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 3hue_1_A DATA FIRST_RESID 2 DATA SEQUENCE WIIEAEGDIL KGKSRILFPG TYIVGRNVSD DSSHIQVISK SISKRHARFT DATA SEQUENCE ILTPSEKDYF TGGPCEFEVK DLDTKFGTKV NEKVVGQNGD SYKEKDLKIQ DATA SEQUENCE LGKCPFTINA YWRSXCIQFD NPEXLSQWAS NLNLLGIPTG LRDSDATTHF DATA SEQUENCE VXNRXXGSSI TVGTXYAFLK KTVIIDDSYL QYLSTVKESV IEDASLXPDA DATA SEQUENCE LECFKNIIKN NDQFPSSPED CINSLEGFSC AXLNTSSESH HLLELLGLRI DATA SEQUENCE STFXSLGDID KELISKTDFV VLNXXXXXXX XXXXXEGIFC LTIEQLWKII DATA SEQUENCE IERNSRELIS KEIERLKYAT 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 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.354 176.519 -0.276 0.000 1.175 2 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 2 W CB 0.000 29.618 29.460 0.263 0.000 1.126 3 I N 5.750 126.240 120.570 -0.134 0.000 2.466 3 I HA 0.684 4.855 4.170 0.002 0.000 0.289 3 I C -0.637 175.311 176.117 -0.282 0.000 1.026 3 I CA -1.197 59.883 61.300 -0.367 0.000 1.078 3 I CB 0.920 38.549 38.000 -0.619 0.000 1.249 3 I HN 0.383 nan 8.210 nan 0.000 0.429 4 I N 4.591 125.107 120.570 -0.089 0.000 2.412 4 I HA 0.775 4.946 4.170 0.002 0.000 0.296 4 I C -0.734 175.413 176.117 0.050 0.000 0.987 4 I CA -0.101 61.221 61.300 0.037 0.000 1.180 4 I CB 1.690 39.764 38.000 0.123 0.000 1.340 4 I HN 0.703 nan 8.210 nan 0.000 0.455 5 E N 4.910 125.185 120.200 0.126 0.000 2.445 5 E HA 0.952 5.303 4.350 0.002 0.000 0.273 5 E C -1.429 175.230 176.600 0.098 0.000 0.961 5 E CA -1.163 55.304 56.400 0.112 0.000 0.807 5 E CB 1.809 31.602 29.700 0.155 0.000 1.362 5 E HN 0.934 nan 8.360 nan 0.000 0.453 6 A N 0.553 123.409 122.820 0.060 0.000 2.572 6 A HA 0.650 4.971 4.320 0.002 0.000 0.295 6 A C -1.174 176.413 177.584 0.004 0.000 1.072 6 A CA -0.933 51.133 52.037 0.047 0.000 0.691 6 A CB 1.160 20.181 19.000 0.035 0.000 1.291 6 A HN 0.567 nan 8.150 nan 0.000 0.404 7 E N 0.183 120.399 120.200 0.027 0.000 2.342 7 E HA 0.572 4.923 4.350 0.002 0.000 0.257 7 E C 1.036 177.415 176.600 -0.368 0.000 1.150 7 E CA 1.002 57.388 56.400 -0.025 0.000 0.926 7 E CB 0.541 30.348 29.700 0.178 0.000 1.074 7 E HN 1.870 nan 8.360 nan 0.000 0.449 8 G N 1.079 109.566 108.800 -0.522 0.000 2.539 8 G HA2 -0.270 3.691 3.960 0.002 0.000 0.256 8 G HA3 -0.270 3.691 3.960 0.002 0.000 0.256 8 G C -0.296 174.339 174.900 -0.442 0.000 1.233 8 G CA 0.098 44.686 45.100 -0.854 0.000 0.936 8 G HN 0.594 nan 8.290 nan 0.000 0.571 9 D N 0.648 120.805 120.400 -0.405 0.000 2.593 9 D HA 0.220 4.862 4.640 0.002 0.000 0.241 9 D C 2.183 178.385 176.300 -0.163 0.000 1.257 9 D CA 0.433 54.307 54.000 -0.211 0.000 0.828 9 D CB 0.086 40.803 40.800 -0.138 0.000 1.049 9 D HN 0.603 nan 8.370 nan 0.000 0.490 10 I N -2.725 117.726 120.570 -0.199 0.000 2.830 10 I HA -0.008 4.163 4.170 0.002 0.000 0.263 10 I C 1.078 177.165 176.117 -0.050 0.000 1.230 10 I CA 1.041 62.282 61.300 -0.098 0.000 1.480 10 I CB 0.069 38.038 38.000 -0.052 0.000 1.095 10 I HN -0.133 nan 8.210 nan 0.000 0.455 11 L N 1.151 122.343 121.223 -0.052 0.000 3.066 11 L HA 0.341 4.682 4.340 0.002 0.000 0.265 11 L C 0.407 177.259 176.870 -0.029 0.000 1.232 11 L CA -0.190 54.633 54.840 -0.027 0.000 1.031 11 L CB -0.129 41.925 42.059 -0.009 0.000 1.379 11 L HN 0.208 nan 8.230 nan 0.000 0.563 12 K N -0.295 120.079 120.400 -0.043 0.000 3.407 12 K HA -0.235 4.086 4.320 0.002 0.000 0.312 12 K C 1.043 177.621 176.600 -0.037 0.000 1.302 12 K CA 0.486 56.750 56.287 -0.039 0.000 0.931 12 K CB -1.835 30.652 32.500 -0.022 0.000 1.257 12 K HN 0.621 nan 8.250 nan 0.000 0.454 13 G N 0.533 109.306 108.800 -0.044 0.000 2.153 13 G HA2 -0.350 3.611 3.960 0.002 0.000 0.252 13 G HA3 -0.350 3.611 3.960 0.002 0.000 0.252 13 G C -0.162 174.730 174.900 -0.014 0.000 0.994 13 G CA 0.970 46.050 45.100 -0.033 0.000 0.698 13 G HN 0.313 nan 8.290 nan 0.000 0.521 14 K N 0.685 121.079 120.400 -0.010 0.000 2.182 14 K HA 0.605 4.927 4.320 0.002 0.000 0.262 14 K C 0.165 176.765 176.600 0.001 0.000 0.957 14 K CA -0.392 55.894 56.287 -0.002 0.000 0.842 14 K CB 1.376 33.875 32.500 -0.002 0.000 1.099 14 K HN 0.120 nan 8.250 nan 0.000 0.438 15 S N 2.652 118.355 115.700 0.005 0.000 2.565 15 S HA 0.378 4.849 4.470 0.002 0.000 0.274 15 S C -0.416 174.163 174.600 -0.035 0.000 1.309 15 S CA -0.808 57.391 58.200 -0.001 0.000 1.043 15 S CB 0.579 63.788 63.200 0.016 0.000 0.939 15 S HN 0.347 nan 8.310 nan 0.000 0.504 16 R N 1.877 122.342 120.500 -0.058 0.000 2.494 16 R HA 0.459 4.800 4.340 0.002 0.000 0.305 16 R C -0.686 175.513 176.300 -0.168 0.000 0.959 16 R CA -0.502 55.544 56.100 -0.090 0.000 0.864 16 R CB 0.787 31.041 30.300 -0.078 0.000 1.159 16 R HN 0.589 nan 8.270 nan 0.000 0.446 17 I N 4.202 124.630 120.570 -0.237 0.000 2.352 17 I HA 0.142 4.314 4.170 0.002 0.000 0.290 17 I C 0.450 176.282 176.117 -0.474 0.000 1.036 17 I CA -0.292 60.750 61.300 -0.429 0.000 1.336 17 I CB 0.669 38.278 38.000 -0.651 0.000 1.407 17 I HN 0.262 nan 8.210 nan 0.000 0.497 18 L N 8.018 129.034 121.223 -0.346 0.000 2.397 18 L HA 0.347 4.688 4.340 0.002 0.000 0.263 18 L C -0.124 176.724 176.870 -0.036 0.000 1.136 18 L CA -0.370 54.303 54.840 -0.278 0.000 1.019 18 L CB -0.362 41.526 42.059 -0.286 0.000 1.352 18 L HN 0.447 nan 8.230 nan 0.000 0.420 19 F N 2.720 122.789 119.950 0.198 0.000 2.545 19 F HA 0.133 4.661 4.527 0.002 0.000 0.348 19 F C -1.370 174.598 175.800 0.280 0.000 1.163 19 F CA -1.638 56.492 58.000 0.217 0.000 1.331 19 F CB -0.203 38.892 39.000 0.159 0.000 1.138 19 F HN 0.276 nan 8.300 nan 0.000 0.602 20 P HA 0.151 nan 4.420 nan 0.000 0.264 20 P C 0.188 177.588 177.300 0.166 0.000 1.173 20 P CA 0.940 64.198 63.100 0.263 0.000 0.761 20 P CB 0.303 32.132 31.700 0.214 0.000 0.794 21 G N 0.291 109.130 108.800 0.065 0.000 2.298 21 G HA2 0.211 4.172 3.960 0.002 0.000 0.309 21 G HA3 0.211 4.172 3.960 0.002 0.000 0.309 21 G C -1.293 173.500 174.900 -0.179 0.000 1.279 21 G CA -0.241 44.800 45.100 -0.097 0.000 1.042 21 G HN 0.663 nan 8.290 nan 0.000 0.480 22 T N -0.646 113.659 114.554 -0.416 0.000 2.912 22 T HA 0.719 5.070 4.350 0.002 0.000 0.299 22 T C -1.898 172.451 174.700 -0.586 0.000 1.052 22 T CA -0.406 61.500 62.100 -0.324 0.000 0.996 22 T CB 1.232 70.002 68.868 -0.162 0.000 1.070 22 T HN 0.758 nan 8.240 nan 0.000 0.465 23 Y N 3.007 123.245 120.300 -0.104 0.000 2.346 23 Y HA 0.581 5.132 4.550 0.002 0.000 0.332 23 Y C -0.111 175.664 175.900 -0.208 0.000 0.985 23 Y CA -0.889 57.115 58.100 -0.160 0.000 1.112 23 Y CB 1.419 39.824 38.460 -0.092 0.000 1.170 23 Y HN 0.494 nan 8.280 nan 0.000 0.447 24 I N 4.664 125.127 120.570 -0.177 0.000 2.297 24 I HA 0.296 4.467 4.170 0.002 0.000 0.291 24 I C -0.683 175.408 176.117 -0.042 0.000 1.033 24 I CA -0.473 60.761 61.300 -0.109 0.000 1.253 24 I CB 0.545 38.484 38.000 -0.101 0.000 1.396 24 I HN 0.301 nan 8.210 nan 0.000 0.476 25 V N 5.919 125.755 119.914 -0.130 0.000 2.439 25 V HA 0.941 5.062 4.120 0.002 0.000 0.282 25 V C 0.546 176.616 176.094 -0.041 0.000 1.039 25 V CA -0.368 61.816 62.300 -0.193 0.000 0.913 25 V CB 0.887 32.374 31.823 -0.560 0.000 0.983 25 V HN 0.951 nan 8.190 nan 0.000 0.460 26 G N 3.987 112.783 108.800 -0.006 0.000 2.316 26 G HA2 0.297 4.258 3.960 0.002 0.000 0.296 26 G HA3 0.297 4.258 3.960 0.002 0.000 0.296 26 G C 0.015 174.938 174.900 0.038 0.000 1.399 26 G CA -0.199 44.933 45.100 0.052 0.000 0.833 26 G HN 0.753 nan 8.290 nan 0.000 0.565 27 R N -0.868 119.663 120.500 0.051 0.000 2.115 27 R HA 0.086 4.428 4.340 0.002 0.000 0.226 27 R C 0.055 176.373 176.300 0.030 0.000 1.100 27 R CA 1.216 57.338 56.100 0.037 0.000 0.980 27 R CB 0.002 30.330 30.300 0.046 0.000 0.875 27 R HN 0.206 nan 8.270 nan 0.000 0.445 28 N N 0.801 119.522 118.700 0.034 0.000 3.228 28 N HA 0.275 5.017 4.740 0.002 0.000 0.289 28 N C -1.934 173.582 175.510 0.010 0.000 1.419 28 N CA -0.174 52.887 53.050 0.019 0.000 1.088 28 N CB 1.631 40.129 38.487 0.020 0.000 1.357 28 N HN -0.020 nan 8.380 nan 0.000 0.504 29 V N 0.296 120.213 119.914 0.005 0.000 2.891 29 V HA 0.394 