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 2zqa_1_A DATA FIRST_RESID 27 DATA SEQUENCE NSVQQQLEAL EKSSGGRLGV ALINTADNSQ IXLYRADERF AMCSTSKVMA DATA SEQUENCE AAAVLKQSES DKHLLNQRVE IKKSDLVNYN PIAEKHVNGT MTLAELGAAA DATA SEQUENCE LQYSDNTAMN KLIAHLGGPD KVTAFARSLG DETFRLDRTA PTLNTAIPGD DATA SEQUENCE PRDTTTPLAM AQTLKNLTLG KALAETQRAQ LVTWLKGNTT GSASIRAGLP DATA SEQUENCE KSWVVGDKTG SGXDYGTTND IAVIWPXENH APLVLVTYFT QPEQKAENRN DATA SEQUENCE DILAAAAKIV THGF 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.479 175.510 -0.052 0.000 1.280 27 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 27 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 28 S N 0.027 115.707 115.700 -0.033 0.000 2.606 28 S HA 0.397 4.870 4.470 0.005 0.000 0.257 28 S C 1.508 176.083 174.600 -0.041 0.000 1.327 28 S CA 0.306 58.488 58.200 -0.030 0.000 0.984 28 S CB 0.634 63.830 63.200 -0.006 0.000 0.941 28 S HN 1.246 nan 8.310 nan 0.000 0.576 29 V N 1.306 121.200 119.914 -0.034 0.000 2.343 29 V HA -0.158 3.966 4.120 0.005 0.000 0.247 29 V C 2.948 179.031 176.094 -0.018 0.000 1.051 29 V CA 1.924 64.203 62.300 -0.036 0.000 1.036 29 V CB -1.022 30.794 31.823 -0.012 0.000 0.654 29 V HN 0.763 nan 8.190 nan 0.000 0.451 30 Q N -0.253 119.560 119.800 0.022 0.000 2.096 30 Q HA -0.249 4.094 4.340 0.005 0.000 0.204 30 Q C 2.302 178.327 176.000 0.042 0.000 0.982 30 Q CA 1.818 57.662 55.803 0.068 0.000 0.850 30 Q CB -0.394 28.403 28.738 0.098 0.000 0.901 30 Q HN 0.714 nan 8.270 nan 0.000 0.422 31 Q N 0.160 119.970 119.800 0.016 0.000 2.124 31 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 31 Q C 2.146 178.126 176.000 -0.033 0.000 0.977 31 Q CA 1.129 56.935 55.803 0.004 0.000 0.850 31 Q CB -0.045 28.691 28.738 -0.004 0.000 0.901 31 Q HN 0.475 nan 8.270 nan 0.000 0.429 32 Q N 0.247 120.011 119.800 -0.061 0.000 2.084 32 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 32 Q C 2.128 178.048 176.000 -0.133 0.000 0.978 32 Q CA 0.976 56.724 55.803 -0.091 0.000 0.844 32 Q CB -0.025 28.650 28.738 -0.105 0.000 0.898 32 Q HN 0.379 nan 8.270 nan 0.000 0.426 33 L N 0.486 121.598 121.223 -0.185 0.000 2.056 33 L HA -0.178 4.165 4.340 0.005 0.000 0.207 33 L C 2.201 178.809 176.870 -0.437 0.000 1.078 33 L CA 1.114 55.725 54.840 -0.382 0.000 0.749 33 L CB -0.367 41.350 42.059 -0.570 0.000 0.901 33 L HN 0.252 nan 8.230 nan 0.000 0.433 34 E N 0.308 120.379 120.200 -0.214 0.000 2.058 34 E HA -0.248 4.105 4.350 0.005 0.000 0.194 34 E C 2.286 178.875 176.600 -0.018 0.000 0.997 34 E CA 1.285 57.683 56.400 -0.004 0.000 0.801 34 E CB -0.181 29.589 29.700 0.117 0.000 0.746 34 E HN 0.504 nan 8.360 nan 0.000 0.450 35 A N 1.020 123.814 122.820 -0.043 0.000 1.972 35 A HA -0.150 4.173 4.320 0.005 0.000 0.219 35 A C 2.125 179.682 177.584 -0.045 0.000 1.169 35 A CA 0.934 52.952 52.037 -0.033 0.000 0.635 35 A CB -0.363 18.613 19.000 -0.040 0.000 0.810 35 A HN 0.216 nan 8.150 nan 0.000 0.446 36 L N -0.119 121.052 121.223 -0.087 0.000 2.072 36 L HA -0.039 4.304 4.340 0.005 0.000 0.205 36 L C 2.192 179.032 176.870 -0.051 0.000 1.079 36 L CA 2.527 57.313 54.840 -0.091 0.000 0.752 36 L CB -0.589 41.386 42.059 -0.140 0.000 0.906 36 L HN 0.559 nan 8.230 nan 0.000 0.436 37 E N -0.359 119.818 120.200 -0.038 0.000 2.110 37 E HA -0.302 4.051 4.350 0.005 0.000 0.193 37 E C 2.220 178.886 176.600 0.109 0.000 0.988 37 E CA 1.172 57.625 56.400 0.088 0.000 0.804 37 E CB -0.087 29.717 29.700 0.173 0.000 0.745 37 E HN 0.499 nan 8.360 nan 0.000 0.458 38 K N -0.096 120.346 120.400 0.070 0.000 2.059 38 K HA -0.149 4.174 4.320 0.005 0.000 0.212 38 K C 1.388 178.028 176.600 0.066 0.000 1.050 38 K CA 1.916 58.245 56.287 0.069 0.000 0.927 38 K CB -0.051 32.475 32.500 0.044 0.000 0.714 38 K HN -0.021 nan 8.250 nan 0.000 0.447 39 S N -0.435 115.295 115.700 0.050 0.000 2.593 39 S HA 0.026 4.499 4.470 0.005 0.000 0.236 39 S C 1.163 175.801 174.600 0.062 0.000 0.991 39 S CA 0.172 58.401 58.200 0.048 0.000 0.963 39 S CB 0.851 64.066 63.200 0.025 0.000 0.865 39 S HN 0.473 nan 8.310 nan 0.000 0.488 40 S N 1.393 117.149 115.700 0.093 0.000 2.453 40 S HA 0.148 4.621 4.470 0.005 0.000 0.231 40 S C 1.786 176.527 174.600 0.234 0.000 1.005 40 S CA 0.955 59.232 58.200 0.129 0.000 0.949 40 S CB -0.530 62.759 63.200 0.149 0.000 0.774 40 S HN 0.829 nan 8.310 nan 0.000 0.510 41 G N -0.038 108.886 108.800 0.205 0.000 2.159 41 G HA2 0.060 4.023 3.960 0.005 0.000 0.256 41 G HA3 0.060 4.023 3.960 0.005 0.000 0.256 41 G C 0.358 175.373 174.900 0.190 0.000 0.977 41 G CA 0.047 45.256 45.100 0.182 0.000 0.652 41 G HN 1.361 nan 8.290 nan 0.000 0.531 42 G N -1.402 107.565 108.800 0.278 0.000 2.749 42 G HA2 0.691 4.654 3.960 0.005 0.000 0.300 42 G HA3 0.691 4.654 3.960 0.005 0.000 0.300 42 G C -0.904 174.043 174.900 0.079 0.000 1.352 42 G CA -0.250 44.812 45.100 -0.064 0.000 0.789 42 G HN 0.607 nan 8.290 nan 0.000 0.509 43 R N -0.229 120.213 120.500 -0.096 0.000 2.255 43 R HA 0.600 4.943 4.340 0.005 0.000 0.326 43 R C -1.306 175.239 176.300 0.410 0.000 0.986 43 R CA -0.580 55.614 56.100 0.156 0.000 0.847 43 R CB 1.076 31.402 30.300 0.042 0.000 1.111 43 R HN 0.387 nan 8.270 nan 0.000 0.452 44 L N 3.622 125.189 121.223 0.574 0.000 2.317 44 L HA 0.685 5.028 4.340 0.005 0.000 0.281 44 L C -0.657 176.548 176.870 0.557 0.000 1.024 44 L CA -0.035 55.157 54.840 0.587 0.000 0.810 44 L CB 2.010 44.332 42.059 0.438 0.000 1.240 44 L HN 0.730 nan 8.230 nan 0.000 0.427 45 G N 4.420 113.335 108.800 0.191 0.000 2.609 45 G HA2 0.631 4.594 3.960 0.005 0.000 0.308 45 G HA3 0.631 4.594 3.960 0.005 0.000 0.308 45 G C -1.850 173.016 174.900 -0.058 0.000 1.369 45 G CA -0.406 44.698 45.100 0.006 0.000 0.958 45 G HN 0.530 nan 8.290 nan 0.000 0.499 46 V N 0.892 120.846 119.914 0.066 0.000 2.638 46 V HA 0.840 4.963 4.120 0.005 0.000 0.306 46 V C -0.093 176.001 176.094 0.001 0.000 1.052 46 V CA -0.783 61.523 62.300 0.010 0.000 0.885 46 V CB 1.748 33.612 31.823 0.069 0.000 0.999 46 V HN 1.212 nan 8.190 nan 0.000 0.424 47 A N 4.648 127.428 122.820 -0.066 0.000 2.385 47 A HA 0.846 5.169 4.320 0.005 0.000 0.290 47 A C -1.468 176.083 177.584 -0.055 0.000 1.094 47 A CA -0.433 51.576 52.037 -0.046 0.000 0.729 47 A CB 1.341 20.300 19.000 -0.069 0.000 1.194 47 A HN 0.862 nan 8.150 nan 0.000 0.442 48 L N 3.620 124.829 121.223 -0.023 0.000 2.313 48 L HA 0.736 5.079 4.340 0.005 0.000 0.283 48 L C -1.025 175.813 176.870 -0.054 0.000 1.013 48 L CA -0.306 54.513 54.840 -0.034 0.000 0.816 48 L CB 1.000 43.071 42.059 0.021 0.000 1.236 48 L HN 0.591 nan 8.230 nan 0.000 0.419 49 I N 4.773 125.284 120.570 -0.099 0.000 2.362 49 I HA 0.335 4.508 4.170 0.005 0.000 0.289 49 I C -0.386 175.623 176.117 -0.180 0.000 0.994 49 I CA -0.598 60.635 61.300 -0.113 0.000 1.158 49 I CB 1.471 39.407 38.000 -0.107 0.000 1.315 49 I HN 0.587 nan 8.210 nan 0.000 0.451 50 N N 4.383 122.968 118.700 -0.191 0.000 2.462 50 N HA 0.073 4.817 4.740 0.005 0.000 0.242 50 N C 0.971 176.359 175.510 -0.204 0.000 1.010 50 N CA -0.296 52.580 53.050 -0.289 0.000 0.939 50 N CB 1.114 39.399 38.487 -0.336 0.000 1.127 50 N HN 0.701 nan 8.380 nan 0.000 0.509 51 T N 0.575 115.002 114.554 -0.213 0.000 3.163 51 T HA 0.038 4.391 4.350 0.005 0.000 0.260 51 T C 1.592 176.221 174.700 -0.119 0.000 1.156 51 T CA 0.654 62.661 62.100 -0.154 0.000 1.072 51 T CB -0.090 68.681 68.868 -0.162 0.000 0.937 51 T HN 0.373 nan 8.240 nan 0.000 0.528 52 A N 2.820 125.564 122.820 -0.126 0.000 1.902 52 A HA -0.029 4.294 4.320 0.005 0.000 0.217 52 A C 1.942 179.500 177.584 -0.043 0.000 1.181 52 A CA 1.644 53.639 52.037 -0.068 0.000 0.623 52 A CB -0.330 18.646 19.000 -0.041 0.000 0.818 52 A HN 0.756 nan 8.150 nan 0.000 0.443 53 D N -4.373 115.999 120.400 -0.047 0.000 2.530 53 D HA 0.068 4.711 4.640 0.005 0.000 0.253 53 D C 0.014 176.297 176.300 -0.028 0.000 1.338 53 D CA 0.225 54.211 54.000 -0.023 0.000 0.806 53 D CB -0.696 40.105 40.800 0.002 0.000 1.160 53 D HN 0.221 nan 8.370 nan 0.000 0.514 54 N N 0.130 118.800 118.700 -0.050 0.000 2.878 54 N HA -0.167 4.576 4.740 0.005 0.000 0.247 54 N C -0.107 175.382 175.510 -0.035 0.000 1.021 54 N CA 1.204 54.226 53.050 -0.048 0.000 0.873 54 N CB -2.149 36.317 38.487 -0.035 0.000 1.128 54 N HN 0.612 nan 8.380 nan 0.000 0.571 55 S N -0.212 115.471 115.700 -0.027 0.000 2.600 55 S HA 0.480 4.953 4.470 0.005 0.000 0.265 55 S C 0.176 174.770 174.600 -0.010 0.000 1.325 55 S CA -0.251 57.947 58.200 -0.002 0.000 1.002 55 S CB 1.882 65.100 63.200 0.030 0.000 0.921 55 S HN 0.232 nan 8.310 nan 0.000 0.554 56 Q N 0.250 120.059 119.800 0.014 0.000 2.389 56 Q HA 0.656 4.999 4.340 0.005 0.000 0.277 56 Q C -0.928 175.100 176.000 0.048 0.000 1.082 56 Q CA -0.633 55.179 55.803 0.015 0.000 0.810 56 Q CB 2.153 30.894 28.738 0.004 0.000 1.374 56 Q HN 0.711 nan 8.270 nan 0.000 0.422 60 Y N 2.901 123.224 120.300 0.037 0.000 2.307 60 Y HA 0.432 4.984 4.550 0.002 0.000 0.323 60 Y C 0.336 176.293 175.900 0.096 0.000 1.100 60 Y CA -0.594 57.542 58.100 0.059 