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 3lyc_1_G DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.949 174.900 0.081 0.000 0.946 0 G CA 0.000 45.159 45.100 0.099 0.000 0.502 28 D N 0.799 121.226 120.400 0.045 0.000 2.340 28 D HA 0.262 4.902 4.640 -0.000 0.000 0.220 28 D C 1.835 178.148 176.300 0.023 0.000 1.039 28 D CA 0.814 54.834 54.000 0.033 0.000 0.866 28 D CB 0.124 40.942 40.800 0.030 0.000 0.913 28 D HN 1.652 nan 8.370 nan 0.000 0.523 29 G N 0.622 109.435 108.800 0.022 0.000 2.179 29 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 29 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 29 G C 0.318 175.217 174.900 -0.001 0.000 0.977 29 G CA 0.142 45.249 45.100 0.012 0.000 0.641 29 G HN 0.543 nan 8.290 nan 0.000 0.533 30 N N 0.865 119.563 118.700 -0.003 0.000 2.968 30 N HA 0.398 5.138 4.740 -0.000 0.000 0.271 30 N C 0.251 175.739 175.510 -0.038 0.000 1.174 30 N CA -0.507 52.532 53.050 -0.018 0.000 1.096 30 N CB -0.363 38.117 38.487 -0.013 0.000 1.403 30 N HN 0.253 nan 8.380 nan 0.000 0.522 31 I N 1.110 121.653 120.570 -0.045 0.000 2.587 31 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 31 I C 1.076 177.129 176.117 -0.107 0.000 1.134 31 I CA 0.415 61.672 61.300 -0.072 0.000 1.410 31 I CB 0.609 38.572 38.000 -0.061 0.000 1.392 31 I HN 0.223 nan 8.210 nan 0.000 0.545 32 T N 4.986 119.443 114.554 -0.160 0.000 2.841 32 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 32 T C -0.319 174.211 174.700 -0.283 0.000 1.000 32 T CA -0.508 61.459 62.100 -0.222 0.000 0.977 32 T CB 0.543 69.239 68.868 -0.287 0.000 0.979 32 T HN 0.577 nan 8.240 nan 0.000 0.446 33 T N 5.651 120.058 114.554 -0.246 0.000 2.753 33 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 33 T C -0.603 173.928 174.700 -0.282 0.000 0.981 33 T CA -0.678 61.279 62.100 -0.238 0.000 0.956 33 T CB 0.585 69.359 68.868 -0.157 0.000 0.936 33 T HN 0.496 nan 8.240 nan 0.000 0.463 34 E N 2.990 122.974 120.200 -0.360 0.000 2.176 34 E HA 0.202 4.552 4.350 -0.000 0.000 0.267 34 E C -0.411 176.055 176.600 -0.223 0.000 0.893 34 E CA -0.545 55.639 56.400 -0.360 0.000 0.761 34 E CB 1.804 31.103 29.700 -0.668 0.000 1.133 34 E HN 0.514 nan 8.360 nan 0.000 0.409 35 N N 4.550 123.160 118.700 -0.150 0.000 2.420 35 N HA 0.120 4.860 4.740 -0.000 0.000 0.249 35 N C -0.688 174.777 175.510 -0.075 0.000 1.033 35 N CA -0.393 52.599 53.050 -0.096 0.000 0.944 35 N CB 0.484 38.931 38.487 -0.066 0.000 1.113 35 N HN 0.315 nan 8.380 nan 0.000 0.502 36 I N 4.909 125.429 120.570 -0.082 0.000 2.342 36 I HA 0.309 4.478 4.170 -0.000 0.000 0.291 36 I C -2.020 174.092 176.117 -0.008 0.000 1.010 36 I CA -2.595 58.669 61.300 -0.061 0.000 1.308 36 I CB 0.644 38.557 38.000 -0.145 0.000 1.400 36 I HN 0.299 nan 8.210 nan 0.000 0.488 37 P HA 0.160 nan 4.420 nan 0.000 0.267 37 P C -0.677 176.652 177.300 0.049 0.000 1.209 37 P CA 0.040 63.159 63.100 0.032 0.000 0.763 37 P CB 0.599 32.318 31.700 0.033 0.000 0.816 38 V N 0.633 120.588 119.914 0.069 0.000 2.841 38 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 38 V C 0.003 176.165 176.094 0.113 0.000 1.090 38 V CA -0.899 61.459 62.300 0.097 0.000 0.930 38 V CB 1.773 33.677 31.823 0.134 0.000 1.014 38 V HN 0.538 nan 8.190 nan 0.000 0.425 39 S N 1.726 117.486 115.700 0.100 0.000 2.713 39 S HA 0.541 5.011 4.470 -0.000 0.000 0.277 39 S C 0.070 174.715 174.600 0.076 0.000 1.168 39 S CA -0.456 57.779 58.200 0.059 0.000 0.994 39 S CB 1.081 64.290 63.200 0.015 0.000 1.054 39 S HN 1.121 nan 8.310 nan 0.000 0.555 40 E N 0.418 120.579 120.200 -0.065 0.000 2.502 40 E HA 0.162 4.512 4.350 -0.000 0.000 0.261 40 E C -1.206 175.255 176.600 -0.231 0.000 0.974 40 E CA 0.023 56.318 56.400 -0.174 0.000 0.936 40 E CB 0.058 29.620 29.700 -0.229 0.000 0.926 40 E HN 0.641 nan 8.360 nan 0.000 0.459 41 Y N 1.468 121.696 120.300 -0.120 0.000 2.519 41 Y HA 0.331 4.881 4.550 -0.000 0.000 0.336 41 Y C -1.019 174.942 175.900 0.102 0.000 1.089 41 Y CA -1.137 56.954 58.100 -0.016 0.000 1.025 41 Y CB 1.140 39.612 38.460 0.020 0.000 1.318 41 Y HN 0.382 nan 8.280 nan 0.000 0.452 42 D N 0.240 120.781 120.400 0.234 0.000 2.513 42 D HA 0.265 4.905 4.640 -0.000 0.000 0.222 42 D C -0.742 175.652 176.300 0.156 0.000 1.210 42 D CA -0.029 54.060 54.000 0.150 0.000 0.825 42 D CB -0.147 40.729 40.800 0.127 0.000 1.037 42 D HN 0.478 nan 8.370 nan 0.000 0.506 43 C N 0.769 120.211 119.300 0.238 0.000 2.482 43 C HA 0.662 5.122 4.460 -0.000 0.000 0.317 43 C C -0.929 174.145 174.990 0.141 0.000 1.197 43 C CA -1.002 58.084 59.018 0.114 0.000 1.432 43 C CB 1.025 28.799 27.740 0.056 0.000 2.062 43 C HN 0.365 nan 8.230 nan 0.000 0.471 44 L N 3.649 124.911 121.223 0.066 0.000 2.316 44 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 44 L C -0.402 176.479 176.870 0.019 0.000 1.006 44 L CA 0.330 55.194 54.840 0.039 0.000 0.836 44 L CB 0.675 42.771 42.059 0.062 0.000 1.221 44 L HN 0.698 nan 8.230 nan 0.000 0.418 45 E N 6.029 126.236 120.200 0.012 0.000 2.145 45 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 45 E C -1.334 175.281 176.600 0.026 0.000 0.906 45 E CA -0.580 55.827 56.400 0.011 0.000 0.761 45 E CB 2.058 31.756 29.700 -0.003 0.000 1.116 45 E HN 0.483 nan 8.360 nan 0.000 0.408 46 L N 2.116 123.360 121.223 0.035 0.000 2.354 46 L HA 0.546 4.885 4.340 -0.000 0.000 0.269 46 L C -0.310 176.573 176.870 0.023 0.000 1.005 46 L CA -0.707 54.163 54.840 0.050 0.000 0.819 46 L CB 1.941 44.042 42.059 0.071 0.000 1.311 46 L HN 0.439 nan 8.230 nan 0.000 0.423 47 E N 0.805 121.021 120.200 0.026 0.000 2.304 47 E HA 0.735 5.085 4.350 -0.000 0.000 0.277 47 E C -0.608 175.994 176.600 0.002 0.000 0.898 47 E CA -0.698 55.701 56.400 -0.002 0.000 0.764 47 E CB 2.674 32.357 29.700 -0.028 0.000 1.216 47 E HN 0.817 nan 8.360 nan 0.000 0.419 48 G N 0.999 109.774 108.800 -0.042 0.000 2.362 48 G HA2 0.416 4.375 3.960 -0.000 0.000 0.288 48 G HA3 0.416 4.375 3.960 -0.000 0.000 0.288 48 G C -1.133 173.704 174.900 -0.106 0.000 1.305 48 G CA -0.380 44.675 45.100 -0.075 0.000 0.910 48 G HN 0.640 nan 8.290 nan 0.000 0.518 49 G N -1.405 107.319 108.800 -0.126 0.000 2.481 49 G HA2 0.904 4.864 3.960 -0.000 0.000 0.315 49 G HA3 0.904 4.864 3.960 -0.000 0.000 0.315 49 G C 0.615 175.474 174.900 -0.069 0.000 1.231 49 G CA 0.998 46.059 45.100 -0.066 0.000 0.968 49 G HN 2.438 nan 8.290 nan 0.000 0.482 53 V N 4.640 124.688 119.914 0.223 0.000 2.417 53 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 53 V C -0.313 175.927 176.094 0.243 0.000 1.024 53 V CA -0.638 61.801 62.300 0.231 0.000 0.861 53 V CB 2.142 34.106 31.823 0.235 0.000 0.985 53 V HN 0.848 nan 8.190 nan 0.000 0.436 54 N N 3.837 122.668 118.700 0.218 0.000 2.524 54 N HA 0.348 5.088 4.740 -0.000 0.000 0.261 54 N C -1.255 174.396 175.510 0.235 0.000 0.998 54 N CA -0.311 52.860 53.050 0.202 0.000 0.915 54 N CB 1.863 40.419 38.487 0.116 0.000 1.187 54 N HN 0.778 nan 8.380 nan 0.000 0.507 55 Y N 1.517 121.913 120.300 0.160 0.000 2.446 55 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 55 Y C -0.240 175.735 175.900 0.125 0.000 1.055 55 Y CA -0.486 57.710 58.100 0.160 0.000 1.101 55 Y CB 1.436 40.018 38.460 0.204 0.000 1.221 55 Y HN 0.427 nan 8.280 nan 0.000 0.460 56 T N 2.831 116.824 114.554 -0.935 0.000 2.933 56 T HA 0.277 4.626 4.350 -0.000 0.000 0.305 56 T C -1.360 172.811 174.700 -0.882 0.000 1.092 56 T CA -1.043 60.666 62.100 -0.651 0.000 1.008 56 T CB 1.657 70.362 68.868 -0.273 0.000 1.102 56 T HN 0.772 nan 8.240 nan 0.000 0.469 57 Q N 2.182 121.747 119.800 -0.391 0.000 2.331 57 Q HA 0.581 4.921 4.340 -0.000 0.000 0.257 57 Q C -0.481 175.454 176.000 -0.108 0.000 0.957 57 Q CA -0.451 55.263 55.803 -0.148 0.000 0.923 57 Q CB 0.641 29.419 28.738 0.067 0.000 1.212 57 Q HN 0.952 nan 8.270 nan 0.000 0.443 58 S N 1.792 117.434 115.700 -0.097 0.000 2.697 58 S HA 0.274 4.744 4.470 -0.000 0.000 0.289 58 S C -0.236 174.338 174.600 -0.044 0.000 1.149 58 S CA -0.809 57.351 58.200 -0.067 0.000 0.850 58 S CB 1.468 64.623 