4.515 4.120 0.002 0.000 0.304 29 V C -0.696 175.384 176.094 -0.023 0.000 1.171 29 V CA -0.893 61.401 62.300 -0.009 0.000 0.943 29 V CB 2.206 34.081 31.823 0.086 0.000 1.037 29 V HN 0.434 nan 8.190 nan 0.000 0.427 30 S N 2.567 118.221 115.700 -0.076 0.000 2.508 30 S HA 0.477 4.949 4.470 0.002 0.000 0.284 30 S C -0.452 174.148 174.600 0.000 0.000 1.192 30 S CA -0.845 57.331 58.200 -0.040 0.000 1.070 30 S CB 1.282 64.449 63.200 -0.055 0.000 1.004 30 S HN 0.669 nan 8.310 nan 0.000 0.493 31 D N 3.190 123.610 120.400 0.034 0.000 2.426 31 D HA 0.182 4.824 4.640 0.002 0.000 0.261 31 D C 0.030 176.378 176.300 0.080 0.000 1.245 31 D CA 0.902 54.945 54.000 0.073 0.000 0.917 31 D CB 0.309 41.141 40.800 0.053 0.000 1.123 31 D HN 0.831 nan 8.370 nan 0.000 0.508 32 D N -1.976 118.505 120.400 0.136 0.000 2.837 32 D HA 0.118 4.759 4.640 0.002 0.000 0.294 32 D C 0.899 177.304 176.300 0.175 0.000 1.158 32 D CA -0.668 53.410 54.000 0.130 0.000 1.073 32 D CB 0.082 40.944 40.800 0.105 0.000 1.419 32 D HN 0.026 nan 8.370 nan 0.000 0.584 33 S N -1.212 114.571 115.700 0.140 0.000 2.507 33 S HA -0.056 4.416 4.470 0.002 0.000 0.235 33 S C 1.077 175.702 174.600 0.043 0.000 0.988 33 S CA 1.015 59.296 58.200 0.135 0.000 0.944 33 S CB -0.766 62.479 63.200 0.076 0.000 0.762 33 S HN 0.674 nan 8.310 nan 0.000 0.526 34 S N -0.860 114.844 115.700 0.007 0.000 2.855 34 S HA 0.441 4.912 4.470 0.002 0.000 0.249 34 S C -0.459 173.937 174.600 -0.341 0.000 1.033 34 S CA -0.763 57.270 58.200 -0.279 0.000 1.038 34 S CB -0.284 62.750 63.200 -0.276 0.000 0.960 34 S HN 0.583 nan 8.310 nan 0.000 0.548 35 H N 0.072 119.214 119.070 0.121 0.000 3.026 35 H HA 0.546 5.103 4.556 0.002 0.000 0.352 35 H C -1.421 173.968 175.328 0.102 0.000 1.090 35 H CA -0.466 55.637 56.048 0.091 0.000 1.268 35 H CB 1.458 31.242 29.762 0.038 0.000 1.816 35 H HN 0.249 nan 8.280 nan 0.000 0.518 36 I N 2.754 123.411 120.570 0.145 0.000 2.411 36 I HA 0.170 4.342 4.170 0.002 0.000 0.284 36 I C -0.378 175.749 176.117 0.016 0.000 1.012 36 I CA -0.510 60.817 61.300 0.044 0.000 1.119 36 I CB 1.724 39.684 38.000 -0.067 0.000 1.261 36 I HN 0.459 nan 8.210 nan 0.000 0.448 37 Q N 5.450 125.266 119.800 0.027 0.000 2.293 37 Q HA 0.381 4.722 4.340 0.002 0.000 0.263 37 Q C -1.265 174.731 176.000 -0.006 0.000 1.002 37 Q CA -0.266 55.544 55.803 0.013 0.000 0.910 37 Q CB 1.214 29.960 28.738 0.014 0.000 1.185 37 Q HN 0.503 nan 8.270 nan 0.000 0.401 38 V N 6.677 126.584 119.914 -0.011 0.000 2.417 38 V HA 0.309 4.430 4.120 0.002 0.000 0.291 38 V C -0.036 176.057 176.094 -0.002 0.000 1.024 38 V CA -0.571 61.721 62.300 -0.014 0.000 0.861 38 V CB 1.546 33.351 31.823 -0.030 0.000 0.985 38 V HN 0.748 nan 8.190 nan 0.000 0.436 39 I N 4.527 125.095 120.570 -0.004 0.000 2.241 39 I HA 0.395 4.567 4.170 0.002 0.000 0.294 39 I C 0.286 176.412 176.117 0.016 0.000 1.145 39 I CA 0.503 61.804 61.300 0.002 0.000 1.261 39 I CB 0.555 38.549 38.000 -0.011 0.000 1.475 39 I HN 0.600 nan 8.210 nan 0.000 0.533 40 S N 4.403 120.121 115.700 0.031 0.000 2.562 40 S HA 0.308 4.779 4.470 0.002 0.000 0.274 40 S C 0.515 175.145 174.600 0.051 0.000 1.160 40 S CA -0.770 57.462 58.200 0.053 0.000 0.933 40 S CB 1.501 64.742 63.200 0.069 0.000 1.100 40 S HN 0.581 nan 8.310 nan 0.000 0.468 41 K N 1.536 121.969 120.400 0.055 0.000 2.217 41 K HA -0.003 4.318 4.320 0.002 0.000 0.202 41 K C 1.213 177.858 176.600 0.075 0.000 1.051 41 K CA 1.295 57.616 56.287 0.057 0.000 0.952 41 K CB -0.044 32.485 32.500 0.049 0.000 0.736 41 K HN 0.662 nan 8.250 nan 0.000 0.453 42 S N 0.517 116.263 115.700 0.076 0.000 2.677 42 S HA 0.264 4.735 4.470 0.002 0.000 0.246 42 S C 0.281 174.969 174.600 0.148 0.000 1.005 42 S CA -0.378 57.885 58.200 0.104 0.000 1.062 42 S CB -0.386 62.845 63.200 0.052 0.000 0.778 42 S HN 0.066 nan 8.310 nan 0.000 0.461 43 I N 0.981 121.632 120.570 0.135 0.000 2.545 43 I HA 0.295 4.466 4.170 0.002 0.000 0.292 43 I C -0.034 176.223 176.117 0.233 0.000 1.040 43 I CA -0.701 60.691 61.300 0.154 0.000 1.068 43 I CB 2.302 40.301 38.000 -0.001 0.000 1.251 43 I HN 0.075 nan 8.210 nan 0.000 0.424 44 S N 4.372 120.324 115.700 0.420 0.000 2.563 44 S HA 0.038 4.509 4.470 0.002 0.000 0.284 44 S C 1.256 175.948 174.600 0.153 0.000 1.331 44 S CA -0.205 58.126 58.200 0.220 0.000 1.047 44 S CB 0.730 63.988 63.200 0.097 0.000 0.859 44 S HN 0.540 nan 8.310 nan 0.000 0.514 45 K N 1.886 122.338 120.400 0.086 0.000 2.059 45 K HA -0.147 4.174 4.320 0.002 0.000 0.212 45 K C 0.159 176.799 176.600 0.066 0.000 1.050 45 K CA 1.362 57.686 56.287 0.062 0.000 0.927 45 K CB -0.071 32.452 32.500 0.038 0.000 0.714 45 K HN 0.475 nan 8.250 nan 0.000 0.447 46 R N -0.171 120.367 120.500 0.063 0.000 2.422 46 R HA 0.186 4.527 4.340 0.002 0.000 0.307 46 R C -0.043 176.298 176.300 0.068 0.000 1.004 46 R CA -0.219 55.921 56.100 0.067 0.000 0.882 46 R CB 1.208 31.538 30.300 0.049 0.000 1.164 46 R HN 0.184 nan 8.270 nan 0.000 0.489 47 H N 1.599 120.676 119.070 0.013 0.000 2.379 47 H HA 0.429 4.987 4.556 0.002 0.000 0.308 47 H C -0.111 175.238 175.328 0.036 0.000 1.047 47 H CA 0.999 57.062 56.048 0.027 0.000 1.371 47 H CB 0.815 30.598 29.762 0.035 0.000 1.449 47 H HN 0.626 nan 8.280 nan 0.000 0.564 48 A N -0.000 122.926 122.820 0.176 0.000 2.498 48 A HA 0.571 4.893 4.320 0.002 0.000 0.298 48 A C -1.140 176.486 177.584 0.069 0.000 1.075 48 A CA -0.794 51.340 52.037 0.163 0.000 0.714 48 A CB 1.481 20.655 19.000 0.289 0.000 1.299 48 A HN 0.373 nan 8.150 nan 0.000 0.407 49 R N 1.405 122.003 120.500 0.162 0.000 2.295 49 R HA 0.563 4.905 4.340 0.002 0.000 0.324 49 R C -1.808 174.725 176.300 0.389 0.000 0.968 49 R CA -0.423 55.770 56.100 0.155 0.000 0.837 49 R CB 0.505 30.862 30.300 0.095 0.000 1.133 49 R HN 0.496 nan 8.270 nan 0.000 0.450 50 F N 2.552 122.534 119.950 0.052 0.000 2.385 50 F HA 0.316 4.845 4.527 0.002 0.000 0.360 50 F C 0.178 175.923 175.800 -0.092 0.000 1.122 50 F CA -0.674 57.300 58.000 -0.043 0.000 1.090 50 F CB 2.059 41.007 39.000 -0.087 0.000 1.150 50 F HN 0.332 nan 8.300 nan 0.000 0.472 51 T N 5.563 120.103 114.554 -0.024 0.000 2.770 51 T HA 0.563 4.914 4.350 0.002 0.000 0.283 51 T C 0.028 174.602 174.700 -0.209 0.000 0.988 51 T CA -0.419 61.644 62.100 -0.061 0.000 0.957 51 T CB 0.843 69.703 68.868 -0.014 0.000 0.930 51 T HN 0.185 nan 8.240 nan 0.000 0.443 52 I N 4.839 125.335 120.570 -0.123 0.000 2.355 52 I HA 0.365 4.537 4.170 0.002 0.000 0.288 52 I C 0.154 176.310 176.117 0.065 0.000 0.999 52 I CA -0.677 60.573 61.300 -0.085 0.000 1.163 52 I CB 1.195 39.194 38.000 -0.002 0.000 1.316 52 I HN 0.400 nan 8.210 nan 0.000 0.454 53 L N 4.158 125.435 121.223 0.090 0.000 2.468 53 L HA 0.322 4.663 4.340 0.002 0.000 0.254 53 L C 1.024 177.984 176.870 0.149 0.000 1.171 53 L CA -0.236 54.663 54.840 0.100 0.000 0.809 53 L CB 0.901 43.007 42.059 0.078 0.000 1.155 53 L HN 0.527 nan 8.230 nan 0.000 0.473 54 T N 1.523 116.149 114.554 0.120 0.000 2.898 54 T HA 0.205 4.556 4.350 0.002 0.000 0.301 54 T C -2.248 172.534 174.700 0.135 0.000 1.049 54 T CA -0.997 61.182 62.100 0.132 0.000 1.095 54 T CB 0.827 69.751 68.868 0.092 0.000 0.976 54 T HN 0.377 nan 8.240 nan 0.000 0.539 55 P HA 0.204 nan 4.420 nan 0.000 0.271 55 P C -0.794 176.565 177.300 0.098 0.000 1.218 55 P CA -0.441 62.739 63.100 0.133 0.000 0.780 55 P CB 0.563 32.367 31.700 0.173 0.000 0.901 56 S N 0.044 115.795 115.700 0.086 0.000 2.713 56 S HA 0.185 4.656 4.470 0.002 0.000 0.283 56 S C 1.244 175.908 174.600 0.106 0.000 1.161 56 S CA -0.706 57.543 58.200 0.083 0.000 0.999 56 S CB 1.343 64.586 63.200 0.073 0.000 1.039 56 S HN 0.590 nan 8.310 nan 0.000 0.548 57 E N 0.986 121.254 120.200 0.115 0.000 2.085 57 E HA -0.260 4.092 4.350 0.002 0.000 0.194 57 E C 1.914 178.683 176.600 0.282 0.000 0.994 57 E CA 1.441 57.938 56.400 0.162 0.000 0.801 57 E CB -0.188 29.612 29.700 0.167 0.000 0.743 57 E HN 0.749 nan 8.360 nan 0.000 0.453 58 K N 0.501 121.058 120.400 0.261 0.000 2.113 58 K HA -0.222 4.099 4.320 