0.000 1.140 60 Y CB 1.322 39.815 38.460 0.055 0.000 1.159 60 Y HN 0.614 nan 8.280 nan 0.000 0.436 61 R N 2.818 123.176 120.500 -0.236 0.000 3.627 61 R HA -0.268 4.075 4.340 0.005 0.000 0.281 61 R C 0.771 177.160 176.300 0.147 0.000 1.140 61 R CA 0.770 56.854 56.100 -0.026 0.000 0.761 61 R CB -1.603 28.761 30.300 0.107 0.000 1.181 61 R HN 0.661 nan 8.270 nan 0.000 0.472 62 A N 0.079 122.948 122.820 0.082 0.000 2.167 62 A HA -0.069 4.254 4.320 0.005 0.000 0.214 62 A C 1.227 178.871 177.584 0.099 0.000 1.151 62 A CA 0.948 53.039 52.037 0.089 0.000 0.735 62 A CB 0.169 19.197 19.000 0.046 0.000 0.802 62 A HN 0.271 nan 8.150 nan 0.000 0.467 63 D N 0.284 120.735 120.400 0.084 0.000 2.368 63 D HA 0.091 4.734 4.640 0.005 0.000 0.218 63 D C -0.217 176.134 176.300 0.084 0.000 1.112 63 D CA 0.089 54.133 54.000 0.073 0.000 0.834 63 D CB 0.266 41.086 40.800 0.033 0.000 0.953 63 D HN 0.575 nan 8.370 nan 0.000 0.505 64 E N 1.079 121.362 120.200 0.139 0.000 2.283 64 E HA 0.270 4.623 4.350 0.005 0.000 0.278 64 E C 0.234 176.901 176.600 0.112 0.000 1.027 64 E CA -0.450 55.984 56.400 0.057 0.000 0.843 64 E CB 1.749 31.426 29.700 -0.038 0.000 1.062 64 E HN -0.115 nan 8.360 nan 0.000 0.401 65 R N 1.996 122.478 120.500 -0.030 0.000 2.491 65 R HA 0.260 4.603 4.340 0.005 0.000 0.283 65 R C -0.741 175.473 176.300 -0.143 0.000 1.072 65 R CA 0.358 56.468 56.100 0.017 0.000 1.048 65 R CB 0.358 30.637 30.300 -0.034 0.000 0.983 65 R HN 0.339 nan 8.270 nan 0.000 0.450 66 F N 0.071 120.030 119.950 0.016 0.000 2.588 66 F HA 0.385 4.915 4.527 0.004 0.000 0.310 66 F C 0.141 175.843 175.800 -0.162 0.000 1.082 66 F CA -1.058 56.905 58.000 -0.062 0.000 0.929 66 F CB 1.600 40.587 39.000 -0.021 0.000 1.254 66 F HN 0.496 nan 8.300 nan 0.000 0.455 67 A N 3.518 126.326 122.820 -0.020 0.000 2.524 67 A HA 0.252 4.575 4.320 0.005 0.000 0.250 67 A C 0.943 178.386 177.584 -0.235 0.000 1.078 67 A CA -0.101 51.872 52.037 -0.107 0.000 0.761 67 A CB 0.129 19.076 19.000 -0.089 0.000 1.012 67 A HN 0.980 nan 8.150 nan 0.000 0.500 68 M N 1.474 120.945 119.600 -0.215 0.000 2.254 68 M HA -0.054 4.429 4.480 0.005 0.000 0.265 68 M C 1.211 177.413 176.300 -0.163 0.000 1.066 68 M CA 0.782 55.936 55.300 -0.244 0.000 1.123 68 M CB -0.877 31.688 32.600 -0.058 0.000 1.388 68 M HN 0.902 nan 8.290 nan 0.000 0.425 69 C N -0.993 118.246 119.300 -0.103 0.000 0.168 69 C HA -0.272 4.191 4.460 0.005 0.000 0.017 69 C C 2.091 177.076 174.990 -0.008 0.000 0.171 69 C CA 0.648 59.636 59.018 -0.049 0.000 0.499 69 C CB -1.779 25.931 27.740 -0.051 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.918 116.620 115.700 0.003 0.000 2.555 70 S HA -0.077 4.396 4.470 0.005 0.000 0.230 70 S C 1.668 176.307 174.600 0.064 0.000 0.978 70 S CA 1.500 59.717 58.200 0.029 0.000 0.934 70 S CB -0.451 62.755 63.200 0.011 0.000 0.766 70 S HN 0.986 nan 8.310 nan 0.000 0.533 71 T N 0.685 115.288 114.554 0.082 0.000 2.929 71 T HA -0.110 4.244 4.350 0.005 0.000 0.271 71 T C 1.884 176.698 174.700 0.189 0.000 1.085 71 T CA 1.346 63.535 62.100 0.147 0.000 1.125 71 T CB -0.612 68.394 68.868 0.230 0.000 0.874 71 T HN 0.473 nan 8.240 nan 0.000 0.494 72 S N 1.579 117.388 115.700 0.181 0.000 2.469 72 S HA -0.061 4.412 4.470 0.005 0.000 0.238 72 S C 1.879 176.621 174.600 0.236 0.000 0.998 72 S CA 0.594 58.960 58.200 0.276 0.000 0.957 72 S CB -0.529 62.788 63.200 0.195 0.000 0.764 72 S HN 0.643 nan 8.310 nan 0.000 0.514 73 K N 0.860 121.349 120.400 0.148 0.000 2.209 73 K HA 0.014 4.337 4.320 0.005 0.000 0.204 73 K C 1.930 178.594 176.600 0.107 0.000 1.048 73 K CA 1.168 57.518 56.287 0.105 0.000 0.940 73 K CB -0.499 32.036 32.500 0.058 0.000 0.729 73 K HN 0.290 nan 8.250 nan 0.000 0.451 74 V N 1.312 121.305 119.914 0.133 0.000 2.332 74 V HA -0.282 3.841 4.120 0.005 0.000 0.248 74 V C 2.282 178.458 176.094 0.137 0.000 1.055 74 V CA 1.725 64.106 62.300 0.136 0.000 1.038 74 V CB -0.334 31.574 31.823 0.142 0.000 0.651 74 V HN 0.326 nan 8.190 nan 0.000 0.450 75 M N 0.327 120.011 119.600 0.141 0.000 2.132 75 M HA -0.037 4.446 4.480 0.005 0.000 0.263 75 M C 2.051 178.410 176.300 0.098 0.000 1.065 75 M CA 2.034 57.393 55.300 0.098 0.000 1.122 75 M CB -0.659 31.856 32.600 -0.142 0.000 1.365 75 M HN 0.280 nan 8.290 nan 0.000 0.411 76 A N -0.463 122.421 122.820 0.106 0.000 1.873 76 A HA 0.040 4.363 4.320 0.005 0.000 0.215 76 A C 2.339 179.921 177.584 -0.003 0.000 1.186 76 A CA 1.931 54.002 52.037 0.056 0.000 0.616 76 A CB -1.400 17.649 19.000 0.083 0.000 0.823 76 A HN 0.579 nan 8.150 nan 0.000 0.442 77 A N -0.125 122.711 122.820 0.027 0.000 1.902 77 A HA 0.150 4.473 4.320 0.005 0.000 0.217 77 A C 2.491 180.111 177.584 0.060 0.000 1.181 77 A CA 2.122 54.186 52.037 0.045 0.000 0.623 77 A CB -1.002 18.034 19.000 0.060 0.000 0.818 77 A HN 1.076 nan 8.150 nan 0.000 0.443 78 A N -0.240 122.603 122.820 0.038 0.000 1.972 78 A HA 0.189 4.512 4.320 0.005 0.000 0.219 78 A C 2.459 179.753 177.584 -0.482 0.000 1.169 78 A CA 1.923 53.949 52.037 -0.019 0.000 0.635 78 A CB -0.891 18.224 19.000 0.192 0.000 0.810 78 A HN 1.033 nan 8.150 nan 0.000 0.446 79 A N -0.523 121.812 122.820 -0.809 0.000 1.933 79 A HA 0.007 4.330 4.320 0.005 0.000 0.218 79 A C 2.203 179.485 177.584 -0.504 0.000 1.175 79 A CA 1.762 53.049 52.037 -1.251 0.000 0.628 79 A CB -0.823 17.740 19.000 -0.729 0.000 0.814 79 A HN 0.376 nan 8.150 nan 0.000 0.444 80 V N 0.099 119.881 119.914 -0.220 0.000 2.358 80 V HA -0.235 3.888 4.120 0.005 0.000 0.246 80 V C 2.542 178.602 176.094 -0.056 0.000 1.047 80 V CA 1.796 64.055 62.300 -0.068 0.000 1.035 80 V CB -0.780 31.033 31.823 -0.017 0.000 0.658 80 V HN 0.565 nan 8.190 nan 0.000 0.452 81 L N 0.025 121.223 121.223 -0.041 0.000 2.042 81 L HA -0.233 4.110 4.340 0.005 0.000 0.210 81 L C 2.635 179.476 176.870 -0.047 0.000 1.076 81 L CA 1.849 56.678 54.840 -0.019 0.000 0.749 81 L CB -0.625 41.440 42.059 0.010 0.000 0.893 81 L HN 0.309 nan 8.230 nan 0.000 0.432 82 K N 0.501 120.837 120.400 -0.108 0.000 2.032 82 K HA -0.216 4.107 4.320 0.005 0.000 0.209 82 K C 2.063 178.652 176.600 -0.018 0.000 1.048 82 K CA 1.657 57.922 56.287 -0.036 0.000 0.927 82 K CB -0.282 32.205 32.500 -0.022 0.000 0.712 82 K HN 0.297 nan 8.250 nan 0.000 0.441 83 Q N -0.050 119.726 119.800 -0.040 0.000 2.135 83 Q HA -0.150 4.193 4.340 0.005 0.000 0.204 83 Q C 2.014 178.022 176.000 0.015 0.000 0.981 83 Q CA 1.911 57.721 55.803 0.011 0.000 0.856 83 Q CB -0.271 28.498 28.738 0.051 0.000 0.902 83 Q HN 0.578 nan 8.270 nan 0.000 0.425 84 S N 0.438 116.137 115.700 -0.001 0.000 2.474 84 S HA -0.141 4.332 4.470 0.005 0.000 0.235 84 S C 1.417 176.007 174.600 -0.017 0.000 0.997 84 S CA 0.911 59.106 58.200 -0.008 0.000 0.949 84 S CB -0.124 63.066 63.200 -0.016 0.000 0.766 84 S HN 0.351 nan 8.310 nan 0.000 0.517 85 E N 1.484 121.678 120.200 -0.011 0.000 2.338 85 E HA -0.043 4.310 4.350 0.005 0.000 0.197 85 E C 1.491 178.086 176.600 -0.010 0.000 1.007 85 E CA 1.106 57.499 56.400 -0.012 0.000 0.849 85 E CB -0.092 29.609 29.700 0.001 0.000 0.774 85 E HN 0.835 nan 8.360 nan 0.000 0.506 86 S N -0.241 115.459 115.700 -0.001 0.000 2.730 86 S HA 0.102 4.575 4.470 0.005 0.000 0.244 86 S C -0.144 174.457 174.600 0.003 0.000 1.022 86 S CA -0.567 57.634 58.200 0.002 0.000 1.014 86 S CB 0.582 63.791 63.200 0.015 0.000 0.963 86 S HN 0.008 nan 8.310 nan 0.000 0.540 87 D N 2.112 122.508 120.400 -0.006 0.000 2.323 87 D HA 0.187 4.830 4.640 0.005 0.000 0.242 87 D C 0.678 176.946 176.300 -0.053 0.000 1.347 87 D CA -0.438 53.561 54.000 -0.001 0.000 0.988 87 D CB 1.318 42.144 40.800 0.043 0.000 1.314 87 D HN 0.265 nan 8.370 nan 0.000 0.564 88 K N 1.925 122.232 120.400 -0.154 0.000 2.442 88 K HA -0.083 4.241 4.320 0.005 0.000 0.198 88 K C 0.363 176.770 176.600 -0.322 0.000 1.042 88 K CA 0.860 56.992 56.287 -0.257 0.000 0.958 88 K CB 0.009 32.311 32.500 -0.331 0.000 0.766 88 K HN 0.357 nan 8.250 nan 0.000 0.474 89 H N -0.076 118.994 119.070 0.001 0.000 2.551 89 H HA 0.087 4.646 4.556 0.005 0.000 0.271 89 H C 1.637 176.962 175.328 -0.006 0.000 0.984 89 H CA 0.009 56.056 56.048 -0.001 0.000 1.164 89 H CB 0.451 30.215 29.762 0.003 0.000 1.437 89 H HN 0.133 nan 8.280 nan 0.000 0.550 90 L N 0.955 122.219 121.223 0.068 0.000 2.027 90 L HA -0.101 4.243 4.340 0.005 0.000 0.206 90 L C 2.082 178.947 176.870 -0.008 0.000 1.074 90 L CA 1.376 56.232 54.840 0.026 0.000 0.745 90 L CB -0.655 41.410 42.059 0.009 0.000 0.898 90 L HN 0.131 nan 8.230 nan 0.000 0.433 91 L N -0.351 120.873 121.223 0.003 0.000 2.191 91 L HA -0.157 4.187 4.340 0.005 0.000 0.212 91 L C 1.407 178.289 176.870 0.020 0.000 1.103 91 L CA 0.720 55.569 54.840 0.015 0.000 0.769 91 L CB -0.562 41.516 42.059 0.031 0.000 0.908 91 L HN 0.373 nan 8.230 nan 0.000 0.438 92 N N -0.215 118.502 118.700 0.028 0.000 2.322 92 N HA -0.030 4.713 4.740 0.005 0.000 0.194 92 N C 0.480 176.000 175.510 0.018 0.000 1.126 92 N CA 0.124 53.192 53.050 0.029 0.000 0.845 92 N CB 0.122 38.637 38.487 0.046 0.000 0.976 