.233 4.760 4.527 0.001 0.000 0.303 248 F C 1.289 177.088 175.800 -0.002 0.000 1.092 248 F CA 0.095 58.093 58.000 -0.004 0.000 1.305 248 F CB 0.528 39.527 39.000 -0.002 0.000 1.054 248 F HN 0.135 nan 8.300 nan 0.000 0.565 249 E N 0.682 120.947 120.200 0.109 0.000 2.601 249 E HA 0.238 4.588 4.350 0.001 0.000 0.219 249 E C 0.449 177.068 176.600 0.033 0.000 0.964 249 E CA 0.370 56.815 56.400 0.075 0.000 1.050 249 E CB 0.642 30.383 29.700 0.069 0.000 1.068 249 E HN 0.410 nan 8.360 nan 0.000 0.496 250 M N -1.402 118.203 119.600 0.009 0.000 2.833 250 M HA 0.375 4.855 4.480 0.001 0.000 0.270 250 M C -0.360 175.928 176.300 -0.020 0.000 1.209 250 M CA -0.902 54.395 55.300 -0.004 0.000 0.826 250 M CB 1.394 33.988 32.600 -0.009 0.000 1.657 250 M HN -0.169 nan 8.290 nan 0.000 0.492 251 T N -0.479 114.064 114.554 -0.018 0.000 2.802 251 T HA 0.223 4.574 4.350 0.001 0.000 0.305 251 T C 0.865 175.542 174.700 -0.039 0.000 1.053 251 T CA -0.408 61.678 62.100 -0.024 0.000 1.058 251 T CB 0.949 69.806 68.868 -0.017 0.000 0.988 251 T HN 0.698 nan 8.240 nan 0.000 0.539 252 L N 1.489 122.686 121.223 -0.044 0.000 2.083 252 L HA 0.001 4.341 4.340 0.001 0.000 0.209 252 L C 2.610 179.450 176.870 -0.050 0.000 1.083 252 L CA 2.086 56.893 54.840 -0.055 0.000 0.752 252 L CB -1.569 40.458 42.059 -0.053 0.000 0.899 252 L HN 0.965 nan 8.230 nan 0.000 0.433 253 T N -0.383 114.148 114.554 -0.038 0.000 2.684 253 T HA -0.146 4.204 4.350 0.001 0.000 0.267 253 T C 1.721 176.399 174.700 -0.036 0.000 1.036 253 T CA 1.658 63.737 62.100 -0.035 0.000 1.148 253 T CB -0.182 68.671 68.868 -0.025 0.000 0.863 253 T HN 0.363 nan 8.240 nan 0.000 0.436 254 E N 0.594 120.776 120.200 -0.031 0.000 2.152 254 E HA 0.023 4.373 4.350 0.001 0.000 0.192 254 E C 2.547 179.124 176.600 -0.038 0.000 0.983 254 E CA 0.834 57.217 56.400 -0.029 0.000 0.818 254 E CB -0.771 28.917 29.700 -0.019 0.000 0.758 254 E HN 0.561 nan 8.360 nan 0.000 0.467 255 G N 1.922 110.694 108.800 -0.047 0.000 2.418 255 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 255 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 255 G C 1.534 176.394 174.900 -0.066 0.000 1.158 255 G CA 0.612 45.676 45.100 -0.059 0.000 0.771 255 G HN 0.193 nan 8.290 nan 0.000 0.545 256 N N 0.592 119.251 118.700 -0.068 0.000 2.244 256 N HA -0.029 4.712 4.740 0.001 0.000 0.183 256 N C 2.137 177.596 175.510 -0.084 0.000 1.016 256 N CA 0.781 53.784 53.050 -0.079 0.000 0.866 256 N CB -0.182 38.259 38.487 -0.076 0.000 0.980 256 N HN 0.384 nan 8.380 nan 0.000 0.430 257 K N 0.403 120.763 120.400 -0.067 0.000 2.062 257 K HA -0.053 4.267 4.320 0.001 0.000 0.205 257 K C 1.920 178.477 176.600 -0.071 0.000 1.051 257 K CA 0.500 56.747 56.287 -0.067 0.000 0.941 257 K CB -0.184 32.292 32.500 -0.039 0.000 0.719 257 K HN 0.031 nan 8.250 nan 0.000 0.440 258 L N 1.985 123.177 121.223 -0.052 0.000 2.017 258 L HA -0.183 4.157 4.340 0.001 0.000 0.208 258 L C 2.318 179.158 176.870 -0.049 0.000 1.073 258 L CA 1.832 56.649 54.840 -0.039 0.000 0.745 258 L CB -0.444 41.598 42.059 -0.027 0.000 0.894 258 L HN 0.192 nan 8.230 nan 0.000 0.432 259 E N -0.326 119.839 120.200 -0.059 0.000 2.085 259 E HA -0.340 4.011 4.350 0.001 0.000 0.194 259 E C 2.267 178.827 176.600 -0.067 0.000 0.994 259 E CA 1.709 58.078 56.400 -0.052 0.000 0.801 259 E CB -0.153 29.506 29.700 -0.069 0.000 0.743 259 E HN 0.560 nan 8.360 nan 0.000 0.453 260 K N 0.231 120.541 120.400 -0.150 0.000 2.057 260 K HA -0.159 4.161 4.320 0.001 0.000 0.207 260 K C 2.130 178.475 176.600 -0.425 0.000 1.049 260 K CA 1.412 57.511 56.287 -0.313 0.000 0.931 260 K CB 0.131 32.408 32.500 -0.372 0.000 0.714 260 K HN -0.055 nan 8.250 nan 0.000 0.440 261 K N 0.518 120.782 120.400 -0.227 0.000 2.057 261 K HA -0.135 4.185 4.320 0.001 0.000 0.207 261 K C 2.056 178.662 176.600 0.010 0.000 1.049 261 K CA 0.844 57.081 56.287 -0.083 0.000 0.931 261 K CB -0.406 32.092 32.500 -0.003 0.000 0.714 261 K HN 0.141 nan 8.250 nan 0.000 0.440 262 L N 0.433 121.664 121.223 0.013 0.000 2.046 262 L HA -0.108 4.233 4.340 0.001 0.000 0.208 262 L C 2.260 179.190 176.870 0.100 0.000 1.077 262 L CA 1.298 56.170 54.840 0.053 0.000 0.747 262 L CB -1.001 41.083 42.059 0.043 0.000 0.896 262 L HN 0.070 nan 8.230 nan 0.000 0.432 263 F N -1.046 118.889 119.950 -0.025 0.000 2.102 263 F HA -0.301 4.227 4.527 0.001 0.000 0.298 263 F C 2.369 178.318 175.800 0.249 0.000 1.105 263 F CA 1.523 59.559 58.000 0.060 0.000 1.239 263 F CB -0.471 38.509 39.000 -0.033 0.000 0.991 263 F HN 0.083 nan 8.300 nan 0.000 0.474 264 Y N 0.868 121.139 120.300 -0.049 0.000 2.128 264 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 264 Y C 3.149 179.009 175.900 -0.067 0.000 1.154 264 Y CA 1.122 59.125 58.100 -0.162 0.000 1.149 264 Y CB -1.744 36.688 38.460 -0.047 0.000 0.976 264 Y HN 0.286 nan 8.280 nan 0.000 0.505 265 S N -0.811 114.984 115.700 0.158 0.000 2.440 265 S HA -0.189 4.281 4.470 0.001 0.000 0.238 265 S C 2.050 176.692 174.600 0.069 0.000 1.010 265 S CA 1.555 59.815 58.200 0.101 0.000 0.972 265 S CB -1.123 62.123 63.200 0.076 0.000 0.774 265 S HN 0.605 nan 8.310 nan 0.000 0.501 266 T N -1.379 113.198 114.554 0.037 0.000 2.962 266 T HA 0.052 4.403 4.350 0.001 0.000 0.270 266 T C 1.115 175.776 174.700 -0.065 0.000 1.088 266 T CA 0.508 62.588 62.100 -0.034 0.000 1.127 266 T CB -0.829 67.979 68.868 -0.099 0.000 0.883 266 T HN 0.350 nan 8.240 nan 0.000 0.493 267 F N 1.428 121.276 119.950 -0.171 0.000 2.771 267 F HA 0.484 5.011 4.527 0.001 0.000 0.299 267 F C 2.212 177.973 175.800 -0.066 0.000 1.177 267 F CA -0.001 57.919 58.000 -0.132 0.000 1.450 267 F CB -0.227 38.675 39.000 -0.162 0.000 1.114 267 F HN 0.350 nan 8.300 nan 0.000 0.587 268 A N -0.819 122.050 122.820 0.081 0.000 2.430 268 A HA 0.217 4.538 4.320 0.001 0.000 0.243 268 A C 1.004 178.611 177.584 0.037 0.000 1.254 268 A CA 0.340 52.412 52.037 0.058 0.000 0.914 268 A CB -0.732 18.302 19.000 0.057 0.000 0.998 268 A HN 0.194 nan 8.150 nan 0.000 0.515 269 T N -4.055 110.502 114.554 0.005 0.000 2.952 269 T HA 0.414 4.764 4.350 0.001 0.000 0.286 269 T C 0.034 174.733 174.700 -0.000 0.000 1.024 269 T CA -0.391 61.717 62.100 0.014 0.000 1.029 269 T CB 1.487 70.345 68.868 -0.018 0.000 1.094 269 T HN 0.038 nan 8.240 nan 0.000 0.515 270 D N 0.294 120.709 120.400 0.026 0.000 2.183 270 D HA -0.037 4.603 4.640 0.001 0.000 0.205 270 D C 1.379 177.670 176.300 -0.014 0.000 0.962 270 D CA 0.743 54.744 54.000 0.002 0.000 0.849 270 D CB -0.028 40.781 40.800 0.015 0.000 0.978 270 D HN 0.588 nan 8.370 nan 0.000 0.488 271 D N 0.900 121.299 120.400 -0.001 0.000 2.221 271 D HA -0.151 4.489 4.640 0.001 0.000 0.204 271 D C 1.994 178.411 176.300 0.194 0.000 0.982 271 D CA 0.478 54.614 54.000 0.225 0.000 0.857 271 D CB -0.028 40.879 40.800 0.178 0.000 0.934 271 D HN 0.223 nan 8.370 nan 0.000 0.475 272 R N 0.942 121.429 120.500 -0.023 0.000 2.062 272 R HA -0.061 4.279 4.340 0.001 0.000 0.231 272 R C 2.253 178.489 176.300 -0.107 0.000 1.136 272 R CA 0.848 56.870 56.100 -0.129 0.000 0.948 272 R CB -0.061 30.044 30.300 -0.324 0.000 0.845 272 R HN 0.044 nan 8.270 nan 0.000 0.430 273 R N 0.412 120.848 120.500 -0.107 0.000 2.073 273 R HA -0.191 4.150 4.340 0.001 0.000 0.234 273 R C 2.167 178.458 176.300 -0.014 0.000 1.134 273 R CA 2.053 58.108 56.100 -0.074 0.000 0.952 273 R CB -0.224 30.046 30.300 -0.050 0.000 0.850 273 R HN 0.193 nan 8.270 nan 0.000 0.433 274 E N -0.282 119.922 120.200 0.006 0.000 2.110 274 E HA -0.104 4.247 4.350 0.001 0.000 0.193 274 E C 1.698 178.302 176.600 0.007 0.000 0.988 274 E CA 1.848 58.234 56.400 -0.022 0.000 0.804 274 E CB -0.554 29.099 29.700 -0.078 0.000 0.745 274 E HN 0.450 nan 8.360 nan 0.000 0.458 275 G N 0.075 108.982 108.800 0.178 0.000 2.394 275 G HA2 -0.189 3.772 3.960 0.001 0.000 0.215 275 G HA3 -0.189 3.772 3.960 0.001 0.000 0.215 275 G C 1.646 176.641 174.900 0.158 0.000 1.165 275 G CA 0.911 46.185 45.100 0.290 0.000 0.784 275 G HN 0.252 nan 8.290 nan 0.000 0.535 276 M N 0.684 120.339 119.600 0.091 0.000 2.236 276 M HA 0.017 4.497 4.480 0.001 0.000 0.266 276 M C 2.870 179.258 176.300 0.148 0.000 1.070 276 M CA 0.864 56.226 55.300 0.104 0.000 1.137 276 M CB -0.119 32.501 32.600 0.034 0.000 1.378 276 M HN 0.159 nan 8.290 nan 0.000 0.426 277 S N 1.044 116.792 115.700 0.079 0.000 2.368 277 S HA -0.097 4.373 4.470 0.001 0.000 0.225 277 S C 2.093 176.725 174.600 0.053 0.000 1.030 277 S CA 1.361 59.596 58.200 0.057 0.000 0.999 277 S CB -0.368 62.843 63.200 0.017 0.000 0.844 277 S HN 0.549 nan 8.310 nan 0.000 0.459 278 A N 0.832 123.680 122.820 0.047 0.000 1.978 278 A HA -0.119 4.201 4.320 0.001 0.000 0.220 278 A C 1.868 179.495 177.584 0.071 0.000 1.170 278 A CA 1.503 53.555 52.037 0.025 0.000 0.636 278 A CB -0.776 18.218 19.000 -0.009 0.000 0.810 278 A HN 0.530 nan 8.150 nan 0.000 0.448 279 F N 1.184 121.136 119.950 0.003 0.000 2.084 279 F HA -0.145 4.382 4.527 0.001 0.000 0.296 279 F C 2.277 178.083 175.800 0.010 0.000 1.111 279 F CA 2.154 60.162 58.000 0.014 0.000 1.224 279 F CB -0.513 38.504 39.000 0.028 0.000 0.991 279 F HN 0.121 nan 8.300 nan 0.000 0.471 280 V N -1.571 118.266 119.914 -0.128 0.000 2.913 