0.002 0.000 0.208 58 K C 1.511 178.260 176.600 0.249 0.000 1.047 58 K CA 1.968 58.433 56.287 0.296 0.000 0.928 58 K CB -0.114 32.483 32.500 0.162 0.000 0.716 58 K HN 0.130 nan 8.250 nan 0.000 0.446 59 D N -0.226 120.266 120.400 0.153 0.000 2.263 59 D HA -0.187 4.455 4.640 0.002 0.000 0.208 59 D C 1.592 177.957 176.300 0.108 0.000 0.971 59 D CA 0.890 54.945 54.000 0.092 0.000 0.867 59 D CB -0.157 40.679 40.800 0.061 0.000 0.929 59 D HN 0.379 nan 8.370 nan 0.000 0.492 60 Y N -0.022 120.239 120.300 -0.064 0.000 2.352 60 Y HA -0.160 4.391 4.550 0.002 0.000 0.292 60 Y C 1.580 177.282 175.900 -0.331 0.000 1.136 60 Y CA 1.309 59.260 58.100 -0.249 0.000 1.227 60 Y CB -0.286 37.906 38.460 -0.445 0.000 0.991 60 Y HN -0.131 nan 8.280 nan 0.000 0.545 61 F N -1.368 118.575 119.950 -0.012 0.000 2.437 61 F HA 0.003 4.531 4.527 0.002 0.000 0.288 61 F C 2.503 178.265 175.800 -0.064 0.000 1.085 61 F CA 1.054 59.002 58.000 -0.087 0.000 1.430 61 F CB -0.513 38.502 39.000 0.024 0.000 1.120 61 F HN 0.004 nan 8.300 nan 0.000 0.556 62 T N -3.232 111.409 114.554 0.145 0.000 3.067 62 T HA 0.287 4.639 4.350 0.002 0.000 0.257 62 T C 1.841 176.556 174.700 0.024 0.000 1.105 62 T CA 0.651 62.794 62.100 0.072 0.000 1.104 62 T CB -0.054 68.849 68.868 0.058 0.000 0.925 62 T HN 0.417 nan 8.240 nan 0.000 0.498 63 G N 1.048 109.858 108.800 0.017 0.000 2.155 63 G HA2 -0.089 3.872 3.960 0.002 0.000 0.257 63 G HA3 -0.089 3.872 3.960 0.002 0.000 0.257 63 G C 0.436 175.333 174.900 -0.005 0.000 0.983 63 G CA -0.036 45.094 45.100 0.049 0.000 0.676 63 G HN 1.038 nan 8.290 nan 0.000 0.528 64 G N 0.149 108.877 108.800 -0.119 0.000 2.539 64 G HA2 0.625 4.586 3.960 0.002 0.000 0.258 64 G HA3 0.625 4.586 3.960 0.002 0.000 0.258 64 G C -1.590 172.859 174.900 -0.752 0.000 1.202 64 G CA -0.375 44.537 45.100 -0.313 0.000 0.851 64 G HN 0.307 nan 8.290 nan 0.000 0.556 65 P HA 0.252 nan 4.420 nan 0.000 0.278 65 P C -0.026 176.768 177.300 -0.844 0.000 1.258 65 P CA -0.634 61.299 63.100 -1.946 0.000 0.811 65 P CB 0.988 31.860 31.700 -1.381 0.000 1.063 66 C N 0.910 119.804 119.300 -0.677 0.000 2.679 66 C HA 0.074 4.536 4.460 0.002 0.000 0.417 66 C C 1.321 176.550 174.990 0.398 0.000 1.302 66 C CA 0.096 59.187 59.018 0.121 0.000 1.973 66 C CB -1.382 26.632 27.740 0.457 0.000 2.715 66 C HN 0.585 nan 8.230 nan 0.000 0.628 67 E N 0.822 121.168 120.200 0.243 0.000 2.414 67 E HA 0.129 4.480 4.350 0.002 0.000 0.263 67 E C -1.039 175.697 176.600 0.225 0.000 1.000 67 E CA 0.162 56.696 56.400 0.223 0.000 0.914 67 E CB 0.407 30.178 29.700 0.119 0.000 0.948 67 E HN 0.571 nan 8.360 nan 0.000 0.444 68 F N 4.225 124.181 119.950 0.010 0.000 2.434 68 F HA 0.230 4.758 4.527 0.002 0.000 0.355 68 F C -0.192 175.552 175.800 -0.093 0.000 1.115 68 F CA -0.662 57.206 58.000 -0.220 0.000 1.010 68 F CB 0.936 39.526 39.000 -0.684 0.000 1.234 68 F HN 0.399 nan 8.300 nan 0.000 0.439 69 E N 4.750 124.992 120.200 0.070 0.000 2.249 69 E HA 0.489 4.841 4.350 0.002 0.000 0.280 69 E C -1.427 175.269 176.600 0.159 0.000 1.016 69 E CA -0.535 55.931 56.400 0.110 0.000 0.830 69 E CB 1.874 31.599 29.700 0.041 0.000 1.081 69 E HN 0.417 nan 8.360 nan 0.000 0.395 70 V N 4.509 124.550 119.914 0.211 0.000 2.540 70 V HA 0.418 4.539 4.120 0.002 0.000 0.302 70 V C -0.388 175.825 176.094 0.198 0.000 1.035 70 V CA -0.781 61.668 62.300 0.250 0.000 0.873 70 V CB 1.852 33.813 31.823 0.229 0.000 0.992 70 V HN 0.601 nan 8.190 nan 0.000 0.428 71 K N 2.064 122.590 120.400 0.209 0.000 2.371 71 K HA 0.487 4.808 4.320 0.002 0.000 0.251 71 K C -1.292 175.396 176.600 0.147 0.000 0.934 71 K CA -0.822 55.549 56.287 0.139 0.000 0.798 71 K CB 2.702 35.260 32.500 0.096 0.000 1.204 71 K HN 0.821 nan 8.250 nan 0.000 0.427 72 D N 2.364 122.824 120.400 0.099 0.000 2.225 72 D HA 0.172 4.814 4.640 0.002 0.000 0.248 72 D C -0.526 175.774 176.300 0.000 0.000 1.096 72 D CA -0.403 53.631 54.000 0.056 0.000 0.863 72 D CB 0.681 41.502 40.800 0.035 0.000 1.156 72 D HN 0.280 nan 8.370 nan 0.000 0.450 73 L N 3.671 124.871 121.223 -0.040 0.000 2.783 73 L HA 0.276 4.618 4.340 0.002 0.000 0.235 73 L C -0.096 176.723 176.870 -0.086 0.000 1.260 73 L CA -0.421 54.393 54.840 -0.043 0.000 1.184 73 L CB -0.373 41.677 42.059 -0.015 0.000 1.472 73 L HN 0.584 nan 8.230 nan 0.000 0.426 74 D N 1.025 121.374 120.400 -0.084 0.000 2.737 74 D HA -0.153 4.489 4.640 0.002 0.000 0.238 74 D C 0.541 176.757 176.300 -0.140 0.000 1.157 74 D CA 1.267 55.211 54.000 -0.092 0.000 0.694 74 D CB -0.064 40.699 40.800 -0.063 0.000 1.021 74 D HN 0.653 nan 8.370 nan 0.000 0.420 75 T N -3.003 111.427 114.554 -0.207 0.000 2.927 75 T HA 0.407 4.759 4.350 0.002 0.000 0.281 75 T C 1.481 176.039 174.700 -0.236 0.000 0.998 75 T CA -0.765 61.172 62.100 -0.273 0.000 1.019 75 T CB 1.782 70.315 68.868 -0.558 0.000 1.061 75 T HN 0.020 nan 8.240 nan 0.000 0.518 76 K N 0.507 120.714 120.400 -0.322 0.000 2.103 76 K HA 0.025 4.346 4.320 0.002 0.000 0.204 76 K C 1.028 177.230 176.600 -0.664 0.000 1.052 76 K CA 1.325 57.254 56.287 -0.596 0.000 0.945 76 K CB -0.202 31.733 32.500 -0.942 0.000 0.722 76 K HN 0.691 nan 8.250 nan 0.000 0.443 77 F N 0.391 120.366 119.950 0.043 0.000 2.682 77 F HA 0.268 4.796 4.527 0.002 0.000 0.308 77 F C 1.090 176.942 175.800 0.086 0.000 1.093 77 F CA -0.070 57.971 58.000 0.068 0.000 1.244 77 F CB 0.910 39.961 39.000 0.085 0.000 1.052 77 F HN 0.136 nan 8.300 nan 0.000 0.573 78 G N 0.743 109.644 108.800 0.168 0.000 2.728 78 G HA2 -0.084 3.877 3.960 0.002 0.000 0.294 78 G HA3 -0.084 3.877 3.960 0.002 0.000 0.294 78 G C -0.688 174.374 174.900 0.270 0.000 1.342 78 G CA -0.701 44.485 45.100 0.143 0.000 0.866 78 G HN 0.067 nan 8.290 nan 0.000 0.534 79 T N 1.025 115.706 114.554 0.212 0.000 2.861 79 T HA 0.658 5.009 4.350 0.002 0.000 0.287 79 T C -0.199 174.597 174.700 0.160 0.000 1.003 79 T CA -0.658 61.587 62.100 0.242 0.000 0.977 79 T CB 1.863 70.895 68.868 0.273 0.000 0.996 79 T HN 0.642 nan 8.240 nan 0.000 0.448 80 K N 1.898 122.375 120.400 0.128 0.000 2.323 80 K HA 0.697 5.019 4.320 0.002 0.000 0.259 80 K C -1.216 175.407 176.600 0.038 0.000 0.947 80 K CA -0.765 55.571 56.287 0.081 0.000 0.819 80 K CB 2.101 34.636 32.500 0.057 0.000 1.109 80 K HN 0.290 nan 8.250 nan 0.000 0.429 81 V N 3.760 123.682 119.914 0.013 0.000 2.448 81 V HA 0.185 4.307 4.120 0.002 0.000 0.295 81 V C -0.276 175.725 176.094 -0.155 0.000 1.025 81 V CA -1.037 61.181 62.300 -0.137 0.000 0.859 81 V CB 1.350 33.010 31.823 -0.273 0.000 0.988 81 V HN 0.865 nan 8.190 nan 0.000 0.431 82 N N 3.927 122.516 118.700 -0.185 0.000 2.714 82 N HA -0.203 4.538 4.740 0.002 0.000 0.253 82 N C 0.635 176.122 175.510 -0.039 0.000 1.024 82 N CA 1.264 54.240 53.050 -0.122 0.000 0.726 82 N CB -0.886 37.505 38.487 -0.159 0.000 0.908 82 N HN 1.035 nan 8.380 nan 0.000 0.542 83 E N -2.667 117.518 120.200 -0.024 0.000 3.065 83 E HA -0.307 4.044 4.350 0.002 0.000 0.277 83 E C 0.083 176.697 176.600 0.024 0.000 1.008 83 E CA 1.339 57.740 56.400 0.001 0.000 0.864 83 E CB -0.545 29.154 29.700 -0.002 0.000 1.439 83 E HN 0.616 nan 8.360 nan 0.000 0.445 84 K N 1.218 121.642 120.400 0.041 0.000 2.323 84 K HA 0.369 4.690 4.320 0.002 0.000 0.259 84 K C -0.232 176.418 176.600 0.083 0.000 0.947 84 K CA -0.594 55.734 56.287 0.068 0.000 0.819 84 K CB 1.382 33.943 32.500 0.103 0.000 1.109 84 K HN -0.085 nan 8.250 nan 0.000 0.429 85 V N 4.022 123.981 119.914 0.074 0.000 2.540 85 V HA -0.018 4.103 4.120 0.002 0.000 0.297 85 V C 0.367 176.516 176.094 0.092 0.000 1.024 85 V CA -0.477 61.873 62.300 0.082 0.000 1.105 85 V CB 0.896 32.760 31.823 0.069 0.000 0.938 85 V HN 0.473 nan 8.190 nan 0.000 0.482 86 V N 5.761 125.740 119.914 0.108 0.000 2.446 86 V HA 0.309 4.430 4.120 0.002 0.000 0.276 86 V C 1.221 177.360 176.094 0.075 0.000 1.030 86 V CA 0.490 62.856 62.300 0.110 0.000 1.033 86 V CB 0.514 32.421 31.823 0.141 0.000 0.993 86 V HN 1.073 nan 8.190 nan 0.000 0.477 87 G N 4.322 113.154 108.800 0.053 0.000 2.651 87 G HA2 0.277 