92 N HN 0.387 nan 8.380 nan 0.000 0.475 93 Q N 1.358 121.163 119.800 0.007 0.000 2.289 93 Q HA 0.058 4.401 4.340 0.005 0.000 0.273 93 Q C -0.301 175.687 176.000 -0.020 0.000 1.029 93 Q CA -0.102 55.700 55.803 -0.003 0.000 0.896 93 Q CB 0.638 29.367 28.738 -0.014 0.000 1.182 93 Q HN 0.096 nan 8.270 nan 0.000 0.385 94 R N 2.048 122.541 120.500 -0.011 0.000 2.491 94 R HA 0.249 4.592 4.340 0.005 0.000 0.283 94 R C -0.892 175.401 176.300 -0.012 0.000 1.072 94 R CA -0.211 55.880 56.100 -0.015 0.000 1.048 94 R CB 0.874 31.170 30.300 -0.008 0.000 0.983 94 R HN 0.385 nan 8.270 nan 0.000 0.450 95 V N 3.100 123.003 119.914 -0.019 0.000 2.483 95 V HA 0.147 4.270 4.120 0.005 0.000 0.297 95 V C -0.241 175.851 176.094 -0.004 0.000 1.027 95 V CA -0.851 61.445 62.300 -0.008 0.000 0.855 95 V CB 1.730 33.544 31.823 -0.015 0.000 0.995 95 V HN 0.743 nan 8.190 nan 0.000 0.424 96 E N 4.736 124.940 120.200 0.007 0.000 2.344 96 E HA 0.301 4.654 4.350 0.005 0.000 0.270 96 E C -0.819 175.790 176.600 0.016 0.000 1.021 96 E CA -0.253 56.154 56.400 0.012 0.000 0.887 96 E CB 0.942 30.650 29.700 0.014 0.000 0.997 96 E HN 0.373 nan 8.360 nan 0.000 0.429 97 I N 3.842 124.426 120.570 0.023 0.000 2.354 97 I HA 0.272 4.445 4.170 0.005 0.000 0.292 97 I C 0.194 176.327 176.117 0.027 0.000 0.989 97 I CA -0.647 60.671 61.300 0.029 0.000 1.188 97 I CB 0.852 38.882 38.000 0.051 0.000 1.342 97 I HN 0.335 nan 8.210 nan 0.000 0.457 98 K N 4.654 125.066 120.400 0.020 0.000 2.281 98 K HA 0.358 4.681 4.320 0.005 0.000 0.242 98 K C 0.720 177.326 176.600 0.010 0.000 0.971 98 K CA -0.861 55.434 56.287 0.014 0.000 0.834 98 K CB 2.525 35.032 32.500 0.012 0.000 1.181 98 K HN 0.384 nan 8.250 nan 0.000 0.435 99 K N 0.983 121.386 120.400 0.005 0.000 2.113 99 K HA -0.185 4.138 4.320 0.005 0.000 0.208 99 K C 1.580 178.181 176.600 0.001 0.000 1.047 99 K CA 2.292 58.579 56.287 0.000 0.000 0.928 99 K CB -0.068 32.430 32.500 -0.004 0.000 0.716 99 K HN 0.634 nan 8.250 nan 0.000 0.446 100 S N 0.331 116.033 115.700 0.003 0.000 2.500 100 S HA -0.110 4.363 4.470 0.005 0.000 0.239 100 S C 1.109 175.714 174.600 0.007 0.000 0.989 100 S CA 1.215 59.417 58.200 0.004 0.000 0.951 100 S CB -0.084 63.119 63.200 0.005 0.000 0.759 100 S HN 0.292 nan 8.310 nan 0.000 0.523 101 D N 1.302 121.708 120.400 0.010 0.000 2.323 101 D HA 0.185 4.828 4.640 0.005 0.000 0.209 101 D C 0.522 176.830 176.300 0.013 0.000 0.973 101 D CA 0.183 54.191 54.000 0.014 0.000 0.874 101 D CB -0.106 40.705 40.800 0.017 0.000 0.930 101 D HN 0.448 nan 8.370 nan 0.000 0.521 102 L N 1.323 122.550 121.223 0.007 0.000 2.426 102 L HA 0.112 4.455 4.340 0.005 0.000 0.271 102 L C 1.187 178.058 176.870 0.001 0.000 1.169 102 L CA -0.398 54.444 54.840 0.003 0.000 0.836 102 L CB 0.970 43.024 42.059 -0.008 0.000 1.112 102 L HN -0.148 nan 8.230 nan 0.000 0.465 103 V N -0.270 119.647 119.914 0.004 0.000 7.035 103 V HA 0.496 4.619 4.120 0.005 0.000 0.234 103 V C -0.280 175.799 176.094 -0.025 0.000 1.636 103 V CA -0.697 61.607 62.300 0.005 0.000 0.731 103 V CB 0.916 32.758 31.823 0.031 0.000 1.817 103 V HN 0.853 nan 8.190 nan 0.000 0.333 104 N N -1.126 117.568 118.700 -0.011 0.000 2.466 104 N HA 0.330 5.074 4.740 0.005 0.000 0.294 104 N C -0.885 174.620 175.510 -0.008 0.000 1.129 104 N CA -0.389 52.581 53.050 -0.134 0.000 0.931 104 N CB 0.570 38.970 38.487 -0.146 0.000 1.193 104 N HN 0.839 nan 8.380 nan 0.000 0.500 105 Y N -1.015 119.296 120.300 0.018 0.000 3.057 105 Y HA -0.221 4.332 4.550 0.006 0.000 0.192 105 Y C -0.257 175.659 175.900 0.026 0.000 1.448 105 Y CA 0.466 58.582 58.100 0.026 0.000 1.065 105 Y CB -2.289 36.190 38.460 0.032 0.000 1.369 105 Y HN 0.766 nan 8.280 nan 0.000 0.460 106 N N -0.186 118.571 118.700 0.094 0.000 2.757 106 N HA 0.218 4.962 4.740 0.005 0.000 0.296 106 N C -2.439 173.089 175.510 0.030 0.000 1.874 106 N CA -1.437 51.651 53.050 0.064 0.000 0.885 106 N CB 1.502 40.012 38.487 0.038 0.000 1.242 106 N HN 0.161 nan 8.380 nan 0.000 0.488 107 P HA -0.038 nan 4.420 nan 0.000 0.221 107 P C 1.320 178.574 177.300 -0.077 0.000 1.150 107 P CA 0.582 63.674 63.100 -0.015 0.000 0.800 107 P CB 0.496 32.200 31.700 0.008 0.000 0.787 108 I N 0.075 120.600 120.570 -0.074 0.000 2.556 108 I HA 0.030 4.203 4.170 0.005 0.000 0.251 108 I C 2.571 178.728 176.117 0.067 0.000 1.105 108 I CA 0.839 62.100 61.300 -0.066 0.000 1.436 108 I CB -2.038 35.898 38.000 -0.106 0.000 1.139 108 I HN -0.108 nan 8.210 nan 0.000 0.438 109 A N 1.663 124.517 122.820 0.057 0.000 1.978 109 A HA -0.221 4.102 4.320 0.005 0.000 0.220 109 A C 2.166 179.783 177.584 0.055 0.000 1.170 109 A CA 1.837 53.925 52.037 0.084 0.000 0.636 109 A CB -0.839 18.188 19.000 0.044 0.000 0.810 109 A HN 0.671 nan 8.150 nan 0.000 0.448 110 E N 0.295 120.497 120.200 0.004 0.000 2.268 110 E HA -0.192 4.161 4.350 0.005 0.000 0.195 110 E C 1.500 178.054 176.600 -0.077 0.000 0.995 110 E CA 1.269 57.652 56.400 -0.027 0.000 0.836 110 E CB -0.295 29.384 29.700 -0.035 0.000 0.763 110 E HN 0.620 nan 8.360 nan 0.000 0.491 111 K N -0.111 120.203 120.400 -0.143 0.000 2.439 111 K HA -0.028 4.295 4.320 0.005 0.000 0.197 111 K C 0.968 177.260 176.600 -0.513 0.000 1.041 111 K CA 0.785 56.871 56.287 -0.334 0.000 0.970 111 K CB 0.071 32.295 32.500 -0.459 0.000 0.773 111 K HN 0.356 nan 8.250 nan 0.000 0.479 112 H N -0.415 118.637 119.070 -0.032 0.000 2.674 112 H HA 0.151 4.710 4.556 0.005 0.000 0.274 112 H C -0.168 175.149 175.328 -0.018 0.000 1.121 112 H CA -0.290 55.744 56.048 -0.024 0.000 1.132 112 H CB 0.438 30.185 29.762 -0.025 0.000 1.606 112 H HN -0.155 nan 8.280 nan 0.000 0.558 113 V N 3.108 123.043 119.914 0.034 0.000 2.694 113 V HA -0.131 3.992 4.120 0.005 0.000 0.306 113 V C 0.908 177.014 176.094 0.019 0.000 1.054 113 V CA 0.635 62.949 62.300 0.023 0.000 1.161 113 V CB 0.340 32.163 31.823 -0.000 0.000 0.916 113 V HN 0.671 nan 8.190 nan 0.000 0.490 114 N N 1.817 120.531 118.700 0.022 0.000 2.972 114 N HA -0.146 4.597 4.740 0.005 0.000 0.225 114 N C 0.417 175.943 175.510 0.028 0.000 0.883 114 N CA 1.460 54.521 53.050 0.018 0.000 1.010 114 N CB -1.195 37.297 38.487 0.009 0.000 1.052 114 N HN 0.872 nan 8.380 nan 0.000 0.598 115 G N -0.695 108.134 108.800 0.048 0.000 2.971 115 G HA2 0.715 4.678 3.960 0.005 0.000 0.235 115 G HA3 0.715 4.678 3.960 0.005 0.000 0.235 115 G C -0.247 174.683 174.900 0.049 0.000 1.351 115 G CA 0.495 45.630 45.100 0.058 0.000 1.039 115 G HN 0.328 nan 8.290 nan 0.000 0.563 116 T N -2.616 111.959 114.554 0.035 0.000 2.924 116 T HA 0.750 5.103 4.350 0.005 0.000 0.291 116 T C -0.418 174.239 174.700 -0.072 0.000 1.045 116 T CA -0.687 61.409 62.100 -0.006 0.000 1.015 116 T CB 1.890 70.752 68.868 -0.010 0.000 1.103 116 T HN 0.367 nan 8.240 nan 0.000 0.496 117 M N 2.129 121.667 119.600 -0.103 0.000 2.530 117 M HA 0.448 4.931 4.480 0.005 0.000 0.307 117 M C 0.320 176.561 176.300 -0.099 0.000 1.161 117 M CA -0.886 54.310 55.300 -0.174 0.000 0.903 117 M CB 2.782 35.254 32.600 -0.214 0.000 1.711 117 M HN 0.996 nan 8.290 nan 0.000 0.451 118 T N -0.998 113.504 114.554 -0.086 0.000 2.828 118 T HA 0.367 4.720 4.350 0.005 0.000 0.290 118 T C 1.096 175.762 174.700 -0.056 0.000 1.019 118 T CA -0.712 61.357 62.100 -0.051 0.000 1.031 118 T CB 0.728 69.583 68.868 -0.021 0.000 1.001 118 T HN 0.650 nan 8.240 nan 0.000 0.531 119 L N 1.064 122.252 121.223 -0.060 0.000 2.079 119 L HA -0.077 4.266 4.340 0.005 0.000 0.210 119 L C 3.163 180.025 176.870 -0.013 0.000 1.081 119 L CA 1.674 56.467 54.840 -0.078 0.000 0.752 119 L CB -1.019 40.948 42.059 -0.154 0.000 0.896 119 L HN 0.966 nan 8.230 nan 0.000 0.433 120 A N -0.075 122.784 122.820 0.065 0.000 1.902 120 A HA -0.237 4.086 4.320 0.005 0.000 0.217 120 A C 2.150 179.801 177.584 0.111 0.000 1.181 120 A CA 1.778 53.949 52.037 0.223 0.000 0.623 120 A CB -0.448 18.696 19.000 0.239 0.000 0.818 120 A HN 0.455 nan 8.150 nan 0.000 0.443 121 E N -0.309 119.902 120.200 0.018 0.000 2.153 121 E HA -0.124 4.229 4.350 0.005 0.000 0.194 121 E C 1.893 178.415 176.600 -0.129 0.000 0.988 121 E CA 1.012 57.382 56.400 -0.050 0.000 0.811 121 E CB -0.256 29.389 29.700 -0.092 0.000 0.746 121 E HN 0.634 nan 8.360 nan 0.000 0.466 122 L N 0.066 121.210 121.223 -0.131 0.000 2.056 122 L HA -0.078 4.265 4.340 0.005 0.000 0.207 122 L C 2.553 179.274 176.870 -0.248 0.000 1.078 122 L CA 1.124 55.877 54.840 -0.146 0.000 0.749 122 L CB -0.599 41.399 42.059 -0.101 0.000 0.901 122 L HN 0.224 nan 8.230 nan 0.000 0.433 123 G N -0.282 108.298 108.800 -0.368 0.000 2.446 123 G HA2 -0.291 3.673 3.960 0.005 0.000 0.217 123 G HA3 -0.291 3.673 3.960 0.005 0.000 0.217 123 G C 1.770 175.995 174.900 -1.124 0.000 1.168 123 G CA 0.883 45.523 45.100 -0.767 0.000 0.771 123 G HN 0.463 nan 8.290 nan 0.000 0.551 124 A N 1.113 123.276 122.820 -1.095 0.000 1.902 124 A HA 0.242 4.565 4.320 0.005 0.000 0.217 124 A C 2.827 180.220 177.584 -0.318 0.000 1.181 124 A CA 2.412 53.941 52.037 -0.847 0.000 0.623 124 A CB -0.817 18.023 19.000 -0.268 0.000 0.818 124 A HN 0.828 nan 8.150 nan 0.000 0.443 125 A N -0.226 122.492 122.820 -0.171 0.000 1.898 125 A HA 0.199 4.522 4.320 0.005 0.000 0.216 125 A C 2.520 180.107 177.584 0.006 0.000 1.181 125 A CA 2.026 54.074 52.037 0.017 0.000 0.620 125 A CB -1.046 17.943 19.000 -0.018 0.000 0.819 125 A HN 1.052 nan 8.150 nan 0.000 0.442 126 A N -0.244 122.514 122.820 -0.104 0.000 1.883 126 A HA -0.064 4.260 4.320 0.005 0.000 0.217 126 A C 2.180 179.722 177.584 -0.071 0.000 1.186 126 A CA 1.633 53.627 52.037 -0.072 0.000 0.624 126 A CB -0.565 18.375 19.000 -0.101 0.000 0.822 126 A HN 0.472 nan 8.150 nan 0.000 0.444 127 L N -1.514 119.613 121.223 -0.160 0.000 2.162 127 L HA -0.114 4.229 4.340 0.005 0.000 0.205 127 L C 2.688 179.508 176.870 -0.084 0.000 1.086 127 L CA 1.138 55.916 54.840 -0.105 0.000 0.778 127 L CB -0.459 41.528 42.059 -0.119 0.000 0.928 127 L HN 0.471 nan 8.230 nan 0.000 0.446 128 Q N -1.544 118.183 119.800 -0.122 0.000 2.376 128 Q HA -0.018 4.325 4.340 0.005 0.000 0.206 128 Q C 0.940 176.645 176.000 -0.492 0.000 0.921 128 Q CA 0.821 56.478 55.803 -0.244 0.000 0.911 128 Q CB 0.479 29.075 28.738 -0.238 0.000 1.032 128 Q HN 0.503 nan 8.270 nan 0.000 0.510 129 Y N -1.313 118.975 120.300 -0.019 0.000 2.471 129 Y HA 0.236 4.789 4.550 0.006 0.000 0.249 129 Y C 0.664 176.566 175.900 0.004 0.000 1.116 129 Y CA -0.276 57.826 58.100 0.002 0.000 1.240 129 Y CB 1.220 39.686 38.460 0.010 0.000 1.251 129 Y HN -0.196 nan 8.280 nan 0.000 0.527 130 S N 1.854 117.603 115.700 0.082 0.000 3.631 130 S HA -0.216 4.257 4.470 0.005 0.000 0.366 130 S C -0.244 174.410 174.600 0.090 0.000 0.993 130 S CA 0.557 58.791 58.200 0.056 0.000 1.167 130 S CB -1.255 61.955 63.200 0.018 0.000 0.909 130 S HN 0.549 nan 8.310 nan 0.000 0.478 131 D N 0.836 121.299 120.400 0.104 0.000 2.358 131 D HA 0.141 4.784 4.640 0.005 0.000 0.258 131 D C 1.252 177.595 176.300 0.071 0.000 1.223 131 D CA -0.221 53.837 54.000 0.096 0.000 0.886 131 D CB 0.388 41.232 40.800 0.073 0.000 1.120 131 D HN 0.359 nan 8.370 nan 0.000 0.482 132 N N 2.142 120.899 118.700 0.094 0.000 2.270 132 N HA -0.103 4.640 4.740 0.005 0.000 0.181 132 N C 1.516 177.060 175.510 0.057 0.000 1.016 132 N CA 0.819 53.918 53.050 0.080 0.000 0.870 132 N CB -0.022 38.533 38.487 0.113 0.000 0.979 132 N HN 0.432 nan 8.380 nan 0.000 0.431 133 T N 0.911 115.496 114.554 0.051 0.000 2.746 133 T HA -0.067 4.286 4.350 0.005 0.000 0.267 133 T C 1.948 176.662 174.700 0.024 0.000 1.039 133 T CA 1.339 63.460 62.100 0.035 0.000 1.142 133 T CB -0.289 68.597 68.868 0.031 0.000 0.866 133 T HN 0.315 nan 8.240 nan 0.000 0.444 134 A N 1.566 124.396 122.820 0.016 0.000 1.877 134 A HA -0.123 4.200 4.320 0.005 0.000 0.216 134 A C 2.253 179.833 177.584 -0.006 0.000 1.186 134 A CA 2.072 54.104 52.037 -0.008 0.000 0.620 134 A CB -0.729 18.254 19.000 -0.029 0.000 0.822 134 A HN 0.444 nan 8.150 nan 0.000 0.443 135 M N 0.733 120.339 119.600 0.009 0.000 2.080 135 M HA -0.172 4.311 4.480 0.005 0.000 0.260 135 M C 1.371 177.690 176.300 0.033 0.000 1.068 135 M CA 2.174 57.487 55.300 0.021 0.000 1.109 135 M CB -0.874 31.748 32.600 0.036 0.000 1.342 135 M HN 0.397 nan 8.290 nan 0.000 0.405 136 N N 0.233 118.954 118.700 0.035 0.000 2.166 136 N HA -0.129 4.614 4.740 0.005 0.000 0.186 136 N C 1.544 177.078 175.510 0.039 0.000 1.019 136 N CA 1.159 54.232 53.050 0.038 0.000 0.856 136 N CB -0.376 38.133 38.487 0.036 0.000 0.993 136 N HN 0.388 nan 8.380 nan 0.000 0.426 137 K N 0.942 121.361 120.400 0.032 0.000 2.097 137 K HA 0.026 4.349 4.320 0.005 0.000 0.205 137 K C 2.146 178.782 176.600 0.061 0.000 1.050 137 K CA 0.415 56.725 56.287 0.038 0.000 0.938 137 K CB -0.477 32.033 32.500 0.017 0.000 0.718 137 K HN 0.264 nan 8.250 nan 0.000 0.442 138 L N 0.484 121.733 121.223 0.043 0.000 2.017 138 L HA -0.145 4.199 4.340 0.005 0.000 0.208 138 L C 2.455 179.383 176.870 0.095 0.000 1.073 138 L CA 1.090 55.967 54.840 0.062 0.000 0.745 138 L CB -0.516 41.556 42.059 0.021 0.000 0.894 138 L HN 0.051 nan 8.230 nan 0.000 0.432 139 I N 0.061 120.674 120.570 0.071 0.000 2.163 139 I HA -0.302 3.871 4.170 0.005 0.000 0.243 139 I C 2.837 178.988 176.117 0.057 0.000 1.085 139 I CA 1.268 62.609 61.300 0.067 0.000 1.347 139 I CB -0.515 37.522 38.000 0.062 0.000 1.044 139 I HN 0.212 nan 8.210 nan 0.000 0.408 140 A N 0.199 123.054 122.820 0.059 0.000 1.902 140 A HA -0.311 4.012 4.320 0.005 0.000 0.217 140 A C 2.202 179.807 177.584 0.034 0.000 1.181 140 A CA 2.194 54.257 52.037 0.043 0.000 0.623 140 A CB -1.051 17.976 19.000 0.046 0.000 0.818 140 A HN 0.571 nan 8.150 nan 0.000 0.443 141 H N -0.026 119.049 119.070 0.008 0.000 2.352 141 H HA -0.050 4.509 4.556 0.005 0.000 0.299 141 H C 1.631 176.963 175.328 0.006 0.000 1.097 141 H CA 2.064 58.115 56.048 0.006 0.000 1.311 141 H CB -0.313 29.449 29.762 0.001 0.000 1.377 141 H HN 0.364 nan 8.280 nan 0.000 0.504 142 L N -1.113 120.048 121.223 -0.103 0.000 2.275 142 L HA 0.050 4.393 4.340 0.005 0.000 0.215 142 L C 1.799 178.608 176.870 -0.101 0.000 1.119 142 L CA 0.909 55.684 54.840 -0.107 0.000 0.790 142 L CB -0.064 42.005 42.059 0.016 0.000 0.919 142 L HN 0.729 nan 8.230 nan 0.000 0.443 143 G N -0.934 107.824 108.800 -0.070 0.000 2.143 143 G HA2 0.082 4.045 3.960 0.005 0.000 0.175 143 G HA3 0.082 4.045 3.960 0.005 0.000 0.175 143 G C 0.415 175.314 174.900 -0.002 0.000 1.004 143 G CA -0.263 44.812 45.100 -0.041 0.000 0.671 143 G HN 0.837 nan 8.290 nan 0.000 0.512 144 G N -1.546 107.264 108.800 0.017 0.000 2.392 144 G HA2 0.389 4.352 3.960 0.005 0.000 0.677 144 G HA3 0.389 4.352 3.960 0.005 0.000 0.677 144 G C -1.366 173.567 174.900 0.055 0.000 1.334 144 G CA 0.158 45.278 45.100 0.033 0.000 0.961 144 G HN 0.338 nan 8.290 nan 0.000 0.616 145 P HA -0.045 nan 4.420 nan 0.000 0.216 145 P C 1.616 178.982 177.300 0.109 0.000 1.150 145 P CA 1.860 65.012 63.100 0.087 0.000 0.843 145 P CB -0.016 31.722 31.700 0.063 0.000 0.787 146 D N -0.420 120.029 120.400 0.083 0.000 2.218 146 D HA -0.187 4.456 4.640 0.005 0.000 0.204 146 D C 1.273 177.637 176.300 0.107 0.000 0.976 146 D CA 1.150 55.204 54.000 0.090 0.000 0.853 146 D CB -0.482 40.354 40.800 0.060 0.000 0.939 146 D HN 0.119 nan 8.370 nan 0.000 0.481 147 K N 0.706 121.163 120.400 0.095 0.000 2.217 147 K HA 0.018 4.341 4.320 0.005 0.000 0.202 147 K C 2.415 179.103 176.600 0.147 0.000 1.051 147 K CA 0.267 56.612 56.287 0.097 0.000 0.952 147 K CB -0.474 32.061 32.500 0.057 0.000 0.736 147 K HN 0.208 nan 8.250 nan 0.000 0.453 148 V N 1.410 121.429 119.914 0.174 0.000 2.358 148 V HA -0.185 3.939 4.120 0.005 0.000 0.246 148 V C 2.172 178.438 176.094 0.288 0.000 1.047 148 V CA 1.994 64.436 62.300 0.236 0.000 1.035 148 V CB -0.932 31.055 31.823 0.274 0.000 0.658 148 V HN 0.292 nan 8.190 nan 0.000 0.452 149 T N 0.836 115.592 114.554 0.338 0.000 2.684 149 T HA -0.206 4.147 4.350 0.005 0.000 0.267 149 T C 2.100 176.910 174.700 0.183 0.000 1.036 149 T CA 1.786 64.094 62.100 0.348 0.000 1.148 149 T CB -0.483 68.538 68.868 0.255 0.000 0.863 149 T HN 0.573 nan 8.240 nan 0.000 0.436 150 A N 1.027 123.937 122.820 0.149 0.000 1.933 150 A HA -0.042 4.281 4.320 0.005 0.000 0.218 150 A C 2.015 179.657 177.584 0.096 0.000 1.175 150 A CA 1.411 53.511 52.037 0.104 0.000 0.628 150 A CB -0.953 18.107 19.000 0.099 0.000 0.814 150 A HN 0.487 nan 8.150 nan 0.000 0.444 151 F N 1.121 121.068 119.950 -0.006 0.000 2.102 151 F HA -0.063 4.467 4.527 0.006 0.000 0.298 151 F C 2.494 178.240 175.800 -0.090 0.000 1.105 151 F CA 1.110 59.086 58.000 -0.041 0.000 1.239 151 F CB -0.619 38.355 39.000 -0.043 0.000 0.991 151 F HN 0.247 nan 8.300 nan 0.000 0.474 152 A N 0.710 123.340 122.820 -0.317 0.000 1.908 152 A HA -0.228 4.096 4.320 0.005 0.000 0.218 152 A C 2.339 179.752 177.584 -0.285 0.000 1.181 152 A CA 1.956 53.718 52.037 -0.459 0.000 0.627 152 A CB -0.805 17.883 19.000 -0.519 0.000 0.818 152 A HN 0.481 nan 8.150 nan 0.000 0.445 153 R N 0.123 120.546 120.500 -0.129 0.000 2.096 153 R HA -0.112 4.231 4.340 0.005 0.000 0.235 153 R C 2.543 178.772 176.300 -0.120 0.000 1.127 153 R CA 1.540 57.595 56.100 -0.075 0.000 0.968 153 R CB -0.401 29.896 30.300 -0.006 0.000 0.861 153 R HN 0.727 nan 8.270 nan 0.000 0.440 154 S N 0.680 116.280 115.700 -0.166 0.000 2.442 154 S HA -0.065 4.408 4.470 0.005 0.000 0.236 154 S C 1.682 176.156 174.600 -0.209 0.000 1.007 154 S CA 0.877 58.984 58.200 -0.154 0.000 0.965 154 S CB -0.165 62.966 63.200 -0.114 0.000 0.773 154 S HN 0.280 nan 8.310 nan 0.000 0.504 155 L N 0.675 121.708 121.223 -0.316 0.000 2.592 155 L HA 0.362 4.705 4.340 0.005 0.000 0.227 155 L C 1.764 178.537 176.870 -0.162 0.000 1.127 155 L CA 0.288 54.966 54.840 -0.270 0.000 0.884 155 L CB -0.606 41.219 42.059 -0.390 0.000 1.065 155 L HN 0.584 nan 8.230 nan 0.000 0.457 156 G N 0.201 108.926 108.800 -0.126 0.000 2.141 156 G HA2 -0.262 3.701 3.960 0.005 0.000 0.242 156 G HA3 -0.262 3.701 3.960 0.005 0.000 0.242 156 G C 0.003 174.869 174.900 -0.057 0.000 0.982 156 G CA 0.055 45.110 45.100 -0.075 0.000 0.662 156 G HN 0.377 nan 8.290 nan 0.000 0.527 157 D N 0.803 121.160 120.400 -0.072 0.000 2.380 157 D HA 0.364 5.008 4.640 0.005 0.000 0.230 157 D C 1.256 177.570 176.300 0.023 0.000 1.154 157 D CA -0.283 53.704 54.000 -0.022 0.000 0.859 157 D CB 0.443 41.218 40.800 -0.041 0.000 1.045 157 D HN 0.527 nan 8.370 nan 0.000 0.495 158 E N 1.508 121.728 120.200 0.034 0.000 2.489 158 E HA 0.021 4.375 4.350 0.005 0.000 0.193 158 E C 0.763 177.404 176.600 0.068 0.000 1.057 158 E CA 0.313 56.738 56.400 0.042 0.000 0.866 158 E CB 0.649 30.365 29.700 0.026 0.000 0.916 158 E HN 0.386 nan 8.360 nan 0.000 0.500 159 T N 0.176 114.791 114.554 0.102 0.000 3.085 159 T HA 0.051 4.404 4.350 0.005 0.000 0.241 159 T C 0.284 175.074 174.700 0.150 0.000 0.988 159 T CA -0.440 61.724 62.100 0.108 0.000 1.117 159 T CB -0.088 68.842 68.868 0.104 0.000 0.978 159 T HN 0.099 nan 8.240 nan 0.000 0.454 160 F N 5.278 125.253 119.950 0.042 0.000 2.629 160 F HA 0.200 4.730 4.527 0.005 0.000 0.377 160 F C 0.576 176.404 175.800 0.046 0.000 1.101 160 F CA -0.337 57.696 58.000 0.055 0.000 1.301 160 F CB 0.402 39.433 39.000 0.053 0.000 1.062 160 F HN 0.067 nan 8.300 nan 0.000 0.583 161 R N 6.011 126.239 120.500 -0.453 0.000 2.548 161 R HA 0.665 5.008 4.340 0.005 0.000 0.280 161 R C -2.395 173.585 176.300 -0.532 0.000 1.061 161 R CA -1.219 54.718 56.100 -0.273 0.000 0.915 161 R CB 1.405 31.647 30.300 -0.096 0.000 1.210 161 R HN 0.648 nan 8.270 nan 0.000 0.442 162 L N 2.439 123.528 121.223 -0.224 0.000 2.313 162 L HA 0.421 4.764 4.340 0.005 0.000 0.283 162 L C -0.302 176.561 176.870 -0.012 0.000 1.013 162 L CA 0.131 54.906 54.840 -0.108 0.000 0.816 162 L CB 1.700 43.826 42.059 0.113 0.000 1.236 162 L HN 0.828 nan 8.230 nan 0.000 0.419 163 D N 3.289 123.671 120.400 -0.031 0.000 2.469 163 D HA 0.187 4.830 4.640 0.005 0.000 0.240 163 D C 0.215 176.517 176.300 0.004 0.000 1.087 163 D CA 0.223 54.217 54.000 -0.010 0.000 0.876 163 D CB 1.077 41.860 40.800 -0.028 0.000 1.160 163 D HN 0.430 nan 8.370 nan 0.000 0.497 164 R N 0.491 120.994 120.500 0.004 0.000 2.867 164 R HA 0.389 4.733 4.340 0.005 0.000 0.268 164 R C -0.021 176.294 176.300 0.025 0.000 1.014 164 R CA -0.529 55.579 56.100 0.013 0.000 0.946 164 R CB 1.930 32.233 30.300 0.006 0.000 1.208 164 R HN -0.060 nan 8.270 nan 0.000 0.477 165 T N -1.399 113.172 114.554 0.029 0.000 2.770 165 T HA 0.600 4.953 4.350 0.005 0.000 0.281 165 T C 0.385 175.107 174.700 0.036 0.000 0.981 165 T CA -0.811 61.311 62.100 0.036 0.000 0.955 165 T CB 1.022 69.910 68.868 0.034 0.000 1.060 165 T HN 0.587 nan 8.240 nan 0.000 0.531 166 A N 1.685 124.530 122.820 0.042 0.000 2.316 166 A HA 0.581 4.904 4.320 0.005 0.000 0.284 166 A C -1.413 176.201 177.584 0.050 0.000 1.115 166 A CA -1.763 50.303 52.037 0.049 0.000 0.812 166 A CB 0.212 19.246 19.000 0.057 0.000 1.064 166 A HN 0.779 nan 8.150 nan 0.000 0.489 167 P HA 0.008 nan 4.420 nan 0.000 0.261 167 P C 1.086 178.417 177.300 0.050 0.000 1.268 167 P CA 0.936 64.076 63.100 0.068 0.000 0.833 167 P CB -0.000 31.758 31.700 0.097 0.000 1.231 168 T N -1.102 113.475 114.554 0.039 0.000 3.007 168 T HA -0.130 4.223 4.350 0.005 0.000 0.270 168 T C 1.709 176.421 174.700 0.021 0.000 1.107 168 T CA 0.856 62.974 62.100 0.030 0.000 1.118 168 T CB -1.305 67.577 68.868 0.024 0.000 0.889 168 T HN 0.085 nan 8.240 nan 0.000 0.506 169 L N -0.131 121.103 121.223 0.018 0.000 2.549 169 L HA 0.252 4.595 4.340 0.005 0.000 0.230 169 L C 1.343 178.212 176.870 -0.003 0.000 1.162 169 L CA 1.179 56.020 54.840 0.002 0.000 0.834 169 L CB -1.007 41.054 42.059 0.003 0.000 0.947 169 L HN 0.112 nan 8.230 nan 0.000 0.452 170 N N -0.070 118.638 118.700 0.013 0.000 2.235 170 N HA 0.012 4.755 4.740 0.005 0.000 0.209 170 N C 1.375 176.905 175.510 0.034 0.000 1.122 170 N CA 0.888 53.946 53.050 0.013 0.000 0.845 170 N CB 0.135 38.632 38.487 0.016 0.000 1.004 170 N HN 0.646 nan 8.380 nan 0.000 0.499 171 T N -1.315 113.262 114.554 0.039 0.000 2.833 171 T HA -0.041 4.312 4.350 0.005 0.000 0.269 171 T C 1.290 176.058 174.700 0.114 0.000 1.054 171 T CA 0.940 63.085 62.100 0.075 0.000 1.135 171 T CB -0.215 68.689 68.868 0.061 0.000 0.869 171 T HN 0.227 nan 8.240 nan 0.000 0.466 172 A N 0.762 123.603 122.820 0.035 0.000 2.745 172 A HA -0.124 4.199 4.320 0.005 0.000 0.296 172 A C 0.317 177.823 177.584 -0.129 0.000 1.500 172 A CA 0.604 52.636 52.037 -0.008 0.000 0.766 172 A CB -2.747 16.279 19.000 0.042 0.000 1.030 172 A HN 0.743 nan 8.150 nan 0.000 0.489 173 I N 0.435 120.891 120.570 -0.189 0.000 2.556 173 I HA 0.215 4.388 4.170 0.005 0.000 0.284 173 I C -1.732 174.089 176.117 -0.494 0.000 1.114 173 I CA -1.876 59.145 61.300 -0.465 0.000 1.418 173 I CB 0.590 38.476 38.000 -0.189 0.000 1.394 173 I HN 0.119 nan 8.210 nan 0.000 0.552 174 P HA 0.029 nan 4.420 nan 0.000 0.264 174 P C 0.803 177.937 177.300 -0.276 0.000 1.193 174 P CA 0.680 63.526 63.100 -0.424 0.000 0.763 174 P CB 0.601 32.058 31.700 -0.405 0.000 0.810 175 G N 2.081 110.746 108.800 -0.225 0.000 2.205 175 G HA2 -0.244 3.719 3.960 0.005 0.000 0.261 175 G HA3 -0.244 3.719 3.960 0.005 0.000 0.261 175 G C 0.220 175.038 174.900 -0.137 0.000 0.980 175 G CA 0.060 45.060 45.100 -0.166 0.000 0.632 175 G HN 0.638 nan 8.290 nan 0.000 0.533 176 D N 1.206 121.517 120.400 -0.148 0.000 2.348 176 D HA 0.387 5.030 4.640 0.005 0.000 0.253 176 D C -0.121 176.119 176.300 -0.101 0.000 1.161 176 D CA -1.512 52.422 54.000 -0.111 0.000 0.876 176 D CB 1.423 42.157 40.800 -0.109 0.000 1.160 176 D HN 0.204 nan 8.370 nan 0.000 0.459 177 P HA 0.010 nan 4.420 nan 0.000 0.236 177 P C 0.089 177.343 177.300 -0.076 0.000 1.177 177 P CA 0.082 63.138 63.100 -0.073 0.000 0.773 177 P CB 0.459 32.125 31.700 -0.057 0.000 0.878 178 R N 1.825 122.281 120.500 -0.072 0.000 2.570 178 R HA 0.034 4.377 4.340 0.005 0.000 0.277 178 R C 0.224 176.465 176.300 -0.098 0.000 1.039 178 R CA 0.205 56.261 56.100 -0.074 0.000 1.065 178 R CB -0.358 29.910 30.300 -0.054 0.000 0.964 178 R HN 0.125 nan 8.270 nan 0.000 0.428 179 D N 0.364 120.683 120.400 -0.134 0.000 2.746 179 D HA -0.150 4.493 4.640 0.005 0.000 0.236 179 D C -0.242 175.946 176.300 -0.188 0.000 1.129 179 D CA 1.674 55.567 54.000 -0.179 0.000 0.691 179 D CB -1.106 39.627 40.800 -0.110 0.000 1.077 179 D HN 0.740 nan 8.370 nan 0.000 0.432 180 T N -3.757 110.682 114.554 -0.191 0.000 2.930 180 T HA 0.756 5.109 4.350 0.005 0.000 0.290 180 T C 0.047 174.687 174.700 -0.100 0.000 1.052 180 T CA -0.431 61.601 62.100 -0.114 0.000 1.017 180 T CB 3.569 72.399 68.868 -0.063 0.000 1.137 180 T HN 0.054 nan 8.240 nan 0.000 0.511 181 T N -0.079 114.511 114.554 0.059 0.000 2.671 181 T HA 0.708 5.061 4.350 0.005 0.000 0.300 181 T C -0.979 173.881 174.700 0.267 0.000 1.238 181 T CA -0.193 62.000 62.100 0.155 0.000 1.020 181 T CB 1.308 70.313 68.868 0.229 0.000 1.503 181 T HN 1.228 nan 8.240 nan 0.000 0.497 182 T N 0.125 114.825 114.554 0.243 0.000 2.945 182 T HA 0.590 4.943 4.350 0.005 0.000 0.286 182 T C -2.152 172.652 174.700 0.174 0.000 1.025 182 T CA -1.752 60.506 62.100 0.264 0.000 1.039 182 T CB 1.349 70.318 68.868 0.168 0.000 1.068 182 T HN 0.263 nan 8.240 nan 0.000 0.497 183 P HA -0.064 nan 4.420 nan 0.000 0.215 183 P C 1.657 178.900 177.300 -0.095 0.000 1.153 183 P CA 0.357 63.354 63.100 -0.172 0.000 0.853 183 P CB -0.002 31.584 31.700 -0.189 0.000 0.788 184 L N -0.349 120.866 121.223 -0.013 0.000 2.056 184 L HA -0.053 4.290 4.340 0.005 0.000 0.207 184 L C 2.225 179.093 176.870 -0.003 0.000 1.078 184 L CA 2.005 56.837 54.840 -0.012 0.000 0.749 184 L CB -1.601 40.463 42.059 0.009 0.000 0.901 184 L HN -0.126 nan 8.230 nan 0.000 0.433 185 A N -0.878 121.961 122.820 0.032 0.000 1.902 185 A HA -0.265 4.058 4.320 0.005 0.000 0.217 185 A C 2.316 179.925 177.584 0.043 0.000 1.181 185 A CA 2.270 54.335 52.037 0.047 0.000 0.623 185 A CB -0.683 18.371 19.000 0.089 0.000 0.818 185 A HN 0.522 nan 8.150 nan 0.000 0.443 186 M N -0.104 119.524 119.600 0.047 0.000 2.200 186 M HA 0.083 4.566 4.480 0.005 0.000 0.265 186 M C 2.126 178.411 176.300 -0.024 0.000 1.066 186 M CA 1.401 56.728 55.300 0.044 0.000 1.127 186 M CB -0.602 32.031 32.600 0.054 0.000 1.379 186 M HN 0.380 nan 8.290 nan 0.000 0.420 187 A N -0.532 122.248 122.820 -0.068 0.000 1.902 187 A HA -0.221 4.102 4.320 0.005 0.000 0.217 187 A C 2.049 179.596 177.584 -0.061 0.000 1.181 187 A CA 1.835 53.824 52.037 -0.080 0.000 0.623 187 A CB -0.757 18.187 19.000 -0.094 0.000 0.818 187 A HN 0.657 nan 8.150 nan 0.000 0.443 188 Q N -0.910 118.863 119.800 -0.045 0.000 2.061 188 Q HA -0.138 4.206 4.340 0.005 0.000 0.204 188 Q C 2.189 178.162 176.000 -0.044 0.000 0.984 188 Q CA 2.077 57.855 55.803 -0.043 0.000 0.846 188 Q CB -0.429 28.291 28.738 -0.031 0.000 0.902 188 Q HN 0.661 nan 8.270 nan 0.000 0.421 189 T N 1.222 115.755 114.554 -0.035 0.000 2.821 189 T HA -0.101 4.252 4.350 0.005 0.000 0.267 189 T C 1.717 176.397 174.700 -0.034 0.000 1.046 189 T CA 0.745 62.817 62.100 -0.047 0.000 1.139 189 T CB -0.192 68.642 68.868 -0.055 0.000 0.871 189 T HN 0.098 nan 8.240 nan 0.000 0.454 190 L N 1.558 122.768 121.223 -0.022 0.000 2.083 190 L HA 0.027 4.370 4.340 0.005 0.000 0.209 190 L C 2.335 179.183 176.870 -0.037 0.000 1.083 190 L CA 1.803 56.634 54.840 -0.014 0.000 0.752 190 L CB -0.521 41.527 42.059 -0.018 0.000 0.899 190 L HN 0.093 nan 8.230 nan 0.000 0.433 191 K N -0.738 119.625 120.400 -0.062 0.000 2.009 191 K HA -0.217 4.106 4.320 0.005 0.000 0.210 191 K C 1.956 178.525 176.600 -0.053 0.000 1.049 191 K CA 1.734 57.974 56.287 -0.079 0.000 0.929 191 K CB -0.141 32.305 32.500 -0.090 0.000 0.714 191 K HN 0.381 nan 8.250 nan 0.000 0.440 192 N N 1.012 119.685 118.700 -0.045 0.000 2.104 192 N HA -0.165 4.578 4.740 0.005 0.000 0.190 192 N C 1.917 177.419 175.510 -0.014 0.000 1.024 192 N CA 1.160 54.188 53.050 -0.036 0.000 0.853 192 N CB -0.258 38.198 38.487 -0.052 0.000 1.008 192 N HN 0.218 nan 8.380 nan 0.000 0.424 193 L N 0.384 121.607 121.223 -0.000 0.000 2.046 193 L HA -0.142 4.201 4.340 0.005 0.000 0.208 193 L C 2.358 179.258 176.870 0.049 0.000 1.077 193 L CA 1.637 56.502 54.840 0.041 0.000 0.747 193 L CB -0.587 41.512 42.059 0.067 0.000 0.896 193 L HN 0.356 nan 8.230 nan 0.000 0.432 194 T N -4.154 110.422 114.554 0.037 0.000 3.040 194 T HA 0.129 4.482 4.350 0.005 0.000 0.252 194 T C 1.444 176.184 174.700 0.066 0.000 1.064 194 T CA 0.234 62.373 62.100 0.066 0.000 1.110 194 T CB 0.173 69.082 68.868 0.067 0.000 0.921 194 T HN 0.204 nan 8.240 nan 0.000 0.480 195 L N -0.199 121.032 121.223 0.014 0.000 3.039 195 L HA 0.551 4.894 4.340 0.005 0.000 0.269 195 L C 1.334 178.201 176.870 -0.005 0.000 1.169 195 L CA -0.213 54.630 54.840 0.006 0.000 0.986 195 L CB 0.793 42.818 42.059 -0.057 0.000 1.377 195 L HN 0.447 nan 8.230 nan 0.000 0.575 196 G N 0.297 109.092 108.800 -0.008 0.000 3.247 196 G HA2 0.221 4.184 3.960 0.005 0.000 0.199 196 G HA3 0.221 4.184 3.960 0.005 0.000 0.199 196 G C 0.211 175.106 174.900 -0.008 0.000 1.172 196 G CA -0.184 44.907 45.100 -0.015 0.000 0.844 196 G HN 0.095 nan 8.290 nan 0.000 0.619 197 K N -0.357 120.034 120.400 -0.015 0.000 2.444 197 K HA 0.462 4.785 4.320 0.005 0.000 0.193 197 K C 1.777 178.373 176.600 -0.005 0.000 1.024 197 K CA 0.884 57.165 56.287 -0.011 0.000 1.077 197 K CB 0.664 33.153 32.500 -0.018 0.000 0.833 197 K HN 0.283 nan 8.250 nan 0.000 0.517 198 A N 1.719 124.538 122.820 -0.002 0.000 1.873 198 A HA 0.099 4.422 4.320 0.005 0.000 0.215 198 A C 1.021 178.642 177.584 0.061 0.000 1.186 198 A CA 0.668 52.711 52.037 0.010 0.000 0.616 198 A CB -0.190 18.815 19.000 0.008 0.000 0.823 198 A HN 0.273 nan 8.150 nan 0.000 0.442 199 L N -1.538 119.721 121.223 0.060 0.000 2.333 199 L HA 0.645 4.989 4.340 0.005 0.000 0.269 199 L C 0.556 177.444 176.870 0.029 0.000 1.010 199 L CA -0.996 53.882 54.840 0.064 0.000 0.818 199 L CB 1.715 43.813 42.059 0.065 0.000 1.306 199 L HN 0.251 nan 8.230 nan 0.000 0.430 200 A N 0.850 123.682 122.820 0.019 0.000 2.492 200 A HA 0.063 4.386 4.320 0.005 0.000 0.236 200 A C 1.118 178.695 177.584 -0.011 0.000 1.078 200 A CA -0.093 51.944 52.037 0.001 0.000 0.773 200 A CB 0.185 19.181 19.000 -0.007 0.000 1.023 200 A HN 0.862 nan 8.150 nan 0.000 0.504 201 E N 0.884 121.073 120.200 -0.018 0.000 2.038 201 E HA -0.154 4.199 4.350 0.005 0.000 0.195 201 E C 2.080 178.654 176.600 -0.043 0.000 1.000 201 E CA 2.163 58.548 56.400 -0.025 0.000 0.803 201 E CB -0.839 28.847 29.700 -0.025 0.000 0.750 201 E HN 0.809 nan 8.360 nan 0.000 0.448 202 T N 1.717 116.240 114.554 -0.053 0.000 2.788 202 T HA -0.155 4.198 4.350 0.005 0.000 0.268 202 T C 1.933 176.569 174.700 -0.108 0.000 1.044 202 T CA 1.446 63.499 62.100 -0.079 0.000 1.139 202 T CB -0.126 68.697 68.868 -0.075 0.000 0.867 202 T HN 0.080 nan 8.240 nan 0.000 0.454 203 Q N 0.720 120.468 119.800 -0.087 0.000 2.046 203 Q HA 0.040 4.383 4.340 0.005 0.000 0.200 203 Q C 2.362 178.306 176.000 -0.093 0.000 0.975 203 Q CA 1.215 56.959 55.803 -0.099 0.000 0.836 203 Q CB -0.268 28.442 28.738 -0.047 0.000 0.896 203 Q HN 0.401 nan 8.270 nan 0.000 0.428 204 R N 0.081 120.553 120.500 -0.046 0.000 2.083 204 R HA -0.149 4.194 4.340 0.005 0.000 0.237 204 R C 2.034 178.307 176.300 -0.045 0.000 1.137 204 R CA 1.466 57.554 56.100 -0.018 0.000 0.951 204 R CB -0.360 29.943 30.300 0.005 0.000 0.851 204 R HN 0.297 nan 8.270 nan 0.000 0.434 205 A N 0.465 123.240 122.820 -0.076 0.000 1.933 205 A HA -0.236 4.087 4.320 0.005 0.000 0.218 205 A C 2.058 179.532 177.584 -0.183 0.000 1.175 205 A CA 1.613 53.589 52.037 -0.101 0.000 0.628 205 A CB -0.551 18.388 19.000 -0.101 0.000 0.814 205 A HN 0.474 nan 8.150 nan 0.000 0.444 206 Q N -0.539 119.094 119.800 -0.279 0.000 2.084 206 Q HA -0.130 4.213 4.340 0.005 0.000 0.202 206 Q C 1.846 177.483 176.000 -0.605 0.000 0.978 206 Q CA 1.765 57.239 55.803 -0.548 0.000 0.844 206 Q CB -0.537 27.792 28.738 -0.683 0.000 0.898 206 Q HN 0.502 nan 8.270 nan 0.000 0.426 207 L N -0.560 120.488 121.223 -0.292 0.000 2.012 207 L HA -0.119 4.224 4.340 0.005 0.000 0.210 207 L C 2.120 179.039 176.870 0.081 0.000 1.073 207 L CA 1.602 56.441 54.840 -0.001 0.000 0.748 207 L CB -0.783 41.330 42.059 0.089 0.000 0.891 207 L HN 0.171 nan 8.230 nan 0.000 0.431 208 V N -0.701 119.235 119.914 0.037 0.000 2.343 208 V HA -0.312 3.811 4.120 0.005 0.000 0.247 208 V C 2.487 178.606 176.094 0.042 0.000 1.051 208 V CA 2.215 64.575 62.300 0.101 0.000 1.036 208 V CB -1.022 30.861 31.823 0.102 0.000 0.654 208 V HN 0.559 nan 8.190 nan 0.000 0.451 209 T N -1.215 113.302 114.554 -0.063 0.000 2.684 209 T HA -0.232 4.121 4.350 0.005 0.000 0.267 209 T C 1.570 176.328 174.700 0.097 0.000 1.036 209 T CA 1.807 63.871 62.100 -0.059 0.000 1.148 209 T CB -0.336 68.434 68.868 -0.165 0.000 0.863 209 T HN 0.505 nan 8.240 nan 0.000 0.436 210 W N 1.343 122.653 121.300 0.016 0.000 2.354 210 W HA 0.063 4.726 4.660 0.005 0.000 0.315 210 W C 2.175 178.708 176.519 0.024 0.000 1.206 210 W CA 0.287 57.645 57.345 0.020 0.000 1.290 210 W CB -1.415 28.061 29.460 0.027 0.000 1.152 210 W HN 0.282 nan 8.180 nan 0.000 0.489 211 L N 0.169 121.564 121.223 0.288 0.000 2.046 211 L HA -0.225 4.118 4.340 0.005 0.000 0.208 211 L C 2.408 179.371 176.870 0.155 0.000 1.077 211 L CA 1.464 56.423 54.840 0.199 0.000 0.747 211 L CB -0.866 41.318 42.059 0.209 0.000 0.896 211 L HN -0.080 nan 8.230 nan 0.000 0.432 212 K N -0.102 120.381 120.400 0.139 0.000 2.147 212 K HA -0.097 4.226 4.320 0.005 0.000 0.205 212 K C 1.800 178.439 176.600 0.064 0.000 1.049 212 K CA 1.202 57.542 56.287 0.088 0.000 0.936 212 K CB -0.332 32.167 32.500 -0.001 0.000 0.722 212 K HN 0.387 nan 8.250 nan 0.000 0.446 213 G N 1.094 109.938 108.800 0.074 0.000 3.181 213 G HA2 -0.106 3.858 3.960 0.005 0.000 0.219 213 G HA3 -0.106 3.858 3.960 0.005 0.000 0.219 213 G C 0.122 175.014 174.900 -0.013 0.000 1.182 213 G CA -0.403 44.724 45.100 0.045 0.000 0.791 213 G HN 0.165 nan 8.290 nan 0.000 0.537 214 N N 0.886 119.582 118.700 -0.006 0.000 2.412 214 N HA 0.039 4.782 4.740 0.005 0.000 0.254 214 N C 1.659 177.097 175.510 -0.119 0.000 1.232 214 N CA 1.007 54.012 53.050 -0.074 0.000 0.880 214 N CB 1.085 39.563 38.487 -0.016 0.000 1.076 214 N HN 0.051 nan 8.380 nan 0.000 0.458 215 T N -1.975 112.436 114.554 -0.238 0.000 3.022 215 T HA 0.001 4.354 4.350 0.005 0.000 0.250 215 T C 1.285 175.919 174.700 -0.109 0.000 1.060 215 T CA 0.727 62.706 62.100 -0.201 0.000 1.013 215 T CB -0.474 68.183 68.868 -0.353 0.000 0.982 215 T HN 0.552 nan 8.240 nan 0.000 0.508 216 T N -1.926 112.572 114.554 -0.093 0.000 3.086 216 T HA 0.364 4.717 4.350 0.005 0.000 0.250 216 T C 1.718 176.409 174.700 -0.015 0.000 1.074 216 T CA 0.346 62.421 62.100 -0.042 0.000 0.988 216 T CB -0.042 68.804 68.868 -0.037 0.000 0.988 216 T HN 0.378 nan 8.240 nan 0.000 0.530 217 G N 0.402 109.197 108.800 -0.009 0.000 3.393 217 G HA2 0.256 4.219 3.960 0.005 0.000 0.255 217 G HA3 0.256 4.219 3.960 0.005 0.000 0.255 217 G C 1.245 176.153 174.900 0.015 0.000 1.097 217 G CA 0.020 45.126 45.100 0.010 0.000 0.780 217 G HN 0.450 nan 8.290 nan 0.000 0.540 218 S N 1.048 116.754 115.700 0.009 0.000 2.383 218 S HA -0.080 4.393 4.470 0.005 0.000 0.229 218 S C 2.450 177.055 174.600 0.009 0.000 1.030 218 S CA 1.219 59.426 58.200 0.012 0.000 1.002 218 S CB -0.013 63.193 63.200 0.010 0.000 0.829 218 S HN 0.524 nan 8.310 nan 0.000 0.467 219 A N 0.439 123.263 122.820 0.006 0.000 2.275 219 A HA 0.407 4.730 4.320 0.005 0.000 0.212 219 A C 1.555 179.138 177.584 -0.002 0.000 1.201 219 A CA 0.010 52.047 52.037 0.000 0.000 0.843 219 A CB 0.021 19.021 19.000 -0.001 0.000 0.873 219 A HN 0.341 nan 8.150 nan 0.000 0.492 220 S N -0.690 115.014 115.700 0.006 0.000 3.997 220 S HA 0.325 4.799 4.470 0.005 0.000 0.204 220 S C 1.509 176.115 174.600 0.009 0.000 1.001 220 S CA -0.059 58.146 58.200 0.007 0.000 1.662 220 S CB -0.385 62.828 63.200 0.021 0.000 0.765 220 S