63.200 -0.076 0.000 1.151 58 S HN 0.612 nan 8.310 nan 0.000 0.491 59 D N 0.548 120.928 120.400 -0.033 0.000 2.325 59 D HA 0.450 5.089 4.640 -0.000 0.000 0.234 59 D C 0.569 176.856 176.300 -0.022 0.000 1.122 59 D CA 0.053 54.039 54.000 -0.023 0.000 0.850 59 D CB -0.055 40.734 40.800 -0.018 0.000 0.921 59 D HN 0.764 nan 8.370 nan 0.000 0.513 60 A N 0.420 123.223 122.820 -0.028 0.000 2.256 60 A HA 0.638 4.958 4.320 -0.000 0.000 0.318 60 A C -2.374 175.198 177.584 -0.020 0.000 1.103 60 A CA -1.270 50.753 52.037 -0.022 0.000 0.860 60 A CB 0.265 19.251 19.000 -0.024 0.000 1.182 60 A HN 0.002 nan 8.150 nan 0.000 0.501 61 P HA 0.206 nan 4.420 nan 0.000 0.266 61 P C -0.560 176.744 177.300 0.007 0.000 1.195 61 P CA 0.132 63.231 63.100 -0.002 0.000 0.768 61 P CB 0.268 31.972 31.700 0.006 0.000 0.838 62 E N 0.677 120.885 120.200 0.013 0.000 2.467 62 E HA 0.375 4.725 4.350 -0.000 0.000 0.264 62 E C 0.779 177.453 176.600 0.123 0.000 1.020 62 E CA 1.059 57.498 56.400 0.066 0.000 0.945 62 E CB -0.033 29.734 29.700 0.112 0.000 0.942 62 E HN 0.568 nan 8.360 nan 0.000 0.449 63 G N 0.837 109.740 108.800 0.173 0.000 2.696 63 G HA2 0.601 4.561 3.960 -0.000 0.000 0.295 63 G HA3 0.601 4.561 3.960 -0.000 0.000 0.295 63 G C -1.916 173.080 174.900 0.160 0.000 1.398 63 G CA -0.630 44.546 45.100 0.127 0.000 0.920 63 G HN 0.334 nan 8.290 nan 0.000 0.492 64 L N 0.085 121.361 121.223 0.088 0.000 2.493 64 L HA 0.743 5.082 4.340 -0.000 0.000 0.265 64 L C -0.960 175.905 176.870 -0.007 0.000 0.954 64 L CA -0.630 54.247 54.840 0.062 0.000 0.844 64 L CB 2.279 44.364 42.059 0.042 0.000 1.302 64 L HN 0.660 nan 8.230 nan 0.000 0.405 65 E N 5.024 125.216 120.200 -0.014 0.000 2.224 65 E HA 0.546 4.896 4.350 -0.000 0.000 0.265 65 E C -1.605 174.941 176.600 -0.091 0.000 0.878 65 E CA -0.731 55.629 56.400 -0.067 0.000 0.759 65 E CB 1.533 31.203 29.700 -0.050 0.000 1.164 65 E HN 0.541 nan 8.360 nan 0.000 0.414 66 I N 4.246 124.711 120.570 -0.174 0.000 2.389 66 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 66 I C -0.315 175.648 176.117 -0.256 0.000 0.999 66 I CA -0.589 60.584 61.300 -0.213 0.000 1.129 66 I CB 1.374 39.214 38.000 -0.266 0.000 1.288 66 I HN 0.505 nan 8.210 nan 0.000 0.444 67 K N 4.953 125.202 120.400 -0.251 0.000 2.521 67 K HA 0.596 4.916 4.320 -0.000 0.000 0.248 67 K C -0.846 175.590 176.600 -0.273 0.000 0.978 67 K CA -0.050 56.099 56.287 -0.229 0.000 0.947 67 K CB 1.397 33.812 32.500 -0.141 0.000 1.165 67 K HN 0.790 nan 8.250 nan 0.000 0.445 68 T N 1.909 116.297 114.554 -0.276 0.000 2.711 68 T HA 0.179 4.528 4.350 -0.000 0.000 0.302 68 T C -1.530 173.102 174.700 -0.113 0.000 1.373 68 T CA -0.684 61.275 62.100 -0.234 0.000 1.000 68 T CB 0.921 69.484 68.868 -0.508 0.000 1.483 68 T HN 0.556 nan 8.240 nan 0.000 0.499 69 D N 1.330 121.713 120.400 -0.029 0.000 2.472 69 D HA 0.396 5.036 4.640 -0.000 0.000 0.237 69 D C 1.581 177.900 176.300 0.032 0.000 1.141 69 D CA 0.764 54.769 54.000 0.007 0.000 0.875 69 D CB 0.569 41.398 40.800 0.048 0.000 1.192 69 D HN 0.654 nan 8.370 nan 0.000 0.450 70 R N 2.977 123.486 120.500 0.016 0.000 2.083 70 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 70 R C 1.525 177.889 176.300 0.108 0.000 1.137 70 R CA 2.002 58.129 56.100 0.044 0.000 0.951 70 R CB -1.721 28.583 30.300 0.006 0.000 0.851 70 R HN 0.769 nan 8.270 nan 0.000 0.434 71 N N 0.933 119.672 118.700 0.066 0.000 2.364 71 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 71 N C 1.622 177.155 175.510 0.038 0.000 1.022 71 N CA 1.871 54.947 53.050 0.043 0.000 0.883 71 N CB -0.292 38.211 38.487 0.028 0.000 0.965 71 N HN 0.591 nan 8.380 nan 0.000 0.438 72 I N -0.763 119.867 120.570 0.101 0.000 2.584 72 I HA -0.054 4.116 4.170 -0.000 0.000 0.255 72 I C 1.926 178.179 176.117 0.226 0.000 1.145 72 I CA 0.359 61.754 61.300 0.159 0.000 1.462 72 I CB -0.238 37.889 38.000 0.211 0.000 1.102 72 I HN -0.074 nan 8.210 nan 0.000 0.433 73 F N 2.344 122.329 119.950 0.059 0.000 2.134 73 F HA -0.203 4.323 4.527 -0.000 0.000 0.299 73 F C 2.305 178.201 175.800 0.160 0.000 1.097 73 F CA 1.732 59.798 58.000 0.109 0.000 1.264 73 F CB -0.164 38.839 39.000 0.005 0.000 1.001 73 F HN 0.015 nan 8.300 nan 0.000 0.479 74 E N -0.077 120.191 120.200 0.112 0.000 2.265 74 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 74 E C 1.701 178.196 176.600 -0.175 0.000 0.996 74 E CA 0.975 57.364 56.400 -0.018 0.000 0.832 74 E CB -0.112 29.604 29.700 0.027 0.000 0.756 74 E HN 0.487 nan 8.360 nan 0.000 0.491 75 K N -0.432 119.819 120.400 -0.248 0.000 2.393 75 K HA 0.064 4.383 4.320 -0.000 0.000 0.193 75 K C -0.149 176.295 176.600 -0.261 0.000 1.026 75 K CA 0.067 56.040 56.287 -0.523 0.000 1.064 75 K CB 0.406 32.441 32.500 -0.775 0.000 0.833 75 K HN 0.020 nan 8.250 nan 0.000 0.521 76 Y N 1.769 121.893 120.300 -0.292 0.000 2.453 76 Y HA 0.115 4.665 4.550 -0.000 0.000 0.326 76 Y C 0.187 175.762 175.900 -0.542 0.000 1.186 76 Y CA -1.021 56.832 58.100 -0.412 0.000 1.200 76 Y CB 1.213 39.387 38.460 -0.476 0.000 1.247 76 Y HN 0.016 nan 8.280 nan 0.000 0.482 77 E N 1.323 121.216 120.200 -0.511 0.000 2.256 77 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 77 E C -1.872 174.384 176.600 -0.572 0.000 0.892 77 E CA -0.757 55.420 56.400 -0.371 0.000 0.775 77 E CB 1.546 31.147 29.700 -0.164 0.000 1.207 77 E HN 0.452 nan 8.360 nan 0.000 0.420 78 F N 1.416 121.369 119.950 0.005 0.000 2.566 78 F HA 0.367 4.894 4.527 -0.000 0.000 0.347 78 F C -0.602 175.193 175.800 -0.008 0.000 1.515 78 F CA -0.911 57.099 58.000 0.016 0.000 1.103 78 F CB 0.364 39.377 39.000 0.022 0.000 1.385 78 F HN 0.263 nan 8.300 nan 0.000 0.560 79 N N 0.499 119.257 118.700 0.098 0.000 2.492 79 N HA 0.532 5.272 4.740 -0.000 0.000 0.289 79 N C -0.598 174.931 175.510 0.031 0.000 1.133 79 N CA -0.515 52.573 53.050 0.064 0.000 0.961 79 N CB 2.265 40.776 38.487 0.040 0.000 1.186 79 N HN -0.036 nan 8.380 nan 0.000 0.493 80 V N 0.754 120.688 119.914 0.032 0.000 2.394 80 V HA 0.332 4.452 4.120 -0.000 0.000 0.282 80 V C 0.132 176.254 176.094 0.047 0.000 1.031 80 V CA -0.537 61.780 62.300 0.029 0.000 0.881 80 V CB 1.045 32.891 31.823 0.038 0.000 0.982 80 V HN 0.614 nan 8.190 nan 0.000 0.451 81 E N 4.217 124.452 120.200 0.058 0.000 2.246 81 E HA 0.345 4.694 4.350 -0.000 0.000 0.266 81 E C -0.401 176.260 176.600 0.103 0.000 0.880 81 E CA -0.675 55.765 56.400 0.067 0.000 0.762 81 E CB 0.838 30.563 29.700 0.043 0.000 1.180 81 E HN 0.692 nan 8.360 nan 0.000 0.416 82 N N 4.366 123.148 118.700 0.136 0.000 2.714 82 N HA -0.245 4.495 4.740 -0.000 0.000 0.252 82 N C -0.604 175.081 175.510 0.291 0.000 1.014 82 N CA 1.655 54.814 53.050 0.181 0.000 0.735 82 N CB -1.559 36.981 38.487 0.089 0.000 0.924 82 N HN 0.859 nan 8.380 nan 0.000 0.540 83 H N -3.416 115.704 119.070 0.083 0.000 3.080 83 H HA -0.194 4.362 4.556 -0.000 0.000 0.254 83 H C -0.398 175.019 175.328 0.149 0.000 1.179 83 H CA 1.292 57.416 56.048 0.127 0.000 1.144 83 H CB -1.031 28.788 29.762 0.094 0.000 1.261 83 H HN 0.433 nan 8.280 nan 0.000 0.333 84 K N 1.223 121.733 120.400 0.183 0.000 2.367 84 K HA 0.337 4.657 4.320 -0.000 0.000 0.263 84 K C -0.305 176.326 176.600 0.050 0.000 1.000 84 K CA -0.765 55.591 56.287 0.115 0.000 0.891 84 K CB 1.937 34.479 32.500 0.070 0.000 1.117 84 K HN -0.049 nan 8.250 nan 0.000 0.443 85 L N 3.938 125.152 121.223 -0.015 0.000 2.283 85 L HA 0.192 4.532 4.340 -0.000 0.000 0.287 85 L C -0.890 175.939 176.870 -0.067 0.000 1.073 85 L CA 0.186 54.939 54.840 -0.145 0.000 0.822 85 L CB 0.061 41.789 42.059 -0.552 0.000 1.186 85 L HN 0.397 nan 8.230 nan 0.000 0.436 86 K N 6.987 127.371 120.400 -0.027 0.000 2.316 86 K HA 0.465 4.785 4.320 -0.000 0.000 0.267 86 K C -0.887 175.705 176.600 -0.014 0.000 1.025 86 K CA -0.312 55.966 56.287 -0.015 0.000 0.896 86 K CB 1.350 33.838 32.500 -0.021 0.000 1.124 86 K HN 0.581 nan 8.250 nan 0.000 0.451 87 I N 5.785 126.367 120.570 0.019 0.000 2.307 87 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 87 I C 