4.238 3.960 0.002 0.000 0.260 87 G HA3 0.277 4.238 3.960 0.002 0.000 0.260 87 G C -0.126 174.792 174.900 0.029 0.000 1.216 87 G CA -0.504 44.616 45.100 0.034 0.000 0.913 87 G HN 0.702 nan 8.290 nan 0.000 0.535 88 Q N -0.645 119.166 119.800 0.018 0.000 2.454 88 Q HA 0.141 4.483 4.340 0.002 0.000 0.247 88 Q C 0.660 176.666 176.000 0.010 0.000 1.028 88 Q CA 0.758 56.569 55.803 0.012 0.000 0.910 88 Q CB 0.410 29.151 28.738 0.006 0.000 1.276 88 Q HN 0.756 nan 8.270 nan 0.000 0.489 89 N N -1.094 117.611 118.700 0.009 0.000 2.900 89 N HA -0.254 4.487 4.740 0.002 0.000 0.240 89 N C 0.099 175.615 175.510 0.010 0.000 0.953 89 N CA 0.291 53.344 53.050 0.006 0.000 0.950 89 N CB -1.324 37.163 38.487 -0.001 0.000 1.102 89 N HN 0.973 nan 8.380 nan 0.000 0.593 90 G N -0.257 108.555 108.800 0.020 0.000 2.733 90 G HA2 -0.011 3.950 3.960 0.002 0.000 0.686 90 G HA3 -0.011 3.950 3.960 0.002 0.000 0.686 90 G C -1.478 173.424 174.900 0.004 0.000 1.373 90 G CA -0.129 44.990 45.100 0.032 0.000 0.838 90 G HN 0.263 nan 8.290 nan 0.000 0.588 91 D N -0.079 120.328 120.400 0.012 0.000 2.248 91 D HA 0.704 5.346 4.640 0.002 0.000 0.246 91 D C 0.413 176.630 176.300 -0.138 0.000 1.027 91 D CA 0.426 54.367 54.000 -0.099 0.000 0.853 91 D CB 1.736 42.490 40.800 -0.077 0.000 1.243 91 D HN 0.820 nan 8.370 nan 0.000 0.462 92 S N 0.844 116.349 115.700 -0.325 0.000 2.568 92 S HA 0.782 5.253 4.470 0.002 0.000 0.293 92 S C -1.358 172.975 174.600 -0.445 0.000 1.089 92 S CA -0.729 57.345 58.200 -0.211 0.000 0.945 92 S CB 1.078 64.240 63.200 -0.064 0.000 1.077 92 S HN 0.394 nan 8.310 nan 0.000 0.485 93 Y N -0.060 120.268 120.300 0.046 0.000 2.504 93 Y HA 0.536 5.087 4.550 0.002 0.000 0.344 93 Y C 0.457 176.422 175.900 0.107 0.000 1.023 93 Y CA -0.796 57.329 58.100 0.042 0.000 1.020 93 Y CB 2.594 41.040 38.460 -0.024 0.000 1.282 93 Y HN 0.744 nan 8.280 nan 0.000 0.454 94 K N 1.031 121.580 120.400 0.248 0.000 2.592 94 K HA 0.217 4.538 4.320 0.002 0.000 0.203 94 K C -0.707 175.977 176.600 0.141 0.000 1.070 94 K CA -0.091 56.303 56.287 0.179 0.000 1.062 94 K CB 0.732 33.278 32.500 0.077 0.000 0.814 94 K HN 0.690 nan 8.250 nan 0.000 0.502 95 E N 0.631 120.954 120.200 0.204 0.000 2.349 95 E HA 0.118 4.470 4.350 0.002 0.000 0.262 95 E C 0.371 177.080 176.600 0.182 0.000 1.088 95 E CA -0.092 56.392 56.400 0.140 0.000 0.899 95 E CB 0.963 30.735 29.700 0.120 0.000 1.044 95 E HN -0.031 nan 8.360 nan 0.000 0.420 96 K N 0.715 121.167 120.400 0.086 0.000 2.418 96 K HA 0.035 4.356 4.320 0.002 0.000 0.195 96 K C -0.458 176.244 176.600 0.170 0.000 1.035 96 K CA 0.587 56.900 56.287 0.043 0.000 1.003 96 K CB 0.330 32.841 32.500 0.018 0.000 0.793 96 K HN 0.429 nan 8.250 nan 0.000 0.494 97 D N 0.497 121.008 120.400 0.186 0.000 2.780 97 D HA 0.350 4.991 4.640 0.002 0.000 0.242 97 D C -0.760 175.567 176.300 0.045 0.000 1.135 97 D CA -0.394 53.710 54.000 0.173 0.000 0.859 97 D CB 2.365 43.215 40.800 0.083 0.000 1.530 97 D HN -0.104 nan 8.370 nan 0.000 0.493 98 L N 1.144 122.344 121.223 -0.038 0.000 2.436 98 L HA 0.426 4.767 4.340 0.002 0.000 0.268 98 L C -0.308 176.426 176.870 -0.226 0.000 0.974 98 L CA -0.772 53.892 54.840 -0.294 0.000 0.826 98 L CB 2.417 44.075 42.059 -0.669 0.000 1.291 98 L HN 0.001 nan 8.230 nan 0.000 0.406 99 K N 4.351 124.625 120.400 -0.211 0.000 2.404 99 K HA 0.570 4.891 4.320 0.002 0.000 0.257 99 K C -1.023 175.500 176.600 -0.128 0.000 1.026 99 K CA -0.302 55.911 56.287 -0.123 0.000 0.951 99 K CB 1.529 33.985 32.500 -0.073 0.000 1.203 99 K HN 0.424 nan 8.250 nan 0.000 0.446 100 I N 2.791 123.305 120.570 -0.094 0.000 2.307 100 I HA 0.142 4.313 4.170 0.002 0.000 0.289 100 I C -0.012 176.126 176.117 0.035 0.000 1.021 100 I CA -0.468 60.809 61.300 -0.039 0.000 1.224 100 I CB 1.240 39.233 38.000 -0.013 0.000 1.376 100 I HN 0.435 nan 8.210 nan 0.000 0.470 101 Q N 6.724 126.544 119.800 0.033 0.000 2.278 101 Q HA 0.565 4.906 4.340 0.002 0.000 0.257 101 Q C -1.284 174.752 176.000 0.060 0.000 0.928 101 Q CA -0.635 55.190 55.803 0.036 0.000 0.932 101 Q CB 1.318 30.069 28.738 0.021 0.000 1.221 101 Q HN 0.623 nan 8.270 nan 0.000 0.434 102 L N 4.797 126.018 121.223 -0.004 0.000 2.337 102 L HA 0.503 4.845 4.340 0.002 0.000 0.269 102 L C 0.707 177.485 176.870 -0.153 0.000 1.018 102 L CA -0.346 54.403 54.840 -0.153 0.000 0.876 102 L CB 0.709 42.524 42.059 -0.408 0.000 1.236 102 L HN 1.027 nan 8.230 nan 0.000 0.436 103 G N 2.798 111.710 108.800 0.186 0.000 2.547 103 G HA2 -0.261 3.700 3.960 0.002 0.000 0.271 103 G HA3 -0.261 3.700 3.960 0.002 0.000 0.271 103 G C 0.078 175.050 174.900 0.120 0.000 1.209 103 G CA -0.443 44.855 45.100 0.329 0.000 0.959 103 G HN 0.485 nan 8.290 nan 0.000 0.563 104 K N 0.509 120.930 120.400 0.036 0.000 2.502 104 K HA 0.425 4.746 4.320 0.002 0.000 0.244 104 K C -0.318 176.233 176.600 -0.081 0.000 1.249 104 K CA 0.216 56.412 56.287 -0.152 0.000 1.193 104 K CB -0.218 32.023 32.500 -0.431 0.000 1.674 104 K HN 0.802 nan 8.250 nan 0.000 0.302 105 C N 2.066 121.333 119.300 -0.056 0.000 2.442 105 C HA 0.438 4.900 4.460 0.002 0.000 0.335 105 C C -1.723 173.219 174.990 -0.081 0.000 1.134 105 C CA -1.752 57.240 59.018 -0.044 0.000 1.344 105 C CB 1.041 28.778 27.740 -0.004 0.000 1.956 105 C HN 0.391 nan 8.230 nan 0.000 0.438 106 P HA 0.088 nan 4.420 nan 0.000 0.225 106 P C -0.005 177.113 177.300 -0.303 0.000 1.156 106 P CA 0.729 63.651 63.100 -0.297 0.000 0.787 106 P CB -0.019 31.403 31.700 -0.464 0.000 0.802 107 F N 0.331 120.271 119.950 -0.018 0.000 2.466 107 F HA 0.124 4.652 4.527 0.002 0.000 0.363 107 F C 1.216 177.012 175.800 -0.008 0.000 1.109 107 F CA -0.209 57.784 58.000 -0.011 0.000 1.161 107 F CB -0.071 38.924 39.000 -0.008 0.000 1.117 107 F HN -0.308 nan 8.300 nan 0.000 0.539 108 T N 5.330 119.981 114.554 0.161 0.000 2.869 108 T HA 0.367 4.718 4.350 0.002 0.000 0.295 108 T C 0.368 175.134 174.700 0.109 0.000 0.987 108 T CA -0.406 61.751 62.100 0.094 0.000 1.109 108 T CB 0.468 69.364 68.868 0.047 0.000 0.932 108 T HN 0.281 nan 8.240 nan 0.000 0.518 109 I N 4.856 125.487 120.570 0.101 0.000 2.379 109 I HA 0.149 4.321 4.170 0.002 0.000 0.290 109 I C 0.459 176.618 176.117 0.069 0.000 1.063 109 I CA -0.430 60.938 61.300 0.113 0.000 1.351 109 I CB 0.248 38.362 38.000 0.191 0.000 1.410 109 I HN 0.482 nan 8.210 nan 0.000 0.505 110 N N 6.978 125.728 118.700 0.084 0.000 2.426 110 N HA 0.432 5.174 4.740 0.002 0.000 0.257 110 N C -0.423 175.171 175.510 0.140 0.000 1.002 110 N CA -0.335 52.765 53.050 0.084 0.000 0.942 110 N CB 1.976 40.527 38.487 0.107 0.000 1.112 110 N HN 0.584 nan 8.380 nan 0.000 0.499 111 A N 2.776 125.624 122.820 0.048 0.000 2.290 111 A HA 0.575 4.896 4.320 0.002 0.000 0.310 111 A C -0.941 176.896 177.584 0.423 0.000 1.202 111 A CA -0.595 51.505 52.037 0.105 0.000 0.837 111 A CB 0.117 18.873 19.000 -0.407 0.000 1.139 111 A HN 0.714 nan 8.150 nan 0.000 0.509 112 Y N -0.287 120.240 120.300 0.378 0.000 2.524 112 Y HA 0.635 5.186 4.550 0.002 0.000 0.347 112 Y C -0.794 175.165 175.900 0.099 0.000 1.005 112 Y CA -1.730 56.526 58.100 0.259 0.000 1.025 112 Y CB 1.193 39.710 38.460 0.095 0.000 1.275 112 Y HN 0.733 nan 8.280 nan 0.000 0.460 113 W N 6.469 127.584 121.300 -0.309 0.000 2.342 113 W HA 0.406 5.067 4.660 0.002 0.000 0.310 113 W C -0.774 175.629 176.519 -0.194 0.000 1.128 113 W CA -0.723 56.263 57.345 -0.598 0.000 1.322 113 W CB 1.170 30.112 29.460 -0.864 0.000 1.251 113 W HN 0.800 nan 8.180 nan 0.000 0.439 114 R N 5.231 125.368 120.500 -0.604 0.000 2.220 114 R HA 0.166 4.508 4.340 0.002 0.000 0.340 114 R C 0.468 176.322 176.300 -0.743 0.000 1.076 114 R CA 0.053 55.898 56.100 -0.425 0.000 0.920 114 R CB 0.589 30.709 30.300 -0.301 0.000 1.062 114 R HN 0.543 nan 8.270 nan 0.000 0.469 118 I N 4.451 125.152 120.570 0.219 0.000 2.328 118 I HA 0.359 4.530 4.170 0.002 0.000 0.287 118 I C 0.276 176.523 176.117 0.217 0.000 1.012 118 I CA -0.055 61.324 61.300 0.132 0.000 1.195 118 I CB 1.292 39.300 38.000 0.012 0.000 1.350 