HN 0.315 nan 8.310 nan 0.000 0.681 221 I N 1.704 122.287 120.570 0.022 0.000 2.194 221 I HA -0.260 3.913 4.170 0.005 0.000 0.246 221 I C 2.649 178.788 176.117 0.038 0.000 1.093 221 I CA 1.433 62.751 61.300 0.029 0.000 1.355 221 I CB -0.367 37.658 38.000 0.041 0.000 1.046 221 I HN 0.357 nan 8.210 nan 0.000 0.413 222 R N 0.544 121.072 120.500 0.046 0.000 2.117 222 R HA -0.195 4.148 4.340 0.005 0.000 0.243 222 R C 2.301 178.613 176.300 0.019 0.000 1.143 222 R CA 1.586 57.718 56.100 0.052 0.000 0.968 222 R CB -0.498 29.834 30.300 0.052 0.000 0.863 222 R HN 0.413 nan 8.270 nan 0.000 0.444 223 A N 0.162 122.985 122.820 0.004 0.000 2.119 223 A HA 0.002 4.325 4.320 0.005 0.000 0.217 223 A C 1.993 179.558 177.584 -0.032 0.000 1.153 223 A CA 1.338 53.366 52.037 -0.015 0.000 0.692 223 A CB -0.299 18.692 19.000 -0.015 0.000 0.799 223 A HN 0.451 nan 8.150 nan 0.000 0.458 224 G N -1.021 107.762 108.800 -0.027 0.000 3.042 224 G HA2 0.426 4.389 3.960 0.005 0.000 0.212 224 G HA3 0.426 4.389 3.960 0.005 0.000 0.212 224 G C 0.316 175.173 174.900 -0.072 0.000 1.166 224 G CA -0.136 44.939 45.100 -0.042 0.000 0.767 224 G HN 0.354 nan 8.290 nan 0.000 0.546 225 L N -0.022 121.146 121.223 -0.091 0.000 2.319 225 L HA 0.436 4.779 4.340 0.005 0.000 0.267 225 L C -2.281 174.394 176.870 -0.326 0.000 1.011 225 L CA -2.377 52.335 54.840 -0.214 0.000 0.818 225 L CB 1.856 43.896 42.059 -0.031 0.000 1.316 225 L HN -0.212 nan 8.230 nan 0.000 0.432 226 P HA 0.016 nan 4.420 nan 0.000 0.264 226 P C -0.097 177.036 177.300 -0.279 0.000 1.183 226 P CA 0.148 62.912 63.100 -0.560 0.000 0.763 226 P CB 0.499 31.582 31.700 -1.028 0.000 0.807 227 K N 1.081 121.399 120.400 -0.138 0.000 2.209 227 K HA -0.097 4.226 4.320 0.005 0.000 0.204 227 K C 1.566 178.184 176.600 0.030 0.000 1.048 227 K CA 1.731 57.996 56.287 -0.037 0.000 0.940 227 K CB -0.145 32.339 32.500 -0.027 0.000 0.729 227 K HN 0.526 nan 8.250 nan 0.000 0.451 228 S N -0.742 114.988 115.700 0.049 0.000 2.575 228 S HA 0.038 4.511 4.470 0.005 0.000 0.215 228 S C 0.010 174.778 174.600 0.280 0.000 0.966 228 S CA -0.673 57.606 58.200 0.132 0.000 0.911 228 S CB -0.083 63.186 63.200 0.116 0.000 0.780 228 S HN 0.149 nan 8.310 nan 0.000 0.514 229 W N 2.457 123.794 121.300 0.061 0.000 2.216 229 W HA 0.422 5.084 4.660 0.003 0.000 0.326 229 W C 0.048 176.630 176.519 0.104 0.000 1.319 229 W CA -1.750 55.649 57.345 0.090 0.000 1.213 229 W CB 0.233 29.750 29.460 0.094 0.000 1.171 229 W HN -0.125 nan 8.180 nan 0.000 0.557 230 V N 5.028 125.125 119.914 0.305 0.000 2.530 230 V HA 0.329 4.452 4.120 0.005 0.000 0.282 230 V C 0.107 176.433 176.094 0.386 0.000 1.048 230 V CA -0.552 61.885 62.300 0.228 0.000 0.997 230 V CB 0.784 32.638 31.823 0.051 0.000 0.987 230 V HN 0.240 nan 8.190 nan 0.000 0.477 231 V N 3.355 123.462 119.914 0.323 0.000 2.841 231 V HA 0.805 4.928 4.120 0.005 0.000 0.310 231 V C 0.308 176.594 176.094 0.321 0.000 1.090 231 V CA -0.415 62.097 62.300 0.353 0.000 0.930 231 V CB 2.181 34.145 31.823 0.236 0.000 1.014 231 V HN 0.963 nan 8.190 nan 0.000 0.425 232 G N 2.475 111.512 108.800 0.395 0.000 2.461 232 G HA2 0.780 4.743 3.960 0.005 0.000 0.323 232 G HA3 0.780 4.743 3.960 0.005 0.000 0.323 232 G C -1.503 173.501 174.900 0.175 0.000 1.229 232 G CA -0.284 44.983 45.100 0.278 0.000 0.941 232 G HN 0.787 nan 8.290 nan 0.000 0.477 233 D N 0.092 120.568 120.400 0.128 0.000 2.599 233 D HA 0.542 5.186 4.640 0.005 0.000 0.252 233 D C -1.396 174.953 176.300 0.081 0.000 1.232 233 D CA -0.858 53.198 54.000 0.093 0.000 0.819 233 D CB 2.584 43.430 40.800 0.076 0.000 1.401 233 D HN 0.320 nan 8.370 nan 0.000 0.429 234 K N 0.493 120.940 120.400 0.078 0.000 2.507 234 K HA 0.432 4.755 4.320 0.005 0.000 0.251 234 K C -0.725 175.921 176.600 0.076 0.000 0.943 234 K CA -0.331 55.999 56.287 0.072 0.000 0.794 234 K CB 1.576 34.129 32.500 0.088 0.000 1.188 234 K HN 0.594 nan 8.250 nan 0.000 0.428 235 T N -0.107 114.479 114.554 0.054 0.000 2.881 235 T HA 0.846 5.199 4.350 0.005 0.000 0.278 235 T C 0.336 175.064 174.700 0.048 0.000 0.982 235 T CA -0.602 61.530 62.100 0.053 0.000 0.989 235 T CB 1.533 70.416 68.868 0.025 0.000 1.058 235 T HN 0.600 nan 8.240 nan 0.000 0.529 236 G N -0.530 108.295 108.800 0.041 0.000 2.720 236 G HA2 0.569 4.532 3.960 0.005 0.000 0.295 236 G HA3 0.569 4.532 3.960 0.005 0.000 0.295 236 G C -1.446 173.451 174.900 -0.004 0.000 1.437 236 G CA -0.780 44.325 45.100 0.008 0.000 0.886 236 G HN 0.807 nan 8.290 nan 0.000 0.509 237 S N -1.347 114.334 115.700 -0.031 0.000 2.541 237 S HA 0.928 5.401 4.470 0.005 0.000 0.271 237 S C 0.014 174.595 174.600 -0.032 0.000 1.133 237 S CA -0.067 58.118 58.200 -0.024 0.000 0.876 237 S CB 2.096 65.273 63.200 -0.038 0.000 1.105 237 S HN 1.545 nan 8.310 nan 0.000 0.470 241 Y N 0.625 120.914 120.300 -0.019 0.000 4.079 241 Y HA -0.112 4.441 4.550 0.005 0.000 0.223 241 Y C 1.302 177.180 175.900 -0.037 0.000 1.155 241 Y CA 1.423 59.502 58.100 -0.035 0.000 1.805 241 Y CB -1.798 36.630 38.460 -0.054 0.000 1.571 241 Y HN 0.827 nan 8.280 nan 0.000 0.654 242 G N -0.111 108.717 108.800 0.047 0.000 2.283 242 G HA2 -0.326 3.637 3.960 0.005 0.000 0.280 242 G HA3 -0.326 3.637 3.960 0.005 0.000 0.280 242 G C 0.203 175.160 174.900 0.096 0.000 1.029 242 G CA 0.559 45.701 45.100 0.070 0.000 0.840 242 G HN 0.560 nan 8.290 nan 0.000 0.505 243 T N 1.296 115.899 114.554 0.082 0.000 2.814 243 T HA 0.508 4.862 4.350 0.005 0.000 0.297 243 T C 0.373 175.128 174.700 0.092 0.000 0.956 243 T CA 0.870 63.013 62.100 0.072 0.000 1.123 243 T CB 1.074 69.969 68.868 0.044 0.000 0.902 243 T HN 0.324 nan 8.240 nan 0.000 0.528 244 T N 5.177 119.825 114.554 0.157 0.000 3.031 244 T HA 0.464 4.818 4.350 0.005 0.000 0.305 244 T C -0.572 174.229 174.700 0.168 0.000 0.985 244 T CA -0.966 61.231 62.100 0.160 0.000 1.008 244 T CB 0.840 69.840 68.868 0.219 0.000 1.005 244 T HN 0.408 nan 8.240 nan 0.000 0.444 245 N N 1.914 120.684 118.700 0.117 0.000 2.321 245 N HA 0.752 5.495 4.740 0.005 0.000 0.290 245 N C -1.581 174.032 175.510 0.173 0.000 1.212 245 N CA -0.659 52.504 53.050 0.189 0.000 0.767 245 N CB 2.399 40.937 38.487 0.085 0.000 1.494 245 N HN 0.616 nan 8.380 nan 0.000 0.479 246 D N 0.262 120.787 120.400 0.209 0.000 2.803 246 D HA 0.451 5.094 4.640 0.005 0.000 0.218 246 D C -1.260 175.094 176.300 0.090 0.000 1.245 246 D CA -0.484 53.591 54.000 0.125 0.000 0.821 246 D CB 1.440 42.284 40.800 0.073 0.000 1.626 246 D HN 0.485 nan 8.370 nan 0.000 0.487 247 I N -0.156 120.460 120.570 0.077 0.000 2.498 247 I HA 0.980 5.153 4.170 0.005 0.000 0.290 247 I C -1.212 174.919 176.117 0.024 0.000 1.032 247 I CA -0.786 60.525 61.300 0.019 0.000 1.073 247 I CB 1.942 39.965 38.000 0.037 0.000 1.251 247 I HN 0.415 nan 8.210 nan 0.000 0.426 248 A N 5.025 127.838 122.820 -0.010 0.000 2.539 248 A HA 0.768 5.091 4.320 0.005 0.000 0.296 248 A C -1.585 175.956 177.584 -0.073 0.000 1.073 248 A CA -0.714 51.322 52.037 -0.002 0.000 0.700 248 A CB 2.138 21.151 19.000 0.022 0.000 1.296 248 A HN 0.849 nan 8.150 nan 0.000 0.405 249 V N 2.735 122.589 119.914 -0.100 0.000 2.459 249 V HA 0.759 4.882 4.120 0.005 0.000 0.295 249 V C -1.070 174.800 176.094 -0.372 0.000 1.029 249 V CA -0.588 61.499 62.300 -0.354 0.000 0.874 249 V CB 1.029 32.566 31.823 -0.475 0.000 0.985 249 V HN 0.672 nan 8.190 nan 0.000 0.438 250 I N 6.700 126.981 120.570 -0.481 0.000 2.466 250 I HA 0.437 4.610 4.170 0.005 0.000 0.289 250 I C -0.894 174.983 176.117 -0.400 0.000 1.026 250 I CA -0.371 60.803 61.300 -0.210 0.000 1.078 250 I CB 2.014 39.963 38.000 -0.085 0.000 1.249 250 I HN 0.547 nan 8.210 nan 0.000 0.429 251 W N 7.278 128.461 121.300 -0.196 0.000 2.322 251 W HA 0.344 5.008 4.660 0.007 0.000 0.321 251 W C -2.521 173.714 176.519 -0.473 0.000 0.991 251 W CA -1.565 55.624 57.345 -0.260 0.000 1.448 251 W CB 1.311 30.686 29.460 -0.142 0.000 1.239 251 W HN 0.169 nan 8.180 nan 0.000 0.399 255 N N -0.611 118.107 118.700 0.029 0.000 2.240 255 N HA 0.289 5.032 4.740 0.005 0.000 0.240 255 N C -1.008 174.289 175.510 -0.354 0.000 1.277 255 N CA -0.133 52.854 53.050 -0.106 0.000 0.873 255 N CB 0.899 39.327 38.487 -0.099 0.000 1.222 255 N HN 0.041 nan 8.380 nan 0.000 0.507 256 H N -0.422 118.599 119.070 -0.081 0.000 3.008 256 H HA 0.644 5.203 4.556 0.005 0.000 0.354 256 H C -0.656 174.583 175.328 -0.149 0.000 1.252 256 H CA -0.914 55.072 56.048 -0.104 0.000 1.117 256 H CB 1.252 30.946 29.762 -0.112 0.000 1.857 256 H HN 0.062 nan 8.280 nan 0.000 0.547 257 A N 1.885 124.694 122.820 -0.020 0.000 2.406 257 A HA 0.342 4.665 4.320 0.005 0.000 0.243 257 A C -2.254 175.201 177.584 -0.214 0.000 1.082 257 A CA -0.985 50.992 52.037 -0.100 0.000 0.786 257 A CB -0.477 18.465 19.000 -0.097 0.000 1.029 257 A HN 0.465 nan 8.150 nan 0.000 0.495 258 P HA 0.286 nan 4.420 nan 0.000 0.269 258 P C -0.931 176.113 177.300 -0.426 0.000 1.215 258 P CA 0.250 63.069 63.100 -0.468 0.000 0.780 258 P CB 0.340 31.651 31.700 -0.648 0.000 0.898 259 L N 