0.125 176.273 176.117 0.051 0.000 1.054 87 I CA -0.376 60.946 61.300 0.036 0.000 1.218 87 I CB 0.215 38.329 38.000 0.190 0.000 1.398 87 I HN 0.597 nan 8.210 nan 0.000 0.475 88 R N 5.409 125.864 120.500 -0.076 0.000 2.733 88 R HA 0.636 4.976 4.340 -0.000 0.000 0.272 88 R C -3.318 172.576 176.300 -0.677 0.000 1.029 88 R CA -1.985 53.977 56.100 -0.230 0.000 0.888 88 R CB 0.993 31.191 30.300 -0.170 0.000 1.251 88 R HN -0.022 nan 8.270 nan 0.000 0.464 89 P HA 0.089 nan 4.420 nan 0.000 0.271 89 P C -0.861 176.225 177.300 -0.356 0.000 1.218 89 P CA -0.204 62.391 63.100 -0.842 0.000 0.780 89 P CB 0.508 31.865 31.700 -0.573 0.000 0.901 90 K N 1.961 122.245 120.400 -0.193 0.000 2.380 90 K HA -0.058 4.262 4.320 -0.000 0.000 0.267 90 K C 1.416 178.012 176.600 -0.008 0.000 0.990 90 K CA 0.022 56.288 56.287 -0.035 0.000 0.946 90 K CB 0.238 32.807 32.500 0.114 0.000 0.937 90 K HN 0.256 nan 8.250 nan 0.000 0.491 91 K N 2.433 122.808 120.400 -0.042 0.000 2.089 91 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 91 K C 1.462 178.007 176.600 -0.091 0.000 1.048 91 K CA 2.006 58.256 56.287 -0.061 0.000 0.926 91 K CB 0.043 32.507 32.500 -0.059 0.000 0.714 91 K HN 0.661 nan 8.250 nan 0.000 0.448 92 E N -0.713 119.397 120.200 -0.152 0.000 2.512 92 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 92 E C 0.120 176.355 176.600 -0.608 0.000 1.083 92 E CA 0.540 56.725 56.400 -0.358 0.000 0.873 92 E CB -0.086 29.343 29.700 -0.453 0.000 0.897 92 E HN 0.388 nan 8.360 nan 0.000 0.514 93 F N -0.594 119.305 119.950 -0.085 0.000 2.825 93 F HA 0.318 4.845 4.527 -0.000 0.000 0.322 93 F C 2.372 178.143 175.800 -0.048 0.000 1.127 93 F CA 0.120 58.072 58.000 -0.080 0.000 1.164 93 F CB 0.320 39.232 39.000 -0.148 0.000 1.101 93 F HN 0.069 nan 8.300 nan 0.000 0.529 94 R N 1.055 121.586 120.500 0.051 0.000 2.115 94 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 94 R C 1.660 177.983 176.300 0.039 0.000 1.111 94 R CA 1.640 57.748 56.100 0.014 0.000 0.976 94 R CB -1.558 28.726 30.300 -0.028 0.000 0.870 94 R HN 0.245 nan 8.270 nan 0.000 0.445 95 K N 1.171 121.598 120.400 0.045 0.000 2.911 95 K HA 0.133 4.453 4.320 -0.000 0.000 0.239 95 K C 0.185 176.858 176.600 0.121 0.000 1.090 95 K CA 0.254 56.569 56.287 0.047 0.000 1.225 95 K CB -0.752 31.756 32.500 0.014 0.000 1.087 95 K HN 0.767 nan 8.250 nan 0.000 0.464 96 H N -0.574 118.522 119.070 0.043 0.000 3.229 96 H HA 0.252 4.808 4.556 -0.000 0.000 0.211 96 H C 0.624 175.990 175.328 0.063 0.000 1.364 96 H CA 0.639 56.733 56.048 0.077 0.000 1.270 96 H CB 0.406 30.268 29.762 0.167 0.000 2.309 96 H HN 0.377 nan 8.280 nan 0.000 0.520 97 T N -0.851 113.754 114.554 0.086 0.000 3.439 97 T HA 0.031 4.380 4.350 -0.000 0.000 0.251 97 T C 1.212 175.936 174.700 0.041 0.000 1.108 97 T CA 0.632 62.773 62.100 0.068 0.000 0.982 97 T CB -1.151 67.732 68.868 0.025 0.000 1.024 97 T HN 0.568 nan 8.240 nan 0.000 0.573 98 N N 0.114 118.813 118.700 -0.002 0.000 2.378 98 N HA 0.493 5.233 4.740 -0.000 0.000 0.243 98 N C 0.198 175.756 175.510 0.080 0.000 1.137 98 N CA -0.037 52.995 53.050 -0.030 0.000 0.862 98 N CB -0.848 37.536 38.487 -0.172 0.000 1.116 98 N HN 0.641 nan 8.380 nan 0.000 0.499 99 F N 0.875 120.915 119.950 0.150 0.000 2.300 99 F HA 0.618 5.145 4.527 -0.000 0.000 0.364 99 F C 0.557 176.437 175.800 0.133 0.000 1.090 99 F CA -1.265 56.839 58.000 0.174 0.000 1.200 99 F CB -0.391 38.735 39.000 0.209 0.000 1.493 99 F HN 0.389 nan 8.300 nan 0.000 0.518 100 R N 4.968 125.530 120.500 0.103 0.000 2.210 100 R HA 0.370 4.710 4.340 -0.000 0.000 0.338 100 R C -2.744 173.615 176.300 0.099 0.000 1.062 100 R CA -1.406 54.746 56.100 0.086 0.000 0.902 100 R CB 1.291 31.628 30.300 0.061 0.000 1.050 100 R HN 0.559 nan 8.270 nan 0.000 0.461 101 P HA 0.138 nan 4.420 nan 0.000 0.281 101 P C -0.010 177.351 177.300 0.102 0.000 1.249 101 P CA -0.423 62.760 63.100 0.139 0.000 0.810 101 P CB 1.275 33.117 31.700 0.237 0.000 1.008 102 T N -0.334 114.269 114.554 0.082 0.000 3.014 102 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 102 T C 0.308 175.044 174.700 0.060 0.000 1.078 102 T CA 1.049 63.183 62.100 0.057 0.000 1.135 102 T CB -0.050 68.841 68.868 0.037 0.000 0.895 102 T HN 0.533 nan 8.240 nan 0.000 0.480 103 E N -0.970 119.278 120.200 0.080 0.000 2.407 103 E HA 0.599 4.949 4.350 -0.000 0.000 0.279 103 E C -1.677 175.017 176.600 0.156 0.000 1.012 103 E CA -0.749 55.703 56.400 0.087 0.000 0.800 103 E CB 2.381 32.097 29.700 0.028 0.000 1.276 103 E HN 0.056 nan 8.360 nan 0.000 0.452 107 T N 4.475 119.088 114.554 0.098 0.000 2.756 107 T HA 0.846 5.196 4.350 -0.000 0.000 0.290 107 T C 0.129 174.900 174.700 0.119 0.000 0.985 107 T CA 0.174 62.333 62.100 0.097 0.000 0.955 107 T CB 1.642 70.536 68.868 0.043 0.000 0.930 107 T HN 1.102 nan 8.240 nan 0.000 0.451 108 A N 3.898 126.826 122.820 0.179 0.000 2.479 108 A HA 0.943 5.263 4.320 -0.000 0.000 0.296 108 A C -0.929 176.746 177.584 0.151 0.000 1.121 108 A CA -1.019 51.169 52.037 0.251 0.000 0.743 108 A CB 1.492 20.742 19.000 0.417 0.000 1.323 108 A HN 0.861 nan 8.150 nan 0.000 0.415 109 N N -0.542 118.272 118.700 0.188 0.000 2.504 109 N HA 0.592 5.332 4.740 -0.000 0.000 0.268 109 N C -1.283 174.264 175.510 0.062 0.000 1.184 109 N CA 0.121 53.136 53.050 -0.059 0.000 0.875 109 N CB 1.889 40.311 38.487 -0.109 0.000 1.630 109 N HN 1.180 nan 8.380 nan 0.000 0.486 110 S N 0.315 115.992 115.700 -0.039 0.000 2.588 110 S HA 0.470 4.939 4.470 -0.000 0.000 0.269 110 S C 0.414 174.979 174.600 -0.059 0.000 1.157 110 S CA -0.879 57.229 58.200 -0.154 0.000 0.824 110 S CB 2.560 65.451 63.200 -0.515 0.000 1.126 110 S HN 0.612 nan 8.310 nan 0.000 0.464 111 R N 0.616 121.070 120.500 -0.078 0.000 2.090 111 R HA 0.199 4.539 4.340 -0.000 0.000 0.228 111 R C 0.104 176.423 176.300 0.032 0.000 1.110 111 R CA 0.891 56.980 56.100 -0.019 0.000 0.973 111 R CB -0.169 30.119 30.300 -0.019 0.000 0.869 111 R HN 0.569 nan 8.270 nan 0.000 0.440 112 N N -0.038 118.684 118.700 0.036 0.000 2.284 112 N HA 0.347 5.087 4.740 -0.000 0.000 0.289 112 N C -1.851 173.739 175.510 0.134 0.000 1.179 112 N CA -0.603 52.507 53.050 0.100 0.000 0.774 112 N CB 2.721 41.260 38.487 0.086 0.000 1.548 112 N HN -0.140 nan 8.380 nan 0.000 0.473 113 L N 1.831 123.184 121.223 0.217 0.000 2.516 113 L HA 0.342 4.682 4.340 -0.000 0.000 0.267 113 L C 0.335 177.386 176.870 0.301 0.000 0.957 113 L CA -0.329 54.647 54.840 0.228 0.000 0.860 113 L CB 1.416 43.612 42.059 0.227 0.000 1.265 113 L HN 0.663 nan 8.230 nan 0.000 0.403 114 K N 2.694 123.110 120.400 0.028 0.000 2.373 114 K HA 0.358 4.678 4.320 -0.000 0.000 0.200 114 K C 0.051 176.220 176.600 -0.720 0.000 1.054 114 K CA -0.313 55.882 56.287 -0.154 0.000 1.065 114 K CB 0.836 33.308 32.500 -0.046 0.000 0.886 114 K HN 0.350 nan 8.250 nan 0.000 0.546 115 K N 1.045 121.031 120.400 -0.689 0.000 2.543 115 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 115 K C -2.214 174.151 176.600 -0.391 0.000 0.934 115 K CA -0.813 55.077 56.287 -0.661 0.000 0.810 115 K CB 2.095 34.409 32.500 -0.309 0.000 1.315 115 K HN 0.136 nan 8.250 nan 0.000 0.433 116 L N 3.215 124.273 121.223 -0.276 0.000 2.439 116 L HA 0.786 5.126 4.340 -0.000 0.000 0.270 116 L C -1.635 175.242 176.870 0.011 0.000 0.972 116 L CA -0.435 54.396 54.840 -0.015 0.000 0.836 116 L CB 1.907 44.084 42.059 0.196 0.000 1.255 116 L HN 0.890 nan 8.230 nan 0.000 0.404 117 A N 4.091 126.918 122.820 0.011 0.000 2.374 117 A HA 0.929 5.248 4.320 -0.000 0.000 0.305 117 A C -1.099 176.501 177.584 0.028 0.000 1.053 117 A CA -0.249 51.794 52.037 0.012 0.000 0.726 117 A CB 1.789 20.780 19.000 -0.014 0.000 1.229 117 A HN 0.831 nan 8.150 nan 0.000 0.431 118 A N 1.422 124.260 122.820 0.030 0.000 2.357 118 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 118 A C -0.211 177.381 177.584 0.013 0.000 1.121 118 A CA 0.179 52.234 52.037 0.030 0.000 0.742 118 A CB 0.932 19.960 19.000 0.046 0.000 1.181 118 A HN 2.255 nan 8.150 nan 0.000 0.454 119 A N 