118 I HN 0.718 nan 8.210 nan 0.000 0.464 119 Q N 6.077 125.977 119.800 0.168 0.000 2.259 119 Q HA 0.496 4.837 4.340 0.002 0.000 0.246 119 Q C -1.592 174.291 176.000 -0.196 0.000 0.920 119 Q CA -0.277 55.649 55.803 0.205 0.000 0.895 119 Q CB 1.538 30.486 28.738 0.351 0.000 1.220 119 Q HN 0.400 nan 8.270 nan 0.000 0.439 120 F N 1.398 121.219 119.950 -0.216 0.000 2.470 120 F HA 0.182 4.710 4.527 0.002 0.000 0.329 120 F C 0.900 176.462 175.800 -0.396 0.000 1.072 120 F CA -0.827 56.957 58.000 -0.360 0.000 0.989 120 F CB 1.678 40.576 39.000 -0.170 0.000 1.193 120 F HN 0.776 nan 8.300 nan 0.000 0.481 121 D N 0.708 120.903 120.400 -0.342 0.000 2.312 121 D HA -0.089 4.553 4.640 0.002 0.000 0.211 121 D C -0.261 176.105 176.300 0.111 0.000 0.964 121 D CA 0.990 54.948 54.000 -0.071 0.000 0.877 121 D CB 0.150 40.933 40.800 -0.029 0.000 0.924 121 D HN 0.435 nan 8.370 nan 0.000 0.515 122 N N -1.269 117.499 118.700 0.114 0.000 2.635 122 N HA 0.055 4.796 4.740 0.002 0.000 0.260 122 N C -2.628 172.927 175.510 0.075 0.000 1.078 122 N CA -0.899 52.211 53.050 0.100 0.000 1.012 122 N CB 1.657 40.205 38.487 0.101 0.000 1.677 122 N HN -0.331 nan 8.380 nan 0.000 0.514 123 P HA -0.069 nan 4.420 nan 0.000 0.218 123 P C 0.203 177.482 177.300 -0.035 0.000 1.149 123 P CA 1.296 64.391 63.100 -0.010 0.000 0.817 123 P CB 0.152 31.851 31.700 -0.002 0.000 0.785 127 S N -0.305 115.265 115.700 -0.217 0.000 2.383 127 S HA -0.221 4.251 4.470 0.002 0.000 0.227 127 S C 1.696 176.187 174.600 -0.182 0.000 1.026 127 S CA 2.055 60.157 58.200 -0.163 0.000 0.981 127 S CB -0.066 63.066 63.200 -0.112 0.000 0.818 127 S HN 0.564 nan 8.310 nan 0.000 0.472 128 Q N -1.126 118.553 119.800 -0.201 0.000 2.084 128 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 128 Q C 1.134 176.853 176.000 -0.469 0.000 0.978 128 Q CA 1.870 57.466 55.803 -0.344 0.000 0.844 128 Q CB -0.158 28.364 28.738 -0.361 0.000 0.898 128 Q HN 0.750 nan 8.270 nan 0.000 0.426 129 W N -1.013 120.181 121.300 -0.177 0.000 3.127 129 W HA 0.435 5.096 4.660 0.002 0.000 0.344 129 W C 1.805 178.232 176.519 -0.153 0.000 1.151 129 W CA -0.049 57.224 57.345 -0.119 0.000 1.765 129 W CB 0.214 29.688 29.460 0.024 0.000 1.085 129 W HN 0.228 nan 8.180 nan 0.000 0.596 130 A N 0.363 123.144 122.820 -0.065 0.000 1.842 130 A HA -0.255 4.067 4.320 0.002 0.000 0.217 130 A C 2.127 179.707 177.584 -0.007 0.000 1.206 130 A CA 2.580 54.571 52.037 -0.076 0.000 0.630 130 A CB -1.200 17.727 19.000 -0.123 0.000 0.839 130 A HN 0.119 nan 8.150 nan 0.000 0.447 131 S N -0.007 115.678 115.700 -0.025 0.000 2.359 131 S HA -0.224 4.247 4.470 0.002 0.000 0.223 131 S C 2.102 176.716 174.600 0.024 0.000 1.039 131 S CA 1.306 59.500 58.200 -0.010 0.000 1.042 131 S CB -0.618 62.559 63.200 -0.038 0.000 0.915 131 S HN 0.680 nan 8.310 nan 0.000 0.439 132 N N 1.139 119.865 118.700 0.043 0.000 2.060 132 N HA -0.122 4.620 4.740 0.002 0.000 0.195 132 N C 1.587 177.174 175.510 0.129 0.000 1.028 132 N CA 1.401 54.514 53.050 0.105 0.000 0.861 132 N CB -0.272 38.347 38.487 0.220 0.000 1.029 132 N HN 0.375 nan 8.380 nan 0.000 0.428 133 L N 0.202 121.525 121.223 0.167 0.000 2.307 133 L HA -0.002 4.339 4.340 0.002 0.000 0.211 133 L C 2.082 179.026 176.870 0.124 0.000 1.099 133 L CA 0.253 55.181 54.840 0.146 0.000 0.816 133 L CB -0.412 41.761 42.059 0.191 0.000 0.952 133 L HN 0.137 nan 8.230 nan 0.000 0.455 134 N N 0.928 119.688 118.700 0.099 0.000 2.069 134 N HA -0.191 4.551 4.740 0.002 0.000 0.191 134 N C 1.800 177.373 175.510 0.105 0.000 1.031 134 N CA 1.604 54.710 53.050 0.094 0.000 0.852 134 N CB -0.148 38.373 38.487 0.056 0.000 1.018 134 N HN 0.211 nan 8.380 nan 0.000 0.423 135 L N -0.252 121.016 121.223 0.075 0.000 2.217 135 L HA -0.020 4.322 4.340 0.002 0.000 0.211 135 L C 1.689 178.608 176.870 0.081 0.000 1.107 135 L CA 0.493 55.372 54.840 0.065 0.000 0.783 135 L CB -0.239 41.832 42.059 0.020 0.000 0.919 135 L HN 0.210 nan 8.230 nan 0.000 0.442 136 L N 0.000 121.263 121.223 0.067 0.000 2.599 136 L HA 0.127 4.469 4.340 0.002 0.000 0.230 136 L C 1.304 178.372 176.870 0.331 0.000 1.141 136 L CA 0.309 55.197 54.840 0.081 0.000 0.877 136 L CB -0.491 41.535 42.059 -0.054 0.000 1.009 136 L HN 0.438 nan 8.230 nan 0.000 0.447 137 G N 1.295 110.265 108.800 0.284 0.000 2.249 137 G HA2 -0.298 3.663 3.960 0.002 0.000 0.273 137 G HA3 -0.298 3.663 3.960 0.002 0.000 0.273 137 G C 0.018 175.108 174.900 0.318 0.000 1.036 137 G CA 0.047 45.350 45.100 0.339 0.000 0.824 137 G HN 0.355 nan 8.290 nan 0.000 0.504 138 I N 0.884 121.597 120.570 0.239 0.000 2.354 138 I HA 0.296 4.468 4.170 0.002 0.000 0.286 138 I C -2.155 174.091 176.117 0.215 0.000 1.007 138 I CA -2.563 58.862 61.300 0.208 0.000 1.167 138 I CB 2.052 40.141 38.000 0.148 0.000 1.320 138 I HN -0.151 nan 8.210 nan 0.000 0.458 139 P HA 0.104 nan 4.420 nan 0.000 0.268 139 P C -0.375 177.076 177.300 0.252 0.000 1.204 139 P CA 0.075 63.315 63.100 0.234 0.000 0.768 139 P CB 0.817 32.683 31.700 0.276 0.000 0.842 140 T N 1.253 115.847 114.554 0.066 0.000 2.916 140 T HA 0.804 5.155 4.350 0.002 0.000 0.292 140 T C -0.469 173.830 174.700 -0.668 0.000 1.055 140 T CA -0.414 61.656 62.100 -0.051 0.000 1.009 140 T CB 1.147 70.028 68.868 0.022 0.000 1.118 140 T HN 0.548 nan 8.240 nan 0.000 0.497 141 G N 1.215 109.646 108.800 -0.615 0.000 2.322 141 G HA2 0.392 4.353 3.960 0.002 0.000 0.295 141 G HA3 0.392 4.353 3.960 0.002 0.000 0.295 141 G C -0.552 174.205 174.900 -0.238 0.000 1.369 141 G CA -0.472 44.117 45.100 -0.851 0.000 0.821 141 G HN 0.643 nan 8.290 nan 0.000 0.536 142 L N -0.741 120.417 121.223 -0.107 0.000 2.388 142 L HA 0.377 4.718 4.340 0.002 0.000 0.209 142 L C 1.716 178.709 176.870 0.204 0.000 1.061 142 L CA 0.672 55.561 54.840 0.083 0.000 0.834 142 L CB -0.198 41.895 42.059 0.057 0.000 1.029 142 L HN 0.517 nan 8.230 nan 0.000 0.473 143 R N 0.351 121.014 120.500 0.272 0.000 2.726 143 R HA 0.062 4.404 4.340 0.002 0.000 0.272 143 R C -0.413 176.128 176.300 0.401 0.000 1.097 143 R CA -0.545 55.771 56.100 0.361 0.000 1.198 143 R CB 0.386 30.976 30.300 0.484 0.000 1.114 143 R HN 0.020 nan 8.270 nan 0.000 0.550 144 D N 0.219 120.800 120.400 0.302 0.000 2.302 144 D HA 0.194 4.835 4.640 0.002 0.000 0.248 144 D C -0.470 175.956 176.300 0.210 0.000 1.094 144 D CA 0.338 54.466 54.000 0.213 0.000 0.897 144 D CB 1.404 42.289 40.800 0.141 0.000 1.200 144 D HN 0.497 nan 8.370 nan 0.000 0.429 145 S N 0.408 116.136 115.700 0.047 0.000 2.550 145 S HA 0.261 4.732 4.470 0.002 0.000 0.270 145 S C -0.026 174.531 174.600 -0.072 0.000 1.145 145 S CA -0.852 57.341 58.200 -0.013 0.000 0.852 145 S CB 1.753 64.786 63.200 -0.278 0.000 1.119 145 S HN 0.129 nan 8.310 nan 0.000 0.465 146 D N 1.248 121.629 120.400 -0.031 0.000 2.371 146 D HA 0.135 4.776 4.640 0.002 0.000 0.221 146 D C 1.766 178.026 176.300 -0.067 0.000 0.986 146 D CA 1.134 55.111 54.000 -0.039 0.000 0.899 146 D CB -0.179 40.617 40.800 -0.007 0.000 0.902 146 D HN 0.690 nan 8.370 nan 0.000 0.530 147 A N 0.136 122.888 122.820 -0.115 0.000 2.123 147 A HA 0.011 4.332 4.320 0.002 0.000 0.214 147 A C 1.319 178.828 177.584 -0.125 0.000 1.152 147 A CA 0.256 52.225 52.037 -0.112 0.000 0.728 147 A CB -0.202 18.714 19.000 -0.140 0.000 0.814 147 A HN 0.033 nan 8.150 nan 0.000 0.464 148 T N 1.626 116.074 114.554 -0.177 0.000 2.831 148 T HA 0.223 4.574 4.350 0.002 0.000 0.291 148 T C 1.523 176.164 174.700 -0.099 0.000 0.981 148 T CA 1.060 63.088 62.100 -0.121 0.000 1.174 148 T CB 0.703 69.513 68.868 -0.097 0.000 0.929 148 T HN 0.584 nan 8.240 nan 0.000 0.532 149 T N 0.638 115.149 114.554 -0.072 0.000 3.000 149 T HA 0.177 4.529 4.350 0.002 0.000 0.248 149 T C 0.307 174.696 174.700 -0.518 0.000 1.034 149 T CA 0.095 62.068 62.100 -0.212 0.000 1.060 149 T CB 0.124 68.944 68.868 -0.079 0.000 0.983 149 T HN 0.637 nan 8.240 nan 0.000 0.482 150 H N -0.563 118.451 119.070 -0.094 0.000 2.895 150 H HA 0.640 5.197 4.556 0.002 0.000 0.373 150 H C -2.042 173.246 175.328 -0.066 