1.275 122.222 121.223 -0.460 0.000 2.334 259 L HA 0.569 4.912 4.340 0.005 0.000 0.276 259 L C -0.461 176.210 176.870 -0.332 0.000 1.014 259 L CA -1.115 53.500 54.840 -0.375 0.000 0.815 259 L CB 1.881 43.736 42.059 -0.340 0.000 1.268 259 L HN 0.025 nan 8.230 nan 0.000 0.428 260 V N 3.639 123.402 119.914 -0.252 0.000 2.448 260 V HA 0.496 4.620 4.120 0.005 0.000 0.295 260 V C -0.633 175.376 176.094 -0.142 0.000 1.025 260 V CA -0.514 61.664 62.300 -0.203 0.000 0.859 260 V CB 2.063 33.777 31.823 -0.182 0.000 0.988 260 V HN 0.451 nan 8.190 nan 0.000 0.431 261 L N 6.354 127.508 121.223 -0.115 0.000 2.409 261 L HA 0.758 5.101 4.340 0.005 0.000 0.272 261 L C -0.864 175.942 176.870 -0.107 0.000 0.980 261 L CA -0.156 54.632 54.840 -0.087 0.000 0.826 261 L CB 2.095 44.128 42.059 -0.043 0.000 1.268 261 L HN 0.418 nan 8.230 nan 0.000 0.407 262 V N 3.332 123.151 119.914 -0.158 0.000 2.417 262 V HA 0.681 4.804 4.120 0.005 0.000 0.291 262 V C -0.183 175.752 176.094 -0.266 0.000 1.024 262 V CA -0.248 61.885 62.300 -0.278 0.000 0.861 262 V CB 1.932 33.488 31.823 -0.445 0.000 0.985 262 V HN 0.863 nan 8.190 nan 0.000 0.436 263 T N 2.051 116.483 114.554 -0.203 0.000 2.864 263 T HA 0.643 4.996 4.350 0.005 0.000 0.299 263 T C -1.004 173.725 174.700 0.048 0.000 1.011 263 T CA -0.512 61.532 62.100 -0.095 0.000 0.975 263 T CB 0.493 69.349 68.868 -0.020 0.000 0.962 263 T HN 0.434 nan 8.240 nan 0.000 0.448 264 Y N 2.343 122.514 120.300 -0.216 0.000 2.429 264 Y HA 0.717 5.271 4.550 0.006 0.000 0.342 264 Y C -0.781 175.057 175.900 -0.103 0.000 1.004 264 Y CA -1.694 56.230 58.100 -0.292 0.000 1.075 264 Y CB 2.204 40.193 38.460 -0.785 0.000 1.214 264 Y HN 0.727 nan 8.280 nan 0.000 0.455 265 F N 1.723 121.716 119.950 0.070 0.000 2.596 265 F HA 0.535 5.064 4.527 0.005 0.000 0.311 265 F C -0.940 174.981 175.800 0.202 0.000 1.116 265 F CA -0.358 57.739 58.000 0.161 0.000 0.957 265 F CB 2.172 41.233 39.000 0.102 0.000 1.250 265 F HN 0.365 nan 8.300 nan 0.000 0.444 266 T N 4.327 118.598 114.554 -0.471 0.000 2.868 266 T HA 0.563 4.917 4.350 0.005 0.000 0.306 266 T C -1.606 172.787 174.700 -0.512 0.000 1.224 266 T CA -0.351 61.548 62.100 -0.335 0.000 1.012 266 T CB 1.842 70.686 68.868 -0.041 0.000 1.221 266 T HN 0.762 nan 8.240 nan 0.000 0.499 267 Q N 1.707 121.365 119.800 -0.236 0.000 2.458 267 Q HA 0.441 4.784 4.340 0.005 0.000 0.282 267 Q C -1.815 174.209 176.000 0.040 0.000 1.106 267 Q CA -2.184 53.534 55.803 -0.141 0.000 0.814 267 Q CB 2.392 31.086 28.738 -0.073 0.000 1.425 267 Q HN 0.363 nan 8.270 nan 0.000 0.437 268 P HA -0.096 nan 4.420 nan 0.000 0.227 268 P C -0.358 177.077 177.300 0.226 0.000 1.161 268 P CA 1.010 64.174 63.100 0.106 0.000 0.788 268 P CB 0.405 32.132 31.700 0.045 0.000 0.822 269 E N 0.558 120.836 120.200 0.130 0.000 2.179 269 E HA 0.107 4.460 4.350 0.005 0.000 0.275 269 E C 0.584 177.012 176.600 -0.286 0.000 0.945 269 E CA -0.705 55.695 56.400 -0.000 0.000 0.792 269 E CB 1.793 31.482 29.700 -0.017 0.000 1.125 269 E HN -0.024 nan 8.360 nan 0.000 0.397 270 Q N 2.422 121.845 119.800 -0.629 0.000 2.135 270 Q HA -0.140 4.203 4.340 0.005 0.000 0.204 270 Q C 0.660 176.312 176.000 -0.580 0.000 0.981 270 Q CA 1.494 56.564 55.803 -1.223 0.000 0.856 270 Q CB 0.199 28.450 28.738 -0.812 0.000 0.902 270 Q HN 0.454 nan 8.270 nan 0.000 0.425 271 K N -0.114 120.109 120.400 -0.296 0.000 2.493 271 K HA 0.297 4.620 4.320 0.005 0.000 0.207 271 K C -0.388 176.158 176.600 -0.091 0.000 1.033 271 K CA -0.155 56.038 56.287 -0.157 0.000 1.161 271 K CB 0.901 33.337 32.500 -0.106 0.000 0.873 271 K HN 0.124 nan 8.250 nan 0.000 0.491 272 A N 2.649 125.415 122.820 -0.089 0.000 2.520 272 A HA -0.028 4.295 4.320 0.005 0.000 0.235 272 A C 0.344 177.933 177.584 0.010 0.000 1.065 272 A CA -0.175 51.851 52.037 -0.018 0.000 0.764 272 A CB -0.029 18.977 19.000 0.010 0.000 1.002 272 A HN 0.487 nan 8.150 nan 0.000 0.502 273 E N 2.379 122.599 120.200 0.034 0.000 2.398 273 E HA 0.115 4.468 4.350 0.005 0.000 0.263 273 E C -0.377 176.271 176.600 0.079 0.000 1.046 273 E CA -0.279 56.149 56.400 0.046 0.000 0.908 273 E CB 0.187 29.914 29.700 0.044 0.000 0.963 273 E HN 0.655 nan 8.360 nan 0.000 0.431 274 N N 1.477 120.219 118.700 0.070 0.000 2.444 274 N HA 0.129 4.872 4.740 0.005 0.000 0.255 274 N C -0.463 175.107 175.510 0.100 0.000 1.255 274 N CA -0.255 52.854 53.050 0.098 0.000 0.933 274 N CB 0.602 39.126 38.487 0.061 0.000 1.143 274 N HN 0.353 nan 8.380 nan 0.000 0.453 275 R N 1.678 122.255 120.500 0.127 0.000 2.653 275 R HA 0.212 4.555 4.340 0.005 0.000 0.269 275 R C -0.217 176.072 176.300 -0.020 0.000 1.603 275 R CA -0.423 55.708 56.100 0.051 0.000 1.671 275 R CB -0.075 30.255 30.300 0.050 0.000 1.300 275 R HN 0.570 nan 8.270 nan 0.000 0.668 276 N N 1.540 120.238 118.700 -0.002 0.000 2.149 276 N HA -0.196 4.547 4.740 0.005 0.000 0.188 276 N C 1.186 176.664 175.510 -0.054 0.000 1.019 276 N CA 1.776 54.818 53.050 -0.014 0.000 0.857 276 N CB 0.165 38.651 38.487 -0.002 0.000 0.997 276 N HN 0.534 nan 8.380 nan 0.000 0.426 277 D N 0.810 121.169 120.400 -0.067 0.000 2.182 277 D HA -0.158 4.485 4.640 0.005 0.000 0.201 277 D C 1.717 177.936 176.300 -0.134 0.000 0.986 277 D CA 0.639 54.589 54.000 -0.083 0.000 0.847 277 D CB -0.286 40.471 40.800 -0.071 0.000 0.942 277 D HN 0.166 nan 8.370 nan 0.000 0.467 278 I N 1.119 121.555 120.570 -0.224 0.000 2.315 278 I HA -0.172 4.001 4.170 0.005 0.000 0.248 278 I C 2.700 178.683 176.117 -0.222 0.000 1.117 278 I CA 0.561 61.662 61.300 -0.331 0.000 1.404 278 I CB -0.738 36.802 38.000 -0.767 0.000 1.071 278 I HN 0.091 nan 8.210 nan 0.000 0.419 279 L N 0.546 121.678 121.223 -0.152 0.000 2.056 279 L HA -0.143 4.200 4.340 0.005 0.000 0.207 279 L C 2.860 179.696 176.870 -0.056 0.000 1.078 279 L CA 1.299 56.096 54.840 -0.072 0.000 0.749 279 L CB -0.901 41.148 42.059 -0.017 0.000 0.901 279 L HN 0.152 nan 8.230 nan 0.000 0.433 280 A N 0.448 123.235 122.820 -0.056 0.000 1.883 280 A HA -0.186 4.138 4.320 0.005 0.000 0.217 280 A C 2.571 180.122 177.584 -0.055 0.000 1.186 280 A CA 1.913 53.924 52.037 -0.043 0.000 0.624 280 A CB -0.722 18.253 19.000 -0.042 0.000 0.822 280 A HN 0.402 nan 8.150 nan 0.000 0.444 281 A N -0.240 122.532 122.820 -0.079 0.000 1.902 281 A HA 0.162 4.485 4.320 0.005 0.000 0.217 281 A C 2.513 180.048 177.584 -0.082 0.000 1.181 281 A CA 2.134 54.120 52.037 -0.085 0.000 0.623 281 A CB -1.024 17.912 19.000 -0.106 0.000 0.818 281 A HN 1.080 nan 8.150 nan 0.000 0.443 282 A N -0.120 122.647 122.820 -0.089 0.000 1.902 282 A HA 0.158 4.481 4.320 0.005 0.000 0.217 282 A C 2.509 180.072 177.584 -0.035 0.000 1.181 282 A CA 2.096 54.087 52.037 -0.078 0.000 0.623 282 A CB -1.030 17.923 19.000 -0.079 0.000 0.818 282 A HN 1.066 nan 8.150 nan 0.000 0.443 283 A N -0.203 122.606 122.820 -0.019 0.000 1.902 283 A HA -0.196 4.127 4.320 0.005 0.000 0.217 283 A C 2.141 179.741 177.584 0.028 0.000 1.181 283 A CA 2.084 54.133 52.037 0.019 0.000 0.623 283 A CB -0.474 18.540 19.000 0.023 0.000 0.818 283 A HN 0.566 nan 8.150 nan 0.000 0.443 284 K N -0.365 120.031 120.400 -0.007 0.000 2.057 284 K HA -0.092 4.231 4.320 0.005 0.000 0.207 284 K C 1.823 178.426 176.600 0.005 0.000 1.049 284 K CA 1.550 57.830 56.287 -0.012 0.000 0.931 284 K CB -0.320 32.157 32.500 -0.038 0.000 0.714 284 K HN 0.501 nan 8.250 nan 0.000 0.440 285 I N 0.972 121.528 120.570 -0.023 0.000 2.163 285 I HA -0.263 3.910 4.170 0.005 0.000 0.243 285 I C 2.168 178.291 176.117 0.011 0.000 1.085 285 I CA 1.377 62.654 61.300 -0.039 0.000 1.347 285 I CB -0.188 37.768 38.000 -0.074 0.000 1.044 285 I HN 0.136 nan 8.210 nan 0.000 0.408 286 V N -2.429 117.513 119.914 0.048 0.000 3.306 286 V HA -0.016 4.107 4.120 0.005 0.000 0.264 286 V C 1.918 178.149 176.094 0.228 0.000 1.149 286 V CA 1.427 63.794 62.300 0.111 0.000 1.143 286 V CB -1.026 30.863 31.823 0.109 0.000 0.767 286 V HN 0.551 nan 8.190 nan 0.000 0.476 287 T N -3.051 111.640 114.554 0.227 0.000 3.069 287 T HA 0.188 4.541 4.350 0.005 0.000 0.252 287 T C 0.682 175.488 174.700 0.176 0.000 1.053 287 T CA 0.081 62.422 62.100 0.401 0.000 0.964 287 T CB -0.870 68.246 68.868 0.413 0.000 1.005 287 T HN 0.654 nan 8.240 nan 0.000 0.532 288 H N 0.933 119.957 119.070 -0.077 0.000 3.001 288 H HA 0.405 4.963 4.556 0.003 0.000 0.334 288 H C 1.640 176.766 175.328 -0.337 0.000 1.034 288 H CA 1.779 57.729 56.048 -0.163 0.000 1.420 288 H CB -0.131 29.544 29.762 -0.146 0.000 1.405 288 H HN 0.359 nan 8.280 nan 0.000 0.593 289 G N 3.521 111.900 108.800 -0.701 0.000 2.417 289 G HA2 -0.326 3.637 3.960 0.005 0.000 0.233 289 G HA3 -0.326 3.637 3.960 0.005 0.000 0.233 289 G C 0.225 174.935 174.900 -0.317 0.000 1.103 289 G CA 0.235 45.014 45.100 -0.536 0.000 0.647 289 G HN 0.519 nan 8.290 nan 0.000 0.512 290 F N 0.000 119.892 119.950 -0.097 0.000 2.286 290 F HA 0.000 4.531 4.527 0.007 0.000 0.279 290 F CA 0.000 57.899 58.000 -0.168 0.000 1.383 290 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574