1.834 124.657 122.820 0.004 0.000 2.330 119 A HA 0.955 5.274 4.320 -0.000 0.000 0.327 119 A C 0.788 178.366 177.584 -0.010 0.000 1.155 119 A CA 0.387 52.421 52.037 -0.005 0.000 0.803 119 A CB 0.780 19.773 19.000 -0.012 0.000 1.208 119 A HN 2.828 nan 8.150 nan 0.000 0.477 120 G N 0.677 109.472 108.800 -0.009 0.000 2.659 120 G HA2 0.062 4.022 3.960 -0.000 0.000 0.214 120 G HA3 0.062 4.022 3.960 -0.000 0.000 0.214 120 G C -0.117 174.781 174.900 -0.004 0.000 1.191 120 G CA -0.026 45.068 45.100 -0.011 0.000 1.141 120 G HN 1.559 nan 8.290 nan 0.000 0.581 121 S N 0.991 116.687 115.700 -0.006 0.000 2.640 121 S HA 0.794 5.264 4.470 -0.000 0.000 0.320 121 S C -0.434 174.176 174.600 0.017 0.000 1.097 121 S CA 0.130 58.335 58.200 0.009 0.000 1.092 121 S CB 1.722 64.930 63.200 0.013 0.000 0.988 121 S HN 0.941 nan 8.310 nan 0.000 0.470 122 T N 1.804 116.380 114.554 0.038 0.000 2.894 122 T HA 0.392 4.742 4.350 -0.000 0.000 0.309 122 T C -1.471 173.292 174.700 0.106 0.000 1.208 122 T CA -0.668 61.472 62.100 0.067 0.000 1.016 122 T CB 1.500 70.397 68.868 0.048 0.000 1.192 122 T HN 0.675 nan 8.240 nan 0.000 0.491 123 H N 0.854 119.959 119.070 0.058 0.000 2.860 123 H HA 0.635 5.190 4.556 -0.000 0.000 0.312 123 H C -1.263 174.124 175.328 0.099 0.000 0.995 123 H CA -0.447 55.642 56.048 0.069 0.000 1.311 123 H CB 0.530 30.334 29.762 0.070 0.000 1.478 123 H HN 0.333 nan 8.280 nan 0.000 0.508 124 V N 5.596 125.565 119.914 0.091 0.000 2.383 124 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 124 V C -0.220 176.015 176.094 0.234 0.000 1.036 124 V CA -0.757 61.654 62.300 0.185 0.000 0.889 124 V CB 1.057 32.967 31.823 0.145 0.000 0.985 124 V HN 0.805 nan 8.190 nan 0.000 0.459 125 N N 5.025 123.938 118.700 0.355 0.000 2.417 125 N HA 0.453 5.192 4.740 -0.000 0.000 0.274 125 N C -0.911 174.856 175.510 0.428 0.000 0.987 125 N CA -0.546 52.772 53.050 0.446 0.000 0.912 125 N CB 2.224 40.983 38.487 0.453 0.000 1.177 125 N HN 0.389 nan 8.380 nan 0.000 0.490 126 I N 2.647 123.501 120.570 0.474 0.000 2.287 126 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 126 I C 0.269 176.609 176.117 0.371 0.000 1.069 126 I CA -0.401 61.150 61.300 0.418 0.000 1.237 126 I CB -0.133 38.068 38.000 0.335 0.000 1.418 126 I HN 0.171 nan 8.210 nan 0.000 0.481 127 N N 5.330 124.167 118.700 0.229 0.000 2.994 127 N HA 0.156 4.896 4.740 -0.000 0.000 0.306 127 N C -0.046 175.491 175.510 0.045 0.000 1.348 127 N CA -0.052 53.059 53.050 0.102 0.000 1.109 127 N CB 0.595 39.088 38.487 0.010 0.000 1.415 127 N HN 0.711 nan 8.380 nan 0.000 0.529 128 S N -1.627 114.111 115.700 0.063 0.000 2.688 128 S HA 0.374 4.843 4.470 -0.000 0.000 0.269 128 S C -3.366 171.236 174.600 0.003 0.000 1.060 128 S CA -1.068 57.139 58.200 0.012 0.000 0.844 128 S CB 1.242 64.419 63.200 -0.037 0.000 1.095 128 S HN -0.175 nan 8.310 nan 0.000 0.466 129 P HA 0.441 nan 4.420 nan 0.000 0.266 129 P C -1.091 176.161 177.300 -0.082 0.000 1.195 129 P CA -0.157 62.913 63.100 -0.050 0.000 0.768 129 P CB 0.261 31.932 31.700 -0.048 0.000 0.838 130 L N 2.646 123.768 121.223 -0.168 0.000 2.362 130 L HA 0.656 4.996 4.340 -0.000 0.000 0.271 130 L C -0.799 175.883 176.870 -0.313 0.000 1.002 130 L CA -0.323 54.393 54.840 -0.207 0.000 0.818 130 L CB 2.392 44.233 42.059 -0.363 0.000 1.298 130 L HN 0.263 nan 8.230 nan 0.000 0.420 131 Q N 3.369 123.071 119.800 -0.163 0.000 2.284 131 Q HA 0.934 5.273 4.340 -0.000 0.000 0.269 131 Q C -1.863 174.181 176.000 0.072 0.000 1.026 131 Q CA -0.118 55.585 55.803 -0.168 0.000 0.831 131 Q CB 1.852 30.526 28.738 -0.107 0.000 1.322 131 Q HN 1.528 nan 8.270 nan 0.000 0.419 132 A N 2.199 125.140 122.820 0.202 0.000 2.597 132 A HA 0.614 4.934 4.320 -0.000 0.000 0.292 132 A C 0.227 178.023 177.584 0.352 0.000 1.057 132 A CA 0.069 52.309 52.037 0.337 0.000 0.674 132 A CB 1.400 20.700 19.000 0.500 0.000 1.278 132 A HN 0.848 nan 8.150 nan 0.000 0.416 133 E N 0.613 120.949 120.200 0.227 0.000 2.031 133 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 133 E C 0.210 176.931 176.600 0.201 0.000 0.994 133 E CA 2.182 58.688 56.400 0.177 0.000 0.800 133 E CB 0.080 29.843 29.700 0.107 0.000 0.752 133 E HN 0.664 nan 8.360 nan 0.000 0.447 134 E N -1.139 119.161 120.200 0.168 0.000 2.272 134 E HA 0.399 4.748 4.350 -0.000 0.000 0.269 134 E C -1.500 175.145 176.600 0.074 0.000 0.877 134 E CA -0.676 55.779 56.400 0.092 0.000 0.755 134 E CB 1.939 31.655 29.700 0.026 0.000 1.192 134 E HN 0.053 nan 8.360 nan 0.000 0.422 135 F N 1.753 121.558 119.950 -0.241 0.000 2.556 135 F HA 0.294 4.821 4.527 -0.000 0.000 0.314 135 F C -0.963 174.685 175.800 -0.252 0.000 1.106 135 F CA -0.576 57.235 58.000 -0.315 0.000 0.911 135 F CB 1.763 40.308 39.000 -0.759 0.000 1.190 135 F HN 0.366 nan 8.300 nan 0.000 0.448 136 E N 4.460 124.336 120.200 -0.540 0.000 2.185 136 E HA 0.675 5.025 4.350 -0.000 0.000 0.261 136 E C -1.681 174.794 176.600 -0.208 0.000 0.879 136 E CA -0.852 55.389 56.400 -0.265 0.000 0.756 136 E CB 1.406 30.963 29.700 -0.238 0.000 1.152 136 E HN 0.742 nan 8.360 nan 0.000 0.416 137 A N 3.560 126.438 122.820 0.097 0.000 2.249 137 A HA 0.694 5.014 4.320 -0.000 0.000 0.314 137 A C -0.027 177.599 177.584 0.071 0.000 1.290 137 A CA -0.141 52.032 52.037 0.226 0.000 0.893 137 A CB 1.227 20.468 19.000 0.403 0.000 1.165 137 A HN 0.582 nan 8.150 nan 0.000 0.530 138 G N 0.752 109.585 108.800 0.054 0.000 2.513 138 G HA2 0.586 4.546 3.960 -0.000 0.000 0.317 138 G HA3 0.586 4.546 3.960 -0.000 0.000 0.317 138 G C -1.551 173.369 174.900 0.033 0.000 1.277 138 G CA -0.385 44.725 45.100 0.017 0.000 0.955 138 G HN 0.918 nan 8.290 nan 0.000 0.484 139 L N 2.143 123.379 121.223 0.021 0.000 2.491 139 L HA 0.792 5.132 4.340 -0.000 0.000 0.267 139 L C -0.265 176.608 176.870 0.006 0.000 0.971 139 L CA -0.615 54.237 54.840 0.020 0.000 0.857 139 L CB 1.588 43.663 42.059 0.026 0.000 1.226 139 L HN 0.778 nan 8.230 nan 0.000 0.408 140 A N 3.412 126.233 122.820 0.003 0.000 2.331 140 A HA 0.937 5.257 4.320 -0.000 0.000 0.320 140 A C 0.583 178.166 177.584 -0.002 0.000 1.138 140 A CA 0.354 52.389 52.037 -0.003 0.000 0.790 140 A CB 0.951 19.946 19.000 -0.007 0.000 1.206 140 A HN 1.751 nan 8.150 nan 0.000 0.470 141 G N 1.204 110.002 108.800 -0.003 0.000 2.964 141 G HA2 0.056 4.016 3.960 -0.000 0.000 0.229 141 G HA3 0.056 4.016 3.960 -0.000 0.000 0.229 141 G C 0.048 174.948 174.900 0.000 0.000 1.395 141 G CA 0.040 45.139 45.100 -0.002 0.000 1.060 141 G HN 1.640 nan 8.290 nan 0.000 0.568 142 S N 0.226 115.928 115.700 0.003 0.000 2.568 142 S HA 0.945 5.415 4.470 -0.000 0.000 0.293 142 S C 0.417 175.022 174.600 0.008 0.000 1.089 142 S CA 0.754 58.957 58.200 0.006 0.000 0.945 142 S CB 1.565 64.772 63.200 0.010 0.000 1.077 142 S HN 2.603 nan 8.310 nan 0.000 0.485 143 G N 0.603 109.404 108.800 0.002 0.000 2.302 143 G HA2 0.269 4.229 3.960 -0.000 0.000 0.276 143 G HA3 0.269 4.229 3.960 -0.000 0.000 0.276 143 G C -1.974 172.889 174.900 -0.061 0.000 1.316 143 G CA -0.408 44.686 45.100 -0.009 0.000 0.988 143 G HN 0.920 nan 8.290 nan 0.000 0.479 144 I N -0.512 119.969 120.570 -0.148 0.000 2.752 144 I HA 0.731 4.900 4.170 -0.000 0.000 0.295 144 I C -1.207 174.745 176.117 -0.276 0.000 1.219 144 I CA -1.421 59.734 61.300 -0.241 0.000 1.030 144 I CB 1.897 39.677 38.000 -0.368 0.000 1.259 144 I HN 0.574 nan 8.210 nan 0.000 0.423 145 I N 6.534 126.961 120.570 -0.238 0.000 2.382 145 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 145 I C -0.759 175.040 176.117 -0.530 0.000 1.002 145 I CA -0.556 60.597 61.300 -0.245 0.000 1.135 145 I CB 1.587 39.534 38.000 -0.089 0.000 1.288 145 I HN 0.470 nan 8.210 nan 0.000 0.448 146 Q N 5.895 125.451 119.800 -0.407 0.000 2.333 146 Q HA 0.412 4.752 4.340 -0.000 0.000 0.268 146 Q C -1.378 174.448 176.000 -0.290 0.000 1.007 146 Q CA -0.693 54.786 55.803 -0.539 0.000 0.810 146 Q CB 2.500 30.904 28.738 -0.558 0.000 1.264 146 Q HN 0.377 nan 8.270 nan 0.000 0.452 147 F N 3.402 123.074 119.950 -0.463 0.000 