0.000 1.174 150 H CA -1.073 54.894 56.048 -0.135 0.000 1.144 150 H CB 1.805 31.456 29.762 -0.186 0.000 1.793 150 H HN 0.208 nan 8.280 nan 0.000 0.551 151 F N 2.313 122.169 119.950 -0.157 0.000 2.493 151 F HA 0.565 5.093 4.527 0.002 0.000 0.329 151 F C -0.964 174.687 175.800 -0.247 0.000 1.126 151 F CA -0.596 57.297 58.000 -0.180 0.000 0.937 151 F CB 0.798 39.710 39.000 -0.146 0.000 1.146 151 F HN 0.312 nan 8.300 nan 0.000 0.442 159 S N -1.440 114.279 115.700 0.032 0.000 4.140 159 S HA 0.728 5.199 4.470 0.002 0.000 0.286 159 S C 0.180 174.791 174.600 0.017 0.000 1.074 159 S CA 0.615 58.829 58.200 0.024 0.000 1.289 159 S CB 0.654 63.866 63.200 0.020 0.000 1.584 159 S HN 1.723 nan 8.310 nan 0.000 0.675 160 S N 0.929 116.634 115.700 0.008 0.000 2.572 160 S HA 0.390 4.862 4.470 0.002 0.000 0.279 160 S C 0.404 174.980 174.600 -0.040 0.000 1.341 160 S CA -0.710 57.484 58.200 -0.009 0.000 1.043 160 S CB -0.939 62.258 63.200 -0.005 0.000 0.887 160 S HN 0.784 nan 8.310 nan 0.000 0.516 161 I N 2.352 122.862 120.570 -0.099 0.000 2.882 161 I HA 0.430 4.602 4.170 0.002 0.000 0.286 161 I C 0.716 176.726 176.117 -0.179 0.000 1.139 161 I CA -0.751 60.461 61.300 -0.148 0.000 1.379 161 I CB 0.462 38.292 38.000 -0.282 0.000 1.410 161 I HN 0.664 nan 8.210 nan 0.000 0.594 162 T N 1.742 116.229 114.554 -0.111 0.000 2.882 162 T HA 0.253 4.605 4.350 0.002 0.000 0.287 162 T C 1.206 175.801 174.700 -0.173 0.000 1.014 162 T CA -0.728 61.322 62.100 -0.083 0.000 1.049 162 T CB 1.653 70.539 68.868 0.030 0.000 1.001 162 T HN 0.499 nan 8.240 nan 0.000 0.525 163 V N 2.545 122.378 119.914 -0.136 0.000 2.282 163 V HA -0.139 3.983 4.120 0.002 0.000 0.249 163 V C 2.924 178.958 176.094 -0.098 0.000 1.057 163 V CA 2.540 64.750 62.300 -0.150 0.000 1.032 163 V CB -1.594 30.180 31.823 -0.081 0.000 0.645 163 V HN 1.143 nan 8.190 nan 0.000 0.447 164 G N -0.701 108.103 108.800 0.007 0.000 2.450 164 G HA2 -0.170 3.791 3.960 0.002 0.000 0.220 164 G HA3 -0.170 3.791 3.960 0.002 0.000 0.220 164 G C 0.933 175.669 174.900 -0.272 0.000 1.130 164 G CA 1.308 46.443 45.100 0.057 0.000 0.760 164 G HN 0.536 nan 8.290 nan 0.000 0.557 168 A N 1.070 123.635 122.820 -0.425 0.000 1.902 168 A HA -0.147 4.174 4.320 0.002 0.000 0.217 168 A C 1.963 179.409 177.584 -0.229 0.000 1.181 168 A CA 1.902 53.609 52.037 -0.550 0.000 0.623 168 A CB -1.301 17.082 19.000 -1.028 0.000 0.818 168 A HN 0.563 nan 8.150 nan 0.000 0.443 169 F N 0.753 120.607 119.950 -0.159 0.000 2.065 169 F HA -0.174 4.354 4.527 0.002 0.000 0.298 169 F C 1.880 177.747 175.800 0.111 0.000 1.112 169 F CA 1.887 59.951 58.000 0.106 0.000 1.212 169 F CB -0.319 38.916 39.000 0.391 0.000 0.975 169 F HN 0.141 nan 8.300 nan 0.000 0.476 170 L N -0.361 120.893 121.223 0.050 0.000 2.313 170 L HA -0.108 4.233 4.340 0.002 0.000 0.214 170 L C 2.119 178.930 176.870 -0.098 0.000 1.119 170 L CA 0.878 55.700 54.840 -0.030 0.000 0.809 170 L CB -0.633 41.539 42.059 0.187 0.000 0.933 170 L HN 0.066 nan 8.230 nan 0.000 0.449 171 K N 0.275 120.566 120.400 -0.182 0.000 2.525 171 K HA -0.055 4.267 4.320 0.002 0.000 0.192 171 K C 0.186 176.671 176.600 -0.192 0.000 1.029 171 K CA 0.089 56.237 56.287 -0.232 0.000 1.029 171 K CB 0.289 32.528 32.500 -0.435 0.000 0.814 171 K HN -0.030 nan 8.250 nan 0.000 0.503 172 K N 0.853 121.138 120.400 -0.192 0.000 3.167 172 K HA -0.114 4.208 4.320 0.002 0.000 0.272 172 K C -1.013 175.470 176.600 -0.195 0.000 1.137 172 K CA 0.767 56.953 56.287 -0.168 0.000 0.800 172 K CB -2.384 30.043 32.500 -0.121 0.000 1.253 172 K HN 0.176 nan 8.250 nan 0.000 0.497 173 T N 0.125 114.526 114.554 -0.255 0.000 2.875 173 T HA 0.359 4.710 4.350 0.002 0.000 0.284 173 T C 0.571 174.949 174.700 -0.538 0.000 0.995 173 T CA -0.635 61.269 62.100 -0.327 0.000 1.060 173 T CB 1.943 70.640 68.868 -0.286 0.000 0.967 173 T HN -0.023 nan 8.240 nan 0.000 0.476 174 V N 4.865 124.409 119.914 -0.616 0.000 2.485 174 V HA 0.160 4.282 4.120 0.002 0.000 0.287 174 V C 0.381 176.021 176.094 -0.757 0.000 1.022 174 V CA 0.029 61.784 62.300 -0.908 0.000 1.067 174 V CB -0.566 30.938 31.823 -0.532 0.000 0.967 174 V HN 0.639 nan 8.190 nan 0.000 0.479 175 I N 5.949 125.855 120.570 -1.107 0.000 2.577 175 I HA 0.632 4.804 4.170 0.002 0.000 0.305 175 I C -0.168 175.892 176.117 -0.095 0.000 0.986 175 I CA -0.500 60.615 61.300 -0.308 0.000 1.189 175 I CB 1.674 39.666 38.000 -0.012 0.000 1.355 175 I HN 0.420 nan 8.210 nan 0.000 0.476 176 I N 2.308 122.855 120.570 -0.039 0.000 2.918 176 I HA 0.271 4.442 4.170 0.002 0.000 0.301 176 I C -1.213 174.865 176.117 -0.064 0.000 1.312 176 I CA -0.506 60.736 61.300 -0.098 0.000 1.007 176 I CB 2.633 40.474 38.000 -0.266 0.000 1.281 176 I HN 0.533 nan 8.210 nan 0.000 0.440 177 D N 2.152 122.545 120.400 -0.011 0.000 2.478 177 D HA 0.214 4.855 4.640 0.002 0.000 0.263 177 D C 0.166 176.428 176.300 -0.063 0.000 1.153 177 D CA -0.185 53.818 54.000 0.006 0.000 1.038 177 D CB 0.792 41.631 40.800 0.066 0.000 1.120 177 D HN 0.420 nan 8.370 nan 0.000 0.564 178 D N -0.972 119.416 120.400 -0.020 0.000 2.224 178 D HA -0.066 4.575 4.640 0.002 0.000 0.205 178 D C 1.715 178.008 176.300 -0.012 0.000 0.965 178 D CA 0.609 54.576 54.000 -0.055 0.000 0.852 178 D CB -0.250 40.723 40.800 0.288 0.000 0.947 178 D HN 0.022 nan 8.370 nan 0.000 0.494 179 S N -0.208 115.531 115.700 0.065 0.000 2.374 179 S HA -0.228 4.243 4.470 0.002 0.000 0.227 179 S C 1.670 176.322 174.600 0.085 0.000 1.037 179 S CA 0.874 59.124 58.200 0.083 0.000 1.024 179 S CB -0.418 62.832 63.200 0.083 0.000 0.861 179 S HN 0.382 nan 8.310 nan 0.000 0.456 180 Y N 1.965 122.245 120.300 -0.034 0.000 2.181 180 Y HA -0.080 4.472 4.550 0.002 0.000 0.288 180 Y C 1.866 177.689 175.900 -0.127 0.000 1.146 180 Y CA 1.404 59.490 58.100 -0.023 0.000 1.164 180 Y CB -0.350 38.067 38.460 -0.072 0.000 0.982 180 Y HN 0.181 nan 8.280 nan 0.000 0.515 181 L N -0.332 120.702 121.223 -0.315 0.000 2.083 181 L HA -0.254 4.087 4.340 0.002 0.000 0.209 181 L C 2.466 179.078 176.870 -0.431 0.000 1.083 181 L CA 1.568 56.009 54.840 -0.667 0.000 0.752 181 L CB -0.720 40.413 42.059 -1.544 0.000 0.899 181 L HN 0.258 nan 8.230 nan 0.000 0.433 182 Q N -1.011 118.709 119.800 -0.133 0.000 2.084 182 Q HA -0.246 4.095 4.340 0.002 0.000 0.202 182 Q C 2.195 178.250 176.000 0.091 0.000 0.978 182 Q CA 1.769 57.675 55.803 0.172 0.000 0.844 182 Q CB -0.263 28.612 28.738 0.228 0.000 0.898 182 Q HN 0.408 nan 8.270 nan 0.000 0.426 183 Y N 0.991 121.206 120.300 -0.143 0.000 2.224 183 Y HA -0.171 4.380 4.550 0.002 0.000 0.289 183 Y C 1.772 177.531 175.900 -0.235 0.000 1.146 183 Y CA 0.943 58.939 58.100 -0.174 0.000 1.182 183 Y CB -0.369 37.976 38.460 -0.192 0.000 0.983 183 Y HN 0.079 nan 8.280 nan 0.000 0.524 184 L N -0.973 119.989 121.223 -0.434 0.000 2.083 184 L HA -0.234 4.107 4.340 0.002 0.000 0.209 184 L C 2.220 178.929 176.870 -0.267 0.000 1.083 184 L CA 1.911 56.473 54.840 -0.463 0.000 0.752 184 L CB -0.412 41.364 42.059 -0.472 0.000 0.899 184 L HN 0.199 nan 8.230 nan 0.000 0.433 185 S N -1.240 114.377 115.700 -0.137 0.000 2.414 185 S HA -0.098 4.373 4.470 0.002 0.000 0.227 185 S C 1.694 176.260 174.600 -0.057 0.000 1.022 185 S CA 1.418 59.575 58.200 -0.071 0.000 0.958 185 S CB -0.073 63.168 63.200 0.069 0.000 0.797 185 S HN 0.524 nan 8.310 nan 0.000 0.493 186 T N 0.389 114.933 114.554 -0.016 0.000 3.085 186 T HA 0.125 4.476 4.350 0.002 0.000 0.263 186 T C 1.364 176.059 174.700 -0.009 0.000 1.127 186 T CA 0.444 62.552 62.100 0.013 0.000 1.103 186 T CB 0.056 68.966 68.868 0.071 0.000 0.921 186 T HN 0.187 nan 8.240 nan 0.000 0.510 187 V N 0.458 120.329 119.914 -0.073 0.000 3.556 187 V HA 0.212 4.333 4.120 0.002 0.000 0.287 187 V C 2.213 178.262 176.094 -0.075 0.000 1.422 187 V CA -0.147 62.100 62.300 -0.088 0.000 1.038 187 V CB 0.364 32.068 31.823 -0.198 0.000 0.850 187 V HN 0.341 nan 8.190 nan 0.000 0.437 188 K N 1.228 121.558 120.400 -0.117 0.000 2.097 188 K HA -0.334 3.987 4.320 0.002 0.000 0.214 