280 V HA -0.137 3.984 4.120 0.001 0.000 0.260 280 V C 1.250 177.229 176.094 -0.191 0.000 1.098 280 V CA 2.003 64.168 62.300 -0.224 0.000 1.121 280 V CB -1.005 30.822 31.823 0.007 0.000 0.714 280 V HN 0.487 nan 8.190 nan 0.000 0.487 281 E N -0.104 120.017 120.200 -0.133 0.000 2.451 281 E HA 0.220 4.571 4.350 0.001 0.000 0.194 281 E C 0.276 176.808 176.600 -0.113 0.000 1.027 281 E CA -0.276 56.065 56.400 -0.099 0.000 0.914 281 E CB 0.088 29.755 29.700 -0.055 0.000 1.054 281 E HN 0.633 nan 8.360 nan 0.000 0.461 282 K N 0.810 121.105 120.400 -0.176 0.000 2.960 282 K HA -0.274 4.047 4.320 0.001 0.000 0.259 282 K C -0.288 176.267 176.600 -0.077 0.000 1.025 282 K CA 0.909 57.109 56.287 -0.145 0.000 0.756 282 K CB -1.497 30.926 32.500 -0.127 0.000 1.221 282 K HN 0.258 nan 8.250 nan 0.000 0.483 283 R N 0.662 121.126 120.500 -0.060 0.000 2.589 283 R HA 0.399 4.740 4.340 0.001 0.000 0.293 283 R C -0.184 176.096 176.300 -0.033 0.000 0.963 283 R CA -1.322 54.752 56.100 -0.044 0.000 0.905 283 R CB 1.556 31.827 30.300 -0.049 0.000 1.144 283 R HN 0.014 nan 8.270 nan 0.000 0.459 284 K N 1.451 121.829 120.400 -0.035 0.000 2.286 284 K HA 0.329 4.650 4.320 0.001 0.000 0.256 284 K C -1.009 175.533 176.600 -0.097 0.000 0.999 284 K CA 0.003 56.265 56.287 -0.041 0.000 0.908 284 K CB 0.692 33.169 32.500 -0.037 0.000 0.981 284 K HN 0.780 nan 8.250 nan 0.000 0.500 285 A N 2.599 125.319 122.820 -0.165 0.000 2.465 285 A HA 0.305 4.626 4.320 0.001 0.000 0.292 285 A C -1.507 175.720 177.584 -0.595 0.000 1.041 285 A CA -0.819 51.012 52.037 -0.342 0.000 0.718 285 A CB 1.073 19.851 19.000 -0.370 0.000 1.266 285 A HN 0.913 nan 8.150 nan 0.000 0.403 286 N N 0.918 119.296 118.700 -0.537 0.000 2.314 286 N HA 0.762 5.502 4.740 0.001 0.000 0.304 286 N C -1.124 174.033 175.510 -0.587 0.000 1.073 286 N CA -0.494 52.247 53.050 -0.515 0.000 0.822 286 N CB 0.960 39.345 38.487 -0.171 0.000 1.280 286 N HN 0.435 nan 8.380 nan 0.000 0.489 287 F N 1.150 121.065 119.950 -0.057 0.000 2.379 287 F HA 0.368 4.895 4.527 0.001 0.000 0.332 287 F C 1.259 176.998 175.800 -0.102 0.000 1.096 287 F CA -0.671 57.270 58.000 -0.097 0.000 1.105 287 F CB 1.182 40.125 39.000 -0.095 0.000 1.189 287 F HN 0.348 nan 8.300 nan 0.000 0.515 288 K N 0.484 120.866 120.400 -0.029 0.000 2.437 288 K HA 0.052 4.372 4.320 0.001 0.000 0.198 288 K C -0.839 175.768 176.600 0.012 0.000 1.024 288 K CA 0.104 56.368 56.287 -0.039 0.000 1.148 288 K CB -0.284 32.166 32.500 -0.084 0.000 0.860 288 K HN 0.595 nan 8.250 nan 0.000 0.515 289 D N 1.503 121.910 120.400 0.010 0.000 2.716 289 D HA -0.168 4.472 4.640 0.001 0.000 0.239 289 D C -0.489 175.874 176.300 0.104 0.000 1.125 289 D CA 1.562 55.590 54.000 0.047 0.000 0.681 289 D CB -1.535 39.313 40.800 0.081 0.000 1.070 289 D HN 0.758 nan 8.370 nan 0.000 0.432 290 H N 0.000 119.099 119.070 0.049 0.000 2.539 290 H HA 0.000 4.556 4.556 0.001 0.000 0.296 290 H CA 0.000 56.066 56.048 0.030 0.000 1.023 290 H CB 0.000 29.779 29.762 0.028 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496