2.334 147 F HA 0.233 4.760 4.527 -0.000 0.000 0.365 147 F C 1.492 177.201 175.800 -0.151 0.000 1.124 147 F CA -0.660 57.222 58.000 -0.197 0.000 1.166 147 F CB 0.292 39.237 39.000 -0.092 0.000 1.355 147 F HN 0.521 nan 8.300 nan 0.000 0.532 148 H N -0.188 118.997 119.070 0.191 0.000 2.495 148 H HA -0.011 4.545 4.556 -0.000 0.000 0.287 148 H C 0.368 175.764 175.328 0.112 0.000 1.033 148 H CA 0.877 57.004 56.048 0.132 0.000 1.307 148 H CB 0.552 30.376 29.762 0.103 0.000 1.401 148 H HN 0.401 nan 8.280 nan 0.000 0.555 149 D N 0.001 120.525 120.400 0.207 0.000 2.585 149 D HA 0.058 4.698 4.640 -0.000 0.000 0.254 149 D C -0.233 176.131 176.300 0.107 0.000 1.067 149 D CA -0.429 53.651 54.000 0.133 0.000 1.090 149 D CB 1.582 42.435 40.800 0.088 0.000 1.408 149 D HN 0.081 nan 8.370 nan 0.000 0.554 150 T N -0.843 113.770 114.554 0.099 0.000 2.891 150 T HA 0.429 4.778 4.350 -0.000 0.000 0.296 150 T C -0.125 174.574 174.700 -0.003 0.000 1.025 150 T CA -0.378 61.798 62.100 0.127 0.000 1.149 150 T CB 0.162 69.099 68.868 0.116 0.000 1.007 150 T HN 0.407 nan 8.240 nan 0.000 0.528 151 A N 3.438 126.251 122.820 -0.011 0.000 2.340 151 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 151 A C 0.114 177.393 177.584 -0.509 0.000 1.195 151 A CA -0.766 51.074 52.037 -0.330 0.000 0.769 151 A CB 1.483 20.403 19.000 -0.133 0.000 1.163 151 A HN 0.992 nan 8.150 nan 0.000 0.472 152 S N 2.429 117.626 115.700 -0.839 0.000 2.478 152 S HA 0.899 5.369 4.470 -0.000 0.000 0.312 152 S C -0.996 173.103 174.600 -0.836 0.000 1.094 152 S CA -0.323 57.538 58.200 -0.565 0.000 1.081 152 S CB 0.002 63.061 63.200 -0.234 0.000 1.007 152 S HN 0.503 nan 8.310 nan 0.000 0.475 153 F N 0.875 120.876 119.950 0.085 0.000 2.692 153 F HA 0.464 4.991 4.527 -0.000 0.000 0.320 153 F C 1.407 177.252 175.800 0.075 0.000 1.123 153 F CA -0.992 57.056 58.000 0.081 0.000 0.961 153 F CB 0.899 39.963 39.000 0.107 0.000 1.383 153 F HN 0.383 nan 8.300 nan 0.000 0.483 154 T N -0.831 113.891 114.554 0.279 0.000 2.866 154 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 154 T C 0.097 174.887 174.700 0.150 0.000 1.033 154 T CA 0.843 63.043 62.100 0.166 0.000 1.145 154 T CB -0.124 68.812 68.868 0.114 0.000 0.866 154 T HN 0.279 nan 8.240 nan 0.000 0.434 155 N N 1.409 120.193 118.700 0.140 0.000 2.399 155 N HA 0.512 5.251 4.740 -0.000 0.000 0.284 155 N C -1.717 173.797 175.510 0.007 0.000 1.025 155 N CA -0.528 52.559 53.050 0.061 0.000 0.885 155 N CB 2.162 40.660 38.487 0.019 0.000 1.339 155 N HN 0.102 nan 8.380 nan 0.000 0.487 156 L N 1.013 122.216 121.223 -0.032 0.000 2.305 156 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 156 L C -0.390 176.398 176.870 -0.136 0.000 1.013 156 L CA -0.483 54.271 54.840 -0.144 0.000 0.819 156 L CB 1.197 43.200 42.059 -0.094 0.000 1.227 156 L HN 0.252 nan 8.230 nan 0.000 0.417 157 K N 6.592 126.913 120.400 -0.131 0.000 2.358 157 K HA 0.679 4.999 4.320 -0.000 0.000 0.260 157 K C -0.977 175.535 176.600 -0.147 0.000 0.956 157 K CA -0.249 55.954 56.287 -0.140 0.000 0.834 157 K CB 0.832 33.264 32.500 -0.113 0.000 1.102 157 K HN 0.672 nan 8.250 nan 0.000 0.431 158 I N 3.470 123.916 120.570 -0.207 0.000 2.378 158 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 158 I C 0.094 176.129 176.117 -0.136 0.000 0.992 158 I CA -0.569 60.593 61.300 -0.229 0.000 1.154 158 I CB 1.937 39.652 38.000 -0.475 0.000 1.315 158 I HN 0.634 nan 8.210 nan 0.000 0.448 159 E N 7.387 127.538 120.200 -0.082 0.000 2.216 159 E HA 0.556 4.906 4.350 -0.000 0.000 0.260 159 E C -1.180 175.404 176.600 -0.026 0.000 0.880 159 E CA -0.472 55.897 56.400 -0.051 0.000 0.765 159 E CB 2.522 32.194 29.700 -0.047 0.000 1.174 159 E HN 0.454 nan 8.360 nan 0.000 0.417 160 I N 2.048 122.607 120.570 -0.019 0.000 2.418 160 I HA 0.537 4.707 4.170 -0.000 0.000 0.287 160 I C -0.464 175.648 176.117 -0.007 0.000 1.008 160 I CA -0.840 60.457 61.300 -0.005 0.000 1.104 160 I CB 1.870 39.873 38.000 0.004 0.000 1.264 160 I HN 0.444 nan 8.210 nan 0.000 0.438 161 A N 4.958 127.774 122.820 -0.007 0.000 2.323 161 A HA 0.898 5.218 4.320 -0.000 0.000 0.305 161 A C 0.267 177.848 177.584 -0.006 0.000 1.275 161 A CA 0.192 52.224 52.037 -0.008 0.000 0.804 161 A CB 0.732 19.725 19.000 -0.011 0.000 1.152 161 A HN 1.084 nan 8.150 nan 0.000 0.487 162 G N 0.732 109.529 108.800 -0.006 0.000 2.254 162 G HA2 0.117 4.076 3.960 -0.000 0.000 0.193 162 G HA3 0.117 4.076 3.960 -0.000 0.000 0.193 162 G C -0.214 174.683 174.900 -0.005 0.000 1.233 162 G CA -0.038 45.059 45.100 -0.005 0.000 1.290 162 G HN 1.296 nan 8.290 nan 0.000 0.517 163 S N 1.293 116.991 115.700 -0.003 0.000 2.406 163 S HA 0.694 5.164 4.470 -0.000 0.000 0.224 163 S C 0.227 174.825 174.600 -0.004 0.000 1.426 163 S CA 0.223 58.421 58.200 -0.003 0.000 1.179 163 S CB 0.748 63.947 63.200 -0.001 0.000 1.042 163 S HN 1.524 nan 8.310 nan 0.000 0.479 164 G N 1.321 110.118 108.800 -0.005 0.000 2.574 164 G HA2 0.711 4.671 3.960 -0.000 0.000 0.299 164 G HA3 0.711 4.671 3.960 -0.000 0.000 0.299 164 G C -1.908 172.989 174.900 -0.007 0.000 1.298 164 G CA -0.634 44.462 45.100 -0.006 0.000 0.952 164 G HN 0.381 nan 8.290 nan 0.000 0.477 165 D N -0.493 119.895 120.400 -0.019 0.000 2.575 165 D HA 0.517 5.157 4.640 -0.000 0.000 0.236 165 D C -1.527 174.767 176.300 -0.010 0.000 1.075 165 D CA -0.173 53.815 54.000 -0.020 0.000 0.860 165 D CB 2.738 43.505 40.800 -0.054 0.000 1.475 165 D HN 0.219 nan 8.370 nan 0.000 0.474 166 F N 1.557 121.420 119.950 -0.146 0.000 2.518 166 F HA 0.540 5.067 4.527 -0.000 0.000 0.323 166 F C -1.479 174.188 175.800 -0.222 0.000 1.129 166 F CA -0.544 57.331 58.000 -0.208 0.000 0.920 166 F CB 1.365 40.244 39.000 -0.201 0.000 1.160 166 F HN 0.048 nan 8.300 nan 0.000 0.440 167 V N 4.768 124.132 119.914 -0.916 0.000 2.525 167 V HA 0.770 4.890 4.120 -0.000 0.000 0.299 167 V C -0.238 175.363 176.094 -0.821 0.000 1.034 167 V CA -0.564 61.360 62.300 -0.626 0.000 0.863 167 V CB 1.546 33.153 31.823 -0.360 0.000 0.999 167 V HN 1.041 nan 8.190 nan 0.000 0.423 168 G N 2.038 110.553 108.800 -0.475 0.000 2.824 168 G HA2 0.359 4.319 3.960 -0.000 0.000 0.288 168 G HA3 0.359 4.319 3.960 -0.000 0.000 0.288 168 G C -0.008 174.842 174.900 -0.082 0.000 1.554 168 G CA -0.369 44.628 45.100 -0.172 0.000 1.107 168 G HN 0.753 nan 8.290 nan 0.000 0.566 169 H N 1.250 120.326 119.070 0.009 0.000 2.548 169 H HA 0.086 4.642 4.556 -0.000 0.000 0.268 169 H C 0.591 175.915 175.328 -0.006 0.000 0.975 169 H CA 0.748 56.804 56.048 0.013 0.000 1.195 169 H CB 0.935 30.709 29.762 0.020 0.000 1.397 169 H HN 0.359 nan 8.280 nan 0.000 0.572 170 K N 1.342 121.807 120.400 0.109 0.000 3.237 170 K HA 0.273 4.592 4.320 -0.000 0.000 0.197 170 K C -0.844 175.703 176.600 -0.088 0.000 1.133 170 K CA -0.136 56.165 56.287 0.023 0.000 0.944 170 K CB 1.774 34.391 32.500 0.196 0.000 0.952 170 K HN -0.144 nan 8.250 nan 0.000 0.515 171 V N 1.464 121.259 119.914 -0.198 0.000 2.509 171 V HA 0.315 4.435 4.120 -0.000 0.000 0.284 171 V C -0.742 175.101 176.094 -0.419 0.000 1.047 171 V CA -0.387 61.870 62.300 -0.072 0.000 0.952 171 V CB 0.480 32.407 31.823 0.173 0.000 0.988 171 V HN 0.293 nan 8.190 nan 0.000 0.469 172 Y N 3.643 123.994 120.300 0.086 0.000 2.322 172 Y HA 0.640 5.190 4.550 -0.000 0.000 0.324 172 Y C 0.076 176.023 175.900 0.078 0.000 1.027 172 Y CA -0.723 57.410 58.100 0.056 0.000 1.179 172 Y CB 1.904 40.363 38.460 -0.001 0.000 1.136 172 Y HN 0.903 nan 8.280 nan 0.000 0.449 173 C N -0.367 119.064 119.300 0.218 0.000 3.321 173 C HA 0.494 4.954 4.460 -0.000 0.000 0.329 173 C C 0.805 175.876 174.990 0.136 0.000 1.394 173 C CA -0.846 58.294 59.018 0.203 0.000 1.291 173 C CB 1.728 29.640 27.740 0.285 0.000 1.606 173 C HN 0.899 nan 8.230 nan 0.000 0.463 174 E N 0.351 120.619 120.200 0.113 0.000 2.086 174 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 174 E C 0.005 176.633 176.600 0.046 0.000 0.975 174 E CA 0.991 57.435 56.400 0.074 0.000 0.813 174 E CB 0.234 29.972 29.700 0.063 0.000 