188 K C 1.815 178.453 176.600 0.063 0.000 1.052 188 K CA 2.699 58.899 56.287 -0.146 0.000 0.932 188 K CB 0.033 32.314 32.500 -0.365 0.000 0.716 188 K HN 0.583 nan 8.250 nan 0.000 0.455 189 E N 0.399 120.619 120.200 0.033 0.000 2.058 189 E HA -0.136 4.215 4.350 0.002 0.000 0.194 189 E C 2.088 178.747 176.600 0.099 0.000 0.997 189 E CA 1.809 58.257 56.400 0.079 0.000 0.801 189 E CB -0.343 29.384 29.700 0.043 0.000 0.746 189 E HN 0.219 nan 8.360 nan 0.000 0.450 190 S N 0.104 115.845 115.700 0.068 0.000 2.402 190 S HA -0.084 4.387 4.470 0.002 0.000 0.229 190 S C 2.053 176.694 174.600 0.067 0.000 1.021 190 S CA 0.891 59.125 58.200 0.057 0.000 0.974 190 S CB -0.159 63.062 63.200 0.035 0.000 0.800 190 S HN 0.069 nan 8.310 nan 0.000 0.484 191 V N 1.931 121.907 119.914 0.104 0.000 2.453 191 V HA -0.094 4.027 4.120 0.002 0.000 0.247 191 V C 1.967 178.110 176.094 0.082 0.000 1.048 191 V CA 1.224 63.587 62.300 0.106 0.000 1.049 191 V CB -0.650 31.290 31.823 0.195 0.000 0.672 191 V HN 0.454 nan 8.190 nan 0.000 0.457 192 I N 0.109 120.784 120.570 0.175 0.000 2.264 192 I HA -0.251 3.920 4.170 0.002 0.000 0.248 192 I C 2.340 178.491 176.117 0.056 0.000 1.111 192 I CA 1.705 63.078 61.300 0.122 0.000 1.382 192 I CB -0.293 37.869 38.000 0.269 0.000 1.060 192 I HN 0.394 nan 8.210 nan 0.000 0.418 193 E N -0.498 119.741 120.200 0.065 0.000 2.447 193 E HA -0.029 4.322 4.350 0.002 0.000 0.195 193 E C -0.131 176.481 176.600 0.019 0.000 1.028 193 E CA 0.211 56.637 56.400 0.043 0.000 0.876 193 E CB 0.368 30.099 29.700 0.052 0.000 0.885 193 E HN 0.244 nan 8.360 nan 0.000 0.500 194 D N -1.118 119.289 120.400 0.012 0.000 2.614 194 D HA 0.174 4.816 4.640 0.002 0.000 0.203 194 D C -0.273 176.021 176.300 -0.011 0.000 1.312 194 D CA -0.223 53.778 54.000 0.001 0.000 0.889 194 D CB 1.046 41.852 40.800 0.009 0.000 1.615 194 D HN -0.082 nan 8.370 nan 0.000 0.567 195 A N 2.318 125.119 122.820 -0.030 0.000 2.067 195 A HA -0.001 4.321 4.320 0.002 0.000 0.217 195 A C 1.890 179.457 177.584 -0.028 0.000 1.156 195 A CA 1.451 53.456 52.037 -0.053 0.000 0.683 195 A CB -0.327 18.623 19.000 -0.083 0.000 0.808 195 A HN 0.626 nan 8.150 nan 0.000 0.455 196 S N -0.445 115.251 115.700 -0.007 0.000 2.507 196 S HA 0.120 4.591 4.470 0.002 0.000 0.235 196 S C 0.818 175.424 174.600 0.010 0.000 0.988 196 S CA 0.165 58.369 58.200 0.007 0.000 0.944 196 S CB -0.633 62.575 63.200 0.014 0.000 0.762 196 S HN 0.414 nan 8.310 nan 0.000 0.526 200 D N 1.726 122.269 120.400 0.238 0.000 2.346 200 D HA 0.268 4.909 4.640 0.002 0.000 0.267 200 D C 1.302 177.739 176.300 0.228 0.000 1.320 200 D CA 0.579 54.699 54.000 0.200 0.000 0.951 200 D CB 1.191 42.078 40.800 0.144 0.000 1.079 200 D HN 0.424 nan 8.370 nan 0.000 0.509 201 A N 4.351 127.228 122.820 0.095 0.000 1.908 201 A HA -0.192 4.129 4.320 0.002 0.000 0.218 201 A C 2.288 179.846 177.584 -0.044 0.000 1.181 201 A CA 0.979 52.863 52.037 -0.254 0.000 0.627 201 A CB -0.509 18.342 19.000 -0.249 0.000 0.818 201 A HN 0.676 nan 8.150 nan 0.000 0.445 202 L N -0.887 120.379 121.223 0.072 0.000 2.083 202 L HA -0.207 4.134 4.340 0.002 0.000 0.209 202 L C 2.588 179.531 176.870 0.123 0.000 1.083 202 L CA 1.874 56.797 54.840 0.138 0.000 0.752 202 L CB -0.278 41.844 42.059 0.106 0.000 0.899 202 L HN 0.546 nan 8.230 nan 0.000 0.433 203 E N -1.109 119.149 120.200 0.096 0.000 2.077 203 E HA -0.292 4.060 4.350 0.002 0.000 0.193 203 E C 2.354 179.000 176.600 0.077 0.000 0.989 203 E CA 1.467 57.915 56.400 0.079 0.000 0.800 203 E CB -0.116 29.644 29.700 0.100 0.000 0.746 203 E HN 0.641 nan 8.360 nan 0.000 0.452 204 C N 0.142 119.507 119.300 0.109 0.000 2.446 204 C HA -0.116 4.346 4.460 0.002 0.000 0.277 204 C C 2.437 177.488 174.990 0.101 0.000 1.275 204 C CA 0.542 59.623 59.018 0.106 0.000 1.727 204 C CB -1.331 26.490 27.740 0.135 0.000 2.010 204 C HN 0.572 nan 8.230 nan 0.000 0.486 205 F N 2.160 122.066 119.950 -0.073 0.000 2.102 205 F HA -0.031 4.497 4.527 0.002 0.000 0.298 205 F C 2.282 178.025 175.800 -0.095 0.000 1.105 205 F CA 2.142 60.088 58.000 -0.090 0.000 1.239 205 F CB -0.826 38.128 39.000 -0.077 0.000 0.991 205 F HN 0.201 nan 8.300 nan 0.000 0.474 206 K N 0.033 120.300 120.400 -0.222 0.000 2.097 206 K HA -0.185 4.137 4.320 0.002 0.000 0.206 206 K C 1.811 178.290 176.600 -0.202 0.000 1.049 206 K CA 1.429 57.533 56.287 -0.305 0.000 0.933 206 K CB -0.304 32.100 32.500 -0.160 0.000 0.717 206 K HN 0.241 nan 8.250 nan 0.000 0.442 207 N N 0.996 119.636 118.700 -0.100 0.000 2.149 207 N HA -0.144 4.598 4.740 0.002 0.000 0.188 207 N C 1.779 177.244 175.510 -0.075 0.000 1.019 207 N CA 1.154 54.166 53.050 -0.062 0.000 0.857 207 N CB -0.160 38.319 38.487 -0.013 0.000 0.997 207 N HN 0.197 nan 8.380 nan 0.000 0.426 208 I N 0.899 121.411 120.570 -0.097 0.000 2.163 208 I HA -0.204 3.967 4.170 0.002 0.000 0.240 208 I C 1.861 177.829 176.117 -0.248 0.000 1.081 208 I CA 0.912 62.143 61.300 -0.116 0.000 1.353 208 I CB -0.222 37.739 38.000 -0.065 0.000 1.054 208 I HN -0.005 nan 8.210 nan 0.000 0.407 209 I N 0.407 120.713 120.570 -0.440 0.000 2.361 209 I HA -0.217 3.954 4.170 0.002 0.000 0.251 209 I C 1.425 177.435 176.117 -0.178 0.000 1.133 209 I CA 0.712 61.744 61.300 -0.446 0.000 1.413 209 I CB -0.566 37.135 38.000 -0.499 0.000 1.073 209 I HN 0.094 nan 8.210 nan 0.000 0.424 210 K N 2.705 123.017 120.400 -0.147 0.000 2.436 210 K HA -0.087 4.234 4.320 0.002 0.000 0.282 210 K C 0.171 176.752 176.600 -0.031 0.000 1.044 210 K CA 0.262 56.503 56.287 -0.076 0.000 1.028 210 K CB 0.063 32.521 32.500 -0.070 0.000 0.919 210 K HN 0.226 nan 8.250 nan 0.000 0.474 211 N N 1.716 120.409 118.700 -0.013 0.000 2.714 211 N HA -0.271 4.470 4.740 0.002 0.000 0.250 211 N C -1.330 174.199 175.510 0.032 0.000 1.117 211 N CA 1.135 54.189 53.050 0.007 0.000 0.719 211 N CB -1.711 36.778 38.487 0.004 0.000 1.081 211 N HN 0.740 nan 8.380 nan 0.000 0.557 212 N N 0.456 119.191 118.700 0.058 0.000 2.457 212 N HA 0.174 4.916 4.740 0.002 0.000 0.250 212 N C 0.320 175.902 175.510 0.120 0.000 0.982 212 N CA -0.568 52.557 53.050 0.125 0.000 0.941 212 N CB 0.716 39.347 38.487 0.240 0.000 1.120 212 N HN -0.069 nan 8.380 nan 0.000 0.505 213 D N 1.457 121.901 120.400 0.074 0.000 2.309 213 D HA -0.135 4.506 4.640 0.002 0.000 0.212 213 D C 0.698 177.006 176.300 0.015 0.000 0.968 213 D CA 1.229 55.248 54.000 0.033 0.000 0.882 213 D CB 0.259 41.072 40.800 0.021 0.000 0.918 213 D HN 0.674 nan 8.370 nan 0.000 0.503 214 Q N -0.718 119.105 119.800 0.038 0.000 2.246 214 Q HA 0.149 4.491 4.340 0.002 0.000 0.202 214 Q C -0.408 175.440 176.000 -0.253 0.000 0.883 214 Q CA 0.138 55.916 55.803 -0.042 0.000 0.952 214 Q CB 0.515 29.201 28.738 -0.087 0.000 1.078 214 Q HN 0.241 nan 8.270 nan 0.000 0.493 215 F N 0.749 120.689 119.950 -0.017 0.000 2.561 215 F HA 0.388 4.917 4.527 0.002 0.000 0.313 215 F C -2.302 173.395 175.800 -0.170 0.000 1.126 215 F CA -2.522 55.383 58.000 -0.159 0.000 0.918 215 F CB 1.970 40.808 39.000 -0.270 0.000 1.199 215 F HN -0.136 nan 8.300 nan 0.000 0.444 216 P HA 0.142 nan 4.420 nan 0.000 0.272 216 P C 0.369 177.772 177.300 0.171 0.000 1.240 216 P CA -0.207 62.911 63.100 0.030 0.000 0.791 216 P CB 0.735 32.434 31.700 -0.003 0.000 0.978 217 S N -1.065 114.690 115.700 0.093 0.000 2.419 217 S HA -0.047 4.425 4.470 0.002 0.000 0.233 217 S C 0.672 175.338 174.600 0.109 0.000 1.016 217 S CA 0.868 59.114 58.200 0.077 0.000 0.974 217 S CB -0.797 62.419 63.200 0.028 0.000 0.786 217 S HN 0.651 nan 8.310 nan 0.000 0.492 218 S N -0.220 115.567 115.700 0.145 0.000 2.533 218 S HA 0.505 4.977 4.470 0.002 0.000 0.271 218 S C -2.808 171.835 174.600 0.071 0.000 1.143 218 S CA -1.350 56.910 58.200 0.100 0.000 0.891 218 S CB 2.029 65.241 63.200 0.020 0.000 1.105 218 S HN -0.028 nan 8.310 nan 0.000 0.468 219 P HA -0.018 nan 4.420 nan 0.000 0.221 219 P C 0.791 178.001 177.300 -0.150 0.000 1.150 219 P CA 1.134 63.965 63.100 -0.448 0.000 0.800 219 P CB 0.071 31.220 31.700 -0.920 0.000 0.787 