0.768 174 E HN 0.743 nan 8.360 nan 0.000 0.457 175 E N 0.598 120.821 120.200 0.038 0.000 2.263 175 E HA 0.414 4.763 4.350 -0.000 0.000 0.268 175 E C -1.424 175.153 176.600 -0.039 0.000 0.884 175 E CA -0.328 56.066 56.400 -0.010 0.000 0.766 175 E CB 2.592 32.280 29.700 -0.020 0.000 1.196 175 E HN -0.033 nan 8.360 nan 0.000 0.416 176 L N 3.344 124.503 121.223 -0.106 0.000 2.362 176 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 176 L C -1.297 175.384 176.870 -0.315 0.000 0.998 176 L CA -0.596 54.135 54.840 -0.182 0.000 0.820 176 L CB 1.339 43.292 42.059 -0.177 0.000 1.270 176 L HN 0.445 nan 8.230 nan 0.000 0.415 177 N N 3.634 122.157 118.700 -0.295 0.000 2.531 177 N HA 0.418 5.158 4.740 -0.000 0.000 0.268 177 N C -0.962 174.369 175.510 -0.299 0.000 1.023 177 N CA -0.280 52.582 53.050 -0.313 0.000 0.896 177 N CB 2.067 40.439 38.487 -0.191 0.000 1.233 177 N HN 0.799 nan 8.380 nan 0.000 0.512 178 G N 2.101 110.681 108.800 -0.367 0.000 2.370 178 G HA2 0.255 4.214 3.960 -0.000 0.000 0.317 178 G HA3 0.255 4.214 3.960 -0.000 0.000 0.317 178 G C -0.538 174.350 174.900 -0.020 0.000 1.162 178 G CA -0.339 44.679 45.100 -0.137 0.000 0.922 178 G HN 0.589 nan 8.290 nan 0.000 0.454 182 G N 0.722 109.517 108.800 -0.008 0.000 2.390 182 G HA2 0.344 4.304 3.960 -0.000 0.000 0.202 182 G HA3 0.344 4.304 3.960 -0.000 0.000 0.202 182 G C -0.147 174.747 174.900 -0.010 0.000 1.210 182 G CA 0.009 45.105 45.100 -0.008 0.000 1.271 182 G HN 1.804 nan 8.290 nan 0.000 0.543 183 S N 2.430 118.125 115.700 -0.010 0.000 2.622 183 S HA 0.676 5.146 4.470 -0.000 0.000 0.283 183 S C -0.543 174.049 174.600 -0.013 0.000 1.197 183 S CA -0.777 57.416 58.200 -0.012 0.000 1.146 183 S CB 0.725 63.919 63.200 -0.010 0.000 1.007 183 S HN 0.625 nan 8.310 nan 0.000 0.478 184 N N 1.355 120.044 118.700 -0.018 0.000 2.262 184 N HA 0.533 5.273 4.740 -0.000 0.000 0.295 184 N C -1.220 174.273 175.510 -0.029 0.000 1.161 184 N CA -0.569 52.471 53.050 -0.017 0.000 0.767 184 N CB 2.206 40.687 38.487 -0.010 0.000 1.499 184 N HN 0.276 nan 8.380 nan 0.000 0.476 185 T N 1.157 115.696 114.554 -0.025 0.000 2.841 185 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 185 T C -0.068 174.620 174.700 -0.019 0.000 0.991 185 T CA -0.392 61.683 62.100 -0.042 0.000 0.966 185 T CB 0.996 69.839 68.868 -0.042 0.000 0.962 185 T HN 0.275 nan 8.240 nan 0.000 0.438 186 I N 3.346 123.889 120.570 -0.045 0.000 2.382 186 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 186 I C -0.522 175.575 176.117 -0.033 0.000 1.007 186 I CA -0.950 60.361 61.300 0.019 0.000 1.142 186 I CB 1.604 39.611 38.000 0.011 0.000 1.289 186 I HN 0.262 nan 8.210 nan 0.000 0.453 187 V N 7.817 127.724 119.914 -0.012 0.000 2.370 187 V HA 0.466 4.586 4.120 -0.000 0.000 0.279 187 V C 0.057 176.084 176.094 -0.113 0.000 1.029 187 V CA -0.330 61.904 62.300 -0.109 0.000 0.870 187 V CB 1.608 33.327 31.823 -0.173 0.000 0.984 187 V HN 0.503 nan 8.190 nan 0.000 0.451 188 L N 3.924 125.088 121.223 -0.098 0.000 2.370 188 L HA 0.970 5.310 4.340 -0.000 0.000 0.266 188 L C 0.285 177.117 176.870 -0.064 0.000 1.002 188 L CA -0.423 54.392 54.840 -0.041 0.000 0.818 188 L CB 2.512 44.612 42.059 0.069 0.000 1.325 188 L HN 0.762 nan 8.230 nan 0.000 0.418 189 G N -0.144 108.625 108.800 -0.050 0.000 2.706 189 G HA2 0.700 4.660 3.960 -0.000 0.000 0.297 189 G HA3 0.700 4.660 3.960 -0.000 0.000 0.297 189 G C -0.615 174.226 174.900 -0.100 0.000 1.403 189 G CA 0.074 45.169 45.100 -0.008 0.000 0.954 189 G HN 1.002 nan 8.290 nan 0.000 0.500 190 G N -0.531 108.189 108.800 -0.133 0.000 2.250 190 G HA2 0.410 4.370 3.960 -0.000 0.000 0.196 190 G HA3 0.410 4.370 3.960 -0.000 0.000 0.196 190 G C -0.578 174.211 174.900 -0.186 0.000 1.308 190 G CA 0.170 45.043 45.100 -0.378 0.000 1.207 190 G HN 1.402 nan 8.290 nan 0.000 0.505 191 T N 0.166 114.599 114.554 -0.202 0.000 2.928 191 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 191 T C -0.765 173.975 174.700 0.067 0.000 1.000 191 T CA -0.246 61.882 62.100 0.045 0.000 0.989 191 T CB 1.987 70.983 68.868 0.214 0.000 1.005 191 T HN 1.172 nan 8.240 nan 0.000 0.442 192 V N 1.811 121.770 119.914 0.074 0.000 2.841 192 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 192 V C 1.121 177.259 176.094 0.073 0.000 1.090 192 V CA -0.638 61.707 62.300 0.075 0.000 0.930 192 V CB 2.163 34.022 31.823 0.060 0.000 1.014 192 V HN 0.978 nan 8.190 nan 0.000 0.425 193 G N 3.264 112.101 108.800 0.061 0.000 2.499 193 G HA2 0.156 4.115 3.960 -0.000 0.000 0.213 193 G HA3 0.156 4.115 3.960 -0.000 0.000 0.213 193 G C 0.355 175.276 174.900 0.035 0.000 1.230 193 G CA 0.468 45.599 45.100 0.051 0.000 0.813 193 G HN 0.535 nan 8.290 nan 0.000 0.542 194 I N 1.098 121.675 120.570 0.011 0.000 2.410 194 I HA 0.547 4.717 4.170 -0.000 0.000 0.286 194 I C -0.495 175.584 176.117 -0.063 0.000 1.009 194 I CA -0.780 60.512 61.300 -0.014 0.000 1.111 194 I CB 2.193 40.180 38.000 -0.021 0.000 1.262 194 I HN 0.191 nan 8.210 nan 0.000 0.443 195 A N 6.256 129.031 122.820 -0.076 0.000 2.288 195 A HA 0.645 4.965 4.320 -0.000 0.000 0.320 195 A C -0.448 176.955 177.584 -0.303 0.000 1.217 195 A CA -0.480 51.420 52.037 -0.229 0.000 0.840 195 A CB 0.669 19.604 19.000 -0.108 0.000 1.179 195 A HN 0.730 nan 8.150 nan 0.000 0.504 196 E N 1.376 121.285 120.200 -0.486 0.000 2.187 196 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 196 E C -1.769 174.488 176.600 -0.572 0.000 0.896 196 E CA -0.194 55.995 56.400 -0.352 0.000 0.766 196 E CB 1.881 31.459 29.700 -0.204 0.000 1.142 196 E HN 0.548 nan 8.360 nan 0.000 0.408 197 F N 0.755 120.678 119.950 -0.046 0.000 2.529 197 F HA 0.312 4.838 4.527 -0.000 0.000 0.320 197 F C 0.134 175.907 175.800 -0.046 0.000 1.118 197 F CA -0.657 57.310 58.000 -0.054 0.000 0.915 197 F CB 2.151 41.118 39.000 -0.055 0.000 1.161 197 F HN 0.174 nan 8.300 nan 0.000 0.445 198 S N 4.226 119.998 115.700 0.119 0.000 2.498 198 S HA 0.683 5.153 4.470 -0.000 0.000 0.317 198 S C -0.565 174.067 174.600 0.053 0.000 1.090 198 S CA -0.513 57.722 58.200 0.058 0.000 1.089 198 S CB 0.736 63.944 63.200 0.014 0.000 0.997 198 S HN 0.396 nan 8.310 nan 0.000 0.470 199 I N 2.764 123.355 120.570 0.034 0.000 2.406 199 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 199 I C -0.163 175.956 176.117 0.004 0.000 0.999 199 I CA -0.679 60.629 61.300 0.014 0.000 1.124 199 I CB 1.655 39.655 38.000 -0.001 0.000 1.289 199 I HN 0.648 nan 8.210 nan 0.000 0.441 200 A N 4.995 127.814 122.820 -0.001 0.000 2.323 200 A HA 0.845 5.165 4.320 -0.000 0.000 0.305 200 A C 0.314 177.894 177.584 -0.007 0.000 1.275 200 A CA 0.230 52.264 52.037 -0.004 0.000 0.804 200 A CB 0.781 19.778 19.000 -0.005 0.000 1.152 200 A HN 1.077 nan 8.150 nan 0.000 0.487 201 G N 1.257 110.053 108.800 -0.008 0.000 2.846 201 G HA2 0.005 3.965 3.960 -0.000 0.000 0.225 201 G HA3 0.005 3.965 3.960 -0.000 0.000 0.225 201 G C -0.001 174.892 174.900 -0.012 0.000 1.285 201 G CA -0.051 45.044 45.100 -0.009 0.000 1.055 201 G HN 1.476 nan 8.290 nan 0.000 0.579 202 S N 0.700 116.391 115.700 -0.014 0.000 2.478 202 S HA 0.740 5.210 4.470 -0.000 0.000 0.312 202 S C 0.144 174.729 174.600 -0.026 0.000 1.094 202 S CA 0.232 58.420 58.200 -0.020 0.000 1.081 202 S CB 1.539 64.728 63.200 -0.018 0.000 1.007 202 S HN 1.814 nan 8.310 nan 0.000 0.475 203 G N 1.450 110.229 108.800 -0.036 0.000 2.701 203 G HA2 0.599 4.559 3.960 -0.000 0.000 0.300 203 G HA3 0.599 4.559 3.960 -0.000 0.000 0.300 203 G C -1.195 173.657 174.900 -0.080 0.000 1.410 203 G CA -0.519 44.550 45.100 -0.052 0.000 1.014 203 G HN 0.520 nan 8.290 nan 0.000 0.509 204 T N 0.849 115.344 114.554 -0.098 0.000 2.824 204 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 204 T C -0.607 173.979 174.700 -0.190 0.000 0.993 204 T CA -0.422 61.600 62.100 -0.129 0.000 0.967 204 T CB 1.905 70.715 68.868 -0.096 0.000 0.960 204 T HN 0.382 nan 8.240 nan 0.000 0.441 205 V N 4.741 124.494 119.914 -0.270 0.000 2.376 205 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 205 V C -0.193 175.699 176.094 -0.336 0.000 1.015 205 V CA -0.890 61.181 62.300 -0.382 0.000 0.834 205 V CB 1.325 32.736 31.823 -0.688 0.000 1.001 205 V HN 0.665 nan 8.190 nan 0.000 0.428 206 R N 4.219 124.561 120.500 -0.263 0.000 2.346 206 R HA 0.607 4.947 4.340 -0.000 0.000 0.309 206 R C 0.234 176.414 176.300 -0.201 0.000 1.119 206 R CA -0.150 55.797 56.100 -0.257 0.000 1.112 206 R CB 1.307 31.514 30.300 -0.154 0.000 1.132 206 R HN 0.730 nan 8.270 nan 0.000 0.538 207 A N 2.349 125.027 122.820 -0.236 0.000 2.705 207 A HA 0.225 4.545 4.320 -0.000 0.000 0.294 207 A C 0.439 178.073 177.584 0.084 0.000 1.039 207 A CA -0.367 51.632 52.037 -0.064 0.000 1.005 207 A CB -0.099 18.883 19.000 -0.030 0.000 1.192 207 A HN 0.401 nan 8.150 nan 0.000 0.513 208 F N 0.499 120.496 119.950 0.080 0.000 2.234 208 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 208 F C 1.329 177.211 175.800 0.138 0.000 1.087 208 F CA 1.253 59.333 58.000 0.134 0.000 1.340 208 F CB 0.086 39.149 39.000 0.105 0.000 1.031 208 F HN 0.295 nan 8.300 nan 0.000 0.500 209 D N -1.220 119.342 120.400 0.270 0.000 2.319 209 D HA 0.006 4.646 4.640 -0.000 0.000 0.230 209 D C -0.000 176.351 176.300 0.085 0.000 1.094 209 D CA 0.351 54.442 54.000 0.153 0.000 0.856 209 D CB -0.180 40.710 40.800 0.151 0.000 0.915 209 D HN 0.084 nan 8.370 nan 0.000 0.517 210 C N 1.349 120.719 119.300 0.116 0.000 2.271 210 C HA 0.433 4.893 4.460 -0.000 0.000 0.323 210 C C 0.770 175.834 174.990 0.124 0.000 1.245 210 C CA -0.319 58.745 59.018 0.078 0.000 1.548 210 C CB -0.428 27.363 27.740 0.085 0.000 2.214 210 C HN 0.089 nan 8.230 nan 0.000 0.477 214 E N 0.721 120.951 120.200 0.051 0.000 2.263 214 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 214 E C -1.342 175.280 176.600 0.038 0.000 0.884 214 E CA -0.790 55.627 56.400 0.028 0.000 0.766 214 E CB 3.066 32.772 29.700 0.011 0.000 1.196 214 E HN -0.080 nan 8.360 nan 0.000 0.416 215 L N 2.255 123.502 121.223 0.040 0.000 2.322 215 L HA 0.490 4.829 4.340 -0.000 0.000 0.281 215 L C -0.956 175.945 176.870 0.053 0.000 1.014 215 L CA -0.137 54.750 54.840 0.078 0.000 0.815 215 L CB 1.423 43.541 42.059 0.098 0.000 1.247 215 L HN 0.636 nan 8.230 nan 0.000 0.421 216 E N 4.648 124.891 120.200 0.071 0.000 2.274 216 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 216 E C -1.752 174.898 176.600 0.084 0.000 0.891 216 E CA -0.674 55.752 56.400 0.043 0.000 0.784 216 E CB 1.268 30.968 29.700 -0.000 0.000 1.225 216 E HN 0.875 nan 8.360 nan 0.000 0.412 217 C N 2.016 121.363 119.300 0.079 0.000 2.888 217 C HA 0.748 5.208 4.460 -0.000 0.000 0.308 217 C C -1.054 173.966 174.990 0.050 0.000 1.213 217 C CA -1.060 58.018 59.018 0.100 0.000 1.461 217 C CB 1.142 28.956 27.740 0.124 0.000 1.934 217 C HN 0.717 nan 8.230 nan 0.000 0.474 218 K N 2.263 122.691 120.400 0.047 0.000 2.579 218 K HA 0.660 4.980 4.320 -0.000 0.000 0.250 218 K C -1.253 175.360 176.600 0.021 0.000 0.952 218 K CA -0.220 56.081 56.287 0.024 0.000 0.857 218 K CB 1.637 34.146 32.500 0.014 0.000 1.123 218 K HN 0.687 nan 8.250 nan 0.000 0.433 219 I N 2.100 122.677 120.570 0.012 0.000 2.377 219 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 219 I C -0.225 175.892 176.117 0.001 0.000 0.987 219 I CA -0.767 60.536 61.300 0.005 0.000 1.185 219 I CB 1.847 39.847 38.000 -0.001 0.000 1.341 219 I HN 0.616 nan 8.210 nan 0.000 0.455 220 A N 5.006 127.825 122.820 -0.001 0.000 2.586 220 A HA 0.805 5.125 4.320 -0.000 0.000 0.320 220 A C 0.263 177.844 177.584 -0.005 0.000 1.281 220 A CA 0.212 52.247 52.037 -0.003 0.000 0.775 220 A CB 0.483 19.481 19.000 -0.003 0.000 1.122 220 A HN 1.058 nan 8.150 nan 0.000 0.470 221 G N 0.593 109.390 108.800 -0.006 0.000 2.214 221 G HA2 0.128 4.088 3.960 -0.000 0.000 0.200 221 G HA3 0.128 4.088 3.960 -0.000 0.000 0.200 221 G C -0.198 174.696 174.900 -0.009 0.000 1.126 221 G CA 0.009 45.105 45.100 -0.008 0.000 1.284 221 G HN 1.299 nan 8.290 nan 0.000 0.493 222 S N 0.550 116.242 115.700 -0.013 0.000 2.561 222 S HA 0.728 5.198 4.470 -0.000 0.000 0.303 222 S C 0.024 174.609 174.600 -0.024 0.000 1.110 222 S CA 0.172 58.362 58.200 -0.017 0.000 1.034 222 S CB 1.525 64.715 63.200 -0.016 0.000 1.010 222 S HN 1.699 nan 8.310 nan 0.000 0.482 223 G N 1.282 110.065 108.800 -0.028 0.000 2.643 223 G HA2 0.574 4.533 3.960 -0.000 0.000 0.305 223 G HA3 0.574 4.533 3.960 -0.000 0.000 0.305 223 G C -1.958 172.910 174.900 -0.052 0.000 1.387 223 G CA -0.452 44.622 45.100 -0.043 0.000 0.982 223 G HN 0.502 nan 8.290 nan 0.000 0.501 224 D N 2.140 122.494 120.400 -0.078 0.000 2.469 224 D HA 0.422 5.061 4.640 -0.000 0.000 0.251 224 D C -0.476 175.739 176.300 -0.141 0.000 1.173 224 D CA -0.296 53.652 54.000 -0.087 0.000 0.882 224 D CB 1.137 41.891 40.800 -0.076 0.000 1.129 224 D HN 0.252 nan 8.370 nan 0.000 0.549 225 I N 2.669 123.155 120.570 -0.140 0.000 2.406 225 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 225 I C -0.019 175.970 176.117 -0.214 0.000 0.999 225 I CA -0.708 60.469 61.300 -0.205 0.000 1.124 225 I CB 1.965 39.861 38.000 -0.174 0.000 1.289 225 I HN 0.150 nan 8.210 nan 0.000 0.441 226 E N 5.366 125.344 120.200 -0.369 0.000 2.199 226 E HA 0.784 5.134 4.350 -0.000 0.000 0.265 226 E C -1.075 175.222 176.600 -0.506 0.000 0.882 226 E CA -0.673 55.341 56.400 -0.643 0.000 0.759 226 E CB 2.629 31.530 29.700 -1.331 0.000 1.148 226 E HN 0.706 nan 8.360 nan 0.000 0.412 227 A N 2.558 125.312 122.820 -0.110 0.000 2.604 227 A HA 0.535 4.854 4.320 -0.000 0.000 0.295 227 A C -1.941 175.893 177.584 0.418 0.000 1.067 227 A CA -0.726 51.406 52.037 0.158 0.000 0.683 227 A CB 0.964 20.032 19.000 0.113 0.000 1.281 227 A HN 0.543 nan 8.150 nan 0.000 0.407 228 F N 2.361 122.477 119.950 0.277 0.000 2.371 228 F HA 0.591 5.118 4.527 -0.000 0.000 0.363 228 F C -0.477 175.428 175.800 0.175 0.000 1.122 228 F CA -0.437 57.709 58.000 0.244 0.000 1.129 228 F CB 1.032 40.147 39.000 0.192 0.000 1.173 228 F HN 0.352 nan 8.300 nan 0.000 0.489 229 V N 7.173 127.173 119.914 0.143 0.000 2.581 229 V HA 0.295 4.414 4.120 -0.000 0.000 0.303 229 V C 0.396 176.539 176.094 0.082 0.000 1.041 229 V CA -0.508 61.872 62.300 0.133 0.000 0.907 229 V CB 1.499 33.321 31.823 -0.002 0.000 0.994 229 V HN 0.694 nan 8.190 nan 0.000 0.442 230 V N 2.293 122.299 119.914 0.154 0.000 2.581 230 V HA 0.057 4.177 4.120 -0.000 0.000 0.240 230 V C 1.369 177.495 176.094 0.054 0.000 1.054 230 V CA 1.098 63.485 62.300 0.145 0.000 1.076 230 V CB -0.100 31.836 31.823 0.188 0.000 0.748 230 V HN 0.890 nan 8.190 nan 0.000 0.474 231 N N -0.467 118.252 118.700 0.032 0.000 2.742 231 N HA 0.202 4.942 4.740 -0.000 0.000 0.233 231 N C 0.351 175.842 175.510 -0.031 0.000 1.033 231 N CA 0.509 53.562 53.050 0.005 0.000 0.993 231 N CB 0.592 39.091 38.487 0.020 0.000 1.544 231 N HN 0.378 nan 8.380 nan 0.000 0.459 232 K N 0.491 120.870 120.400 -0.034 0.000 2.435 232 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 232 K C -0.978 175.580 176.600 -0.070 0.000 0.954 232 K CA -0.472 55.782 56.287 -0.054 0.000 0.820 232 K CB 2.892 35.374 32.500 -0.030 0.000 1.292 232 K HN -0.086 nan 8.250 nan 0.000 0.436 233 I N 2.063 122.577 120.570 -0.093 0.000 2.534 233 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 233 I C -1.019 175.066 176.117 -0.054 0.000 1.077 233 I CA -0.769 60.479 61.300 -0.087 0.000 1.051 233 I CB 2.069 39.969 38.000 -0.167 0.000 1.234 233 I HN 0.348 nan 8.210 nan 0.000 0.425 234 K N 5.236 125.622 120.400 -0.024 0.000 2.463 234 K HA 0.830 5.149 4.320 -0.000 0.000 0.255 234 K C -1.101 175.500 176.600 0.001 0.000 0.942 234 K CA -0.567 55.712 56.287 -0.013 0.000 0.814 234 K CB 2.692 35.186 32.500 -0.010 0.000 1.122 234 K HN 0.663 nan 8.250 nan 0.000 0.425 235 A N 3.268 126.088 122.820 0.000 0.000 2.381 235 A HA 0.412 4.731 4.320 -0.000 0.000 0.299 235 A C -1.173 176.415 177.584 0.006 0.000 1.049 235 A CA -0.762 51.280 52.037 0.009 0.000 0.715 235 A CB 0.967 19.974 19.000 0.011 0.000 1.222 235 A HN 0.725 nan 8.150 nan 0.000 0.428 236 E N 2.192 122.397 120.200 0.008 0.000 2.165 236 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 236 E C -1.294 175.309 176.600 0.006 0.000 0.889 236 E CA -0.303 56.100 56.400 0.005 0.000 0.756 236 E CB 2.076 31.778 29.700 0.003 0.000 1.131 236 E HN 0.596 nan 8.360 nan 0.000 0.411 237 I N 2.126 122.698 120.570 0.004 0.000 2.410 237 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 237 I C -0.417 175.701 176.117 0.001 0.000 1.009 237 I CA -0.729 60.572 61.300 0.002 0.000 1.111 237 I CB 1.735 39.737 38.000 0.003 0.000 1.262 237 I HN 0.481 nan 8.210 nan 0.000 0.443 238 A N 5.223 128.043 122.820 -0.000 0.000 2.511 238 A HA 0.845 5.165 4.320 -0.000 0.000 0.340 238 A C 0.448 178.031 177.584 -0.002 0.000 1.396 238 A CA 0.257 52.293 52.037 -0.001 0.000 0.887 238 A CB 0.277 19.276 19.000 -0.002 0.000 1.145 238 A HN 1.058 nan 8.150 nan 0.000 0.497 239 G N 0.740 109.539 108.800 -0.002 0.000 2.214 239 G HA2 0.127 4.087 3.960 -0.000 0.000 0.200 239 G HA3 0.127 4.087 3.960 -0.000 0.000 0.200 239 G C -0.237 174.661 174.900 -0.003 0.000 1.126 239 G CA -0.009 45.089 45.100 -0.003 0.000 1.284 239 G HN 1.274 nan 8.290 nan 0.000 0.493 240 S N 0.298 115.995 115.700 -0.005 0.000 2.532 240 S HA 0.769 5.238 4.470 -0.000 0.000 0.299 240 S C -0.062 174.534 174.600 -0.008 0.000 1.105 240 S CA 0.144 58.340 58.200 -0.005 0.000 1.018 240 S CB 1.644 64.840 63.200 -0.006 0.000 1.021 240 S HN 1.868 nan 8.310 nan 0.000 0.483 241 G N 0.745 109.542 108.800 -0.006 0.000 2.753 241 G HA2 0.550 4.510 3.960 -0.000 0.000 0.295 241 G HA3 0.550 4.510 3.960 -0.000 0.000 0.295 241 G C -1.383 173.515 174.900 -0.004 0.000 1.437 241 G CA -0.467 44.628 45.100 -0.008 0.000 1.094 241 G HN 0.579 nan 8.290 nan 0.000 0.540 242 S N 0.849 116.543 115.700 -0.010 0.000 2.552 242 S HA 0.620 5.090 4.470 -0.000 0.000 0.314 242 S C -0.629 173.969 174.600 -0.002 0.000 1.099 242 S CA -0.502 57.697 58.200 -0.001 0.000 1.070 242 S CB 1.400 64.597 63.200 -0.005 0.000 0.998 242 S HN 0.678 nan 8.310 nan 0.000 0.474 243 V N 6.631 126.562 119.914 0.028 0.000 2.304 243 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 243 V C -0.341 175.822 176.094 0.116 0.000 1.018 243 V CA -0.677 61.654 62.300 0.051 0.000 0.814 243 V CB 1.067 32.928 31.823 0.064 0.000 1.021 243 V HN 0.782 nan 8.190 nan 0.000 0.440 244 K N 5.345 125.798 120.400 0.090 0.000 2.240 244 K HA 0.605 4.925 4.320 -0.000 0.000 0.271 244 K C -0.980 175.774 176.600 0.257 0.000 1.018 244 K CA -0.527 55.842 56.287 0.135 0.000 0.874 244 K CB 1.509 34.094 32.500 0.140 0.000 1.098 244 K HN 0.728 nan 8.250 nan 0.000 0.458 245 Y N -0.208 120.179 120.300 0.145 0.000 2.536 245 Y HA 0.560 5.110 4.550 -0.000 0.000 0.347 245 Y C -0.876 175.047 175.900 0.039 0.000 1.000 245 Y CA -1.308 56.872 58.100 0.134 0.000 1.051 245 Y CB 1.361 39.837 38.460 0.026 0.000 1.259 245 Y HN 0.232 nan 8.280 nan 0.000 0.468 246 K N 2.080 122.526 120.400 0.076 0.000 2.208 246 K HA 0.762 5.082 4.320 -0.000 0.000 0.247 246 K C -0.263 175.944 176.600 -0.656 0.000 0.953 246 K CA -0.481 55.636 56.287 -0.283 0.000 0.837 246 K CB 1.841 34.206 32.500 -0.225 0.000 1.131 246 K HN 1.220 nan 8.250 nan 0.000 0.431 247 G N 1.017 109.388 108.800 -0.714 0.000 2.549 247 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.404 247 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.404 247 G C -1.380 173.458 174.900 -0.104 0.000 1.292 247 G CA -0.773 43.943 45.100 -0.640 0.000 0.935 247 G HN 0.638 nan 8.290 nan 0.000 0.512 248 D N 1.562 121.941 120.400 -0.035 0.000 2.879 248 D HA 0.292 4.931 4.640 -0.000 0.000 0.351 248 D C -2.514 173.789 176.300 0.005 0.000 1.239 248 D CA -0.678 53.349 54.000 0.044 0.000 0.771 248 D CB 1.510 42.331 40.800 0.034 0.000 1.176 248 D HN 0.322 nan 8.370 nan 0.000 0.496 249 P HA -0.001 nan 4.420 nan 0.000 0.267 249 P C 0.449 177.701 177.300 -0.080 0.000 1.209 249 P CA 0.172 63.211 63.100 -0.101 0.000 0.763 249 P CB 1.373 32.940 31.700 -0.221 0.000 0.816 250 Q N 1.544 121.319 119.800 -0.042 0.000 2.360 250 Q HA 0.004 4.343 4.340 -0.000 0.000 0.202 250 Q C -0.266 175.713 176.000 -0.034 0.000 0.915 250 Q CA 0.199 55.987 55.803 -0.025 0.000 0.943 250 Q CB 0.304 29.038 28.738 -0.007 0.000 1.064 250 Q HN 0.345 nan 8.270 nan 0.000 0.511 251 D N 0.719 121.087 120.400 -0.053 0.000 2.454 251 D HA 0.315 4.954 4.640 -0.000 0.000 0.247 251 D C -1.203 175.053 176.300 -0.074 0.000 1.129 251 D CA -0.355 53.617 54.000 -0.048 0.000 0.877 251 D CB 0.427 41.207 40.800 -0.034 0.000 1.082 251 D HN 0.204 nan 8.370 nan 0.000 0.537 252 I N 2.927 123.456 120.570 -0.068 0.000 2.478 252 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 252 I C -0.279 175.813 176.117 -0.042 0.000 1.042 252 I CA -0.631 60.622 61.300 -0.079 0.000 1.067 252 I CB 1.960 39.897 38.000 -0.105 0.000 1.233 252 I HN 0.138 nan 8.210 nan 0.000 0.431 253 Q N 6.136 125.916 119.800 -0.035 0.000 2.397 253 Q HA 0.677 5.017 4.340 -0.000 0.000 0.275 253 Q C -1.281 174.711 176.000 -0.013 0.000 1.090 253 Q CA -1.127 54.664 55.803 -0.019 0.000 0.809 253 Q CB 3.606 32.334 28.738 -0.016 0.000 1.362 253 Q HN 0.599 nan 8.270 nan 0.000 0.431 254 K N 0.079 120.475 120.400 -0.006 0.000 2.551 254 K HA 0.599 4.919 4.320 -0.000 0.000 0.269 254 K C -1.537 175.063 176.600 -0.000 0.000 0.949 254 K CA -1.082 55.204 56.287 -0.002 0.000 0.849 254 K CB 2.098 34.599 32.500 0.003 0.000 1.411 254 K HN 0.263 nan 8.250 nan 0.000 0.432 255 K N 1.810 122.211 120.400 0.001 0.000 2.426 255 K HA 0.550 4.870 4.320 -0.000 0.000 0.254 255 K C -1.106 175.495 176.600 0.002 0.000 0.936 255 K CA -0.940 55.347 56.287 0.001 0.000 0.801 255 K CB 2.360 34.859 32.500 -0.000 0.000 1.139 255 K HN 0.410 nan 8.250 nan 0.000 0.424 259 S N -0.340 115.360 115.700 0.001 0.000 2.557 259 S HA 0.803 5.273 4.470 -0.000 0.000 0.291 259 S C -0.276 174.325 174.600 0.003 0.000 1.116 259 S CA 0.051 58.252 58.200 0.002 0.000 0.992 259 S CB 1.661 64.862 63.200 0.001 0.000 1.028 259 S HN 1.630 nan 8.310 nan 0.000 0.484 260 G N 1.866 110.669 108.800 0.006 0.000 2.732 260 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 260 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 260 G C -1.925 172.983 174.900 0.014 0.000 1.448 260 G CA -0.927 44.178 45.100 0.008 0.000 0.911 260 G HN 0.699 nan 8.290 nan 0.000 0.528 261 K N 0.518 120.930 120.400 0.020 0.000 2.542 261 K HA 0.664 4.984 4.320 -0.000 0.000 0.259 261 K C -1.627 175.003 176.600 0.049 0.000 0.932 261 K CA -1.008 55.297 56.287 0.030 0.000 0.820 261 K CB 2.269 34.784 32.500 0.025 0.000 1.345 261 K HN 0.361 nan 8.250 nan 0.000 0.432 262 I N 2.137 122.750 120.570 0.072 0.000 2.405 262 I HA 0.155 4.325 4.170 -0.000 0.000 0.280 262 I C -0.625 175.599 176.117 0.180 0.000 1.027 262 I CA -0.739 60.640 61.300 0.132 0.000 1.161 262 I CB 1.655 39.724 38.000 0.115 0.000 1.300 262 I HN 0.706 nan 8.210 nan 0.000 0.463 263 E N 6.636 126.918 120.200 0.136 0.000 2.202 263 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 263 E C -0.790 175.669 176.600 -0.234 0.000 0.951 263 E CA -0.901 55.510 56.400 0.020 0.000 0.813 263 E CB 2.277 31.968 29.700 -0.015 0.000 1.151 263 E HN 0.561 nan 8.360 nan 0.000 0.398 264 K N 2.282 122.416 120.400 -0.444 0.000 2.201 264 K HA 0.466 4.786 4.320 -0.000 0.000 0.278 264 K C -0.774 175.538 176.600 -0.480 0.000 1.027 264 K CA -0.537 55.167 56.287 -0.971 0.000 0.909 264 K CB 1.153 33.255 32.500 -0.664 0.000 1.062 264 K HN 0.403 nan 8.250 nan 0.000 0.465 265 V N 2.363 122.003 119.914 -0.457 0.000 2.630 265 V HA 0.369 4.489 4.120 -0.000 0.000 0.305 265 V C 0.669 176.614 176.094 -0.248 0.000 1.046 265 V CA -0.546 61.597 62.300 -0.261 0.000 0.934 265 V CB 1.232 32.935 31.823 -0.199 0.000 1.003 265 V HN 1.003 nan 8.190 nan 0.000 0.451 266 E N 0.000 120.092 120.200 -0.180 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 266 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 266 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440