220 E N 0.340 120.479 120.200 -0.102 0.000 2.110 220 E HA -0.162 4.189 4.350 0.002 0.000 0.193 220 E C 1.621 178.214 176.600 -0.012 0.000 0.988 220 E CA 1.292 57.664 56.400 -0.047 0.000 0.804 220 E CB -0.809 28.868 29.700 -0.038 0.000 0.745 220 E HN 0.233 nan 8.360 nan 0.000 0.458 221 D N -0.750 119.650 120.400 -0.001 0.000 2.312 221 D HA -0.062 4.580 4.640 0.002 0.000 0.211 221 D C 1.250 177.564 176.300 0.022 0.000 0.964 221 D CA 0.554 54.562 54.000 0.012 0.000 0.877 221 D CB -0.136 40.671 40.800 0.012 0.000 0.924 221 D HN 0.260 nan 8.370 nan 0.000 0.515 222 C N 0.261 119.581 119.300 0.033 0.000 2.485 222 C HA 0.179 4.640 4.460 0.002 0.000 0.277 222 C C 1.282 176.317 174.990 0.074 0.000 1.376 222 C CA -0.753 58.297 59.018 0.054 0.000 1.759 222 C CB -0.666 27.132 27.740 0.098 0.000 1.970 222 C HN 0.172 nan 8.230 nan 0.000 0.509 223 I N 2.790 123.395 120.570 0.059 0.000 2.598 223 I HA 0.002 4.174 4.170 0.002 0.000 0.284 223 I C 0.527 176.682 176.117 0.064 0.000 1.140 223 I CA 1.016 62.355 61.300 0.064 0.000 1.420 223 I CB -0.241 37.783 38.000 0.041 0.000 1.387 223 I HN 0.482 nan 8.210 nan 0.000 0.553 224 N N 2.766 121.514 118.700 0.079 0.000 2.714 224 N HA -0.249 4.493 4.740 0.002 0.000 0.250 224 N C 1.204 176.770 175.510 0.094 0.000 1.117 224 N CA 0.644 53.744 53.050 0.083 0.000 0.719 224 N CB -0.618 37.907 38.487 0.064 0.000 1.081 224 N HN 0.846 nan 8.380 nan 0.000 0.557 225 S N -0.397 115.360 115.700 0.095 0.000 2.406 225 S HA -0.006 4.465 4.470 0.002 0.000 0.228 225 S C 1.119 175.804 174.600 0.142 0.000 1.020 225 S CA 0.479 58.735 58.200 0.094 0.000 0.965 225 S CB 0.155 63.391 63.200 0.058 0.000 0.798 225 S HN 0.417 nan 8.310 nan 0.000 0.488 226 L N 1.365 122.688 121.223 0.167 0.000 2.872 226 L HA 0.380 4.721 4.340 0.002 0.000 0.245 226 L C 0.647 177.754 176.870 0.395 0.000 1.211 226 L CA -0.152 54.852 54.840 0.272 0.000 1.013 226 L CB -0.024 42.127 42.059 0.154 0.000 1.326 226 L HN 0.376 nan 8.230 nan 0.000 0.525 227 E N 0.809 121.160 120.200 0.252 0.000 2.324 227 E HA 0.247 4.598 4.350 0.002 0.000 0.271 227 E C 1.003 177.679 176.600 0.128 0.000 1.028 227 E CA 0.840 57.341 56.400 0.170 0.000 0.890 227 E CB 0.637 30.399 29.700 0.102 0.000 1.004 227 E HN 0.366 nan 8.360 nan 0.000 0.431 228 G N 3.875 112.705 108.800 0.050 0.000 2.201 228 G HA2 -0.238 3.724 3.960 0.002 0.000 0.212 228 G HA3 -0.238 3.724 3.960 0.002 0.000 0.212 228 G C -0.262 174.486 174.900 -0.253 0.000 0.994 228 G CA -0.235 44.794 45.100 -0.118 0.000 0.644 228 G HN 0.470 nan 8.290 nan 0.000 0.508 229 F N 1.719 121.701 119.950 0.053 0.000 2.458 229 F HA 0.752 5.280 4.527 0.002 0.000 0.330 229 F C 0.700 176.480 175.800 -0.033 0.000 1.082 229 F CA -0.640 57.395 58.000 0.058 0.000 0.995 229 F CB 2.231 41.336 39.000 0.175 0.000 1.170 229 F HN -0.014 nan 8.300 nan 0.000 0.478 230 S N 1.317 117.071 115.700 0.090 0.000 2.509 230 S HA 0.680 5.151 4.470 0.002 0.000 0.297 230 S C -0.918 173.471 174.600 -0.353 0.000 1.118 230 S CA -0.676 57.472 58.200 -0.086 0.000 1.074 230 S CB 1.338 64.500 63.200 -0.063 0.000 1.038 230 S HN 0.818 nan 8.310 nan 0.000 0.498 231 C N 1.353 120.419 119.300 -0.390 0.000 2.994 231 C HA 0.988 5.450 4.460 0.002 0.000 0.305 231 C C -0.062 174.775 174.990 -0.255 0.000 1.251 231 C CA -0.614 58.043 59.018 -0.601 0.000 1.478 231 C CB 0.367 27.485 27.740 -1.036 0.000 1.922 231 C HN 0.981 nan 8.230 nan 0.000 0.472 235 N N -0.006 118.624 118.700 -0.116 0.000 2.069 235 N HA -0.127 4.614 4.740 0.002 0.000 0.196 235 N C -0.177 175.376 175.510 0.071 0.000 1.024 235 N CA 1.843 54.899 53.050 0.009 0.000 0.869 235 N CB -0.184 38.279 38.487 -0.040 0.000 1.035 235 N HN 0.746 nan 8.380 nan 0.000 0.434 236 T N 1.808 116.354 114.554 -0.013 0.000 2.447 236 T HA -0.082 4.269 4.350 0.002 0.000 0.224 236 T C 0.126 174.838 174.700 0.020 0.000 1.058 236 T CA 0.510 62.602 62.100 -0.013 0.000 1.224 236 T CB -0.546 68.291 68.868 -0.051 0.000 1.029 236 T HN 0.363 nan 8.240 nan 0.000 0.475 237 S N 2.018 117.745 115.700 0.044 0.000 3.314 237 S HA -0.177 4.295 4.470 0.002 0.000 0.833 237 S C 1.526 176.216 174.600 0.150 0.000 1.013 237 S CA 0.331 58.567 58.200 0.060 0.000 1.246 237 S CB -0.375 62.833 63.200 0.013 0.000 1.104 237 S HN 1.183 nan 8.310 nan 0.000 0.378 238 S N 2.688 118.462 115.700 0.125 0.000 2.400 238 S HA -0.223 4.248 4.470 0.002 0.000 0.232 238 S C 1.488 176.170 174.600 0.136 0.000 1.025 238 S CA 1.341 59.634 58.200 0.156 0.000 0.993 238 S CB -0.399 62.850 63.200 0.081 0.000 0.808 238 S HN 0.972 nan 8.310 nan 0.000 0.478 239 E N 1.784 121.973 120.200 -0.019 0.000 2.347 239 E HA -0.065 4.286 4.350 0.002 0.000 0.196 239 E C 1.931 178.364 176.600 -0.279 0.000 1.008 239 E CA 1.077 57.341 56.400 -0.226 0.000 0.852 239 E CB -0.397 29.262 29.700 -0.068 0.000 0.783 239 E HN 0.762 nan 8.360 nan 0.000 0.505 240 S N 0.466 116.099 115.700 -0.111 0.000 2.406 240 S HA -0.111 4.361 4.470 0.002 0.000 0.224 240 S C 1.943 176.463 174.600 -0.134 0.000 1.030 240 S CA 0.434 58.556 58.200 -0.131 0.000 0.958 240 S CB -0.600 62.528 63.200 -0.119 0.000 0.811 240 S HN 0.308 nan 8.310 nan 0.000 0.489 241 H N 1.169 120.190 119.070 -0.082 0.000 2.319 241 H HA -0.096 4.461 4.556 0.002 0.000 0.299 241 H C 2.201 177.441 175.328 -0.148 0.000 1.092 241 H CA 2.256 58.251 56.048 -0.089 0.000 1.302 241 H CB -0.535 29.186 29.762 -0.069 0.000 1.373 241 H HN 0.564 nan 8.280 nan 0.000 0.497 242 H N -0.077 118.908 119.070 -0.142 0.000 2.421 242 H HA -0.089 4.468 4.556 0.002 0.000 0.298 242 H C 2.298 177.472 175.328 -0.256 0.000 1.087 242 H CA 1.165 57.057 56.048 -0.260 0.000 1.330 242 H CB -0.061 29.390 29.762 -0.518 0.000 1.388 242 H HN 0.197 nan 8.280 nan 0.000 0.526 243 L N -0.100 120.975 121.223 -0.247 0.000 2.072 243 L HA -0.058 4.283 4.340 0.002 0.000 0.205 243 L C 1.567 178.489 176.870 0.087 0.000 1.079 243 L CA 1.433 56.268 54.840 -0.008 0.000 0.752 243 L CB -0.266 41.771 42.059 -0.038 0.000 0.906 243 L HN 0.217 nan 8.230 nan 0.000 0.436 244 L N -0.758 120.483 121.223 0.031 0.000 2.240 244 L HA -0.064 4.277 4.340 0.002 0.000 0.211 244 L C 2.424 179.335 176.870 0.068 0.000 1.106 244 L CA 0.855 55.733 54.840 0.064 0.000 0.793 244 L CB -0.670 41.404 42.059 0.025 0.000 0.927 244 L HN 0.369 nan 8.230 nan 0.000 0.446 245 E N 0.632 120.856 120.200 0.040 0.000 2.110 245 E HA -0.200 4.152 4.350 0.002 0.000 0.193 245 E C 2.345 178.992 176.600 0.079 0.000 0.988 245 E CA 0.978 57.402 56.400 0.040 0.000 0.804 245 E CB -0.049 29.645 29.700 -0.010 0.000 0.745 245 E HN 0.455 nan 8.360 nan 0.000 0.458 246 L N 0.395 121.690 121.223 0.119 0.000 2.141 246 L HA -0.167 4.174 4.340 0.002 0.000 0.209 246 L C 2.080 179.028 176.870 0.130 0.000 1.094 246 L CA 0.700 55.625 54.840 0.142 0.000 0.763 246 L CB -0.168 42.013 42.059 0.203 0.000 0.908 246 L HN 0.176 nan 8.230 nan 0.000 0.437 247 L N -0.648 120.659 121.223 0.141 0.000 2.552 247 L HA 0.082 4.423 4.340 0.002 0.000 0.227 247 L C 1.498 178.444 176.870 0.127 0.000 1.146 247 L CA 0.701 55.623 54.840 0.138 0.000 0.858 247 L CB -0.453 41.700 42.059 0.156 0.000 0.969 247 L HN 0.438 nan 8.230 nan 0.000 0.451 248 G N 0.013 108.879 108.800 0.109 0.000 2.141 248 G HA2 -0.245 3.716 3.960 0.002 0.000 0.231 248 G HA3 -0.245 3.716 3.960 0.002 0.000 0.231 248 G C 0.107 175.070 174.900 0.105 0.000 0.984 248 G CA -0.459 44.701 45.100 0.100 0.000 0.660 248 G HN 0.177 nan 8.290 nan 0.000 0.525 249 L N 1.514 122.799 121.223 0.103 0.000 2.367 249 L HA 0.427 4.768 4.340 0.002 0.000 0.275 249 L C 0.940 177.829 176.870 0.033 0.000 1.129 249 L CA -0.828 54.062 54.840 0.084 0.000 0.839 249 L CB 0.503 42.602 42.059 0.067 0.000 1.133 249 L HN 0.008 nan 8.230 nan 0.000 0.453 250 R N 4.835 125.345 120.500 0.018 0.000 2.296 250 R HA 0.340 4.681 4.340 0.002 0.000 0.323 250 R C -0.430 175.851 176.300 -0.032 0.000 1.067 250 R CA 0.032 56.128 56.100 -0.006 0.000 0.946 250 R CB -0.038 30.256 30.300 -0.010 0.000 0.991 250 R HN 0.531 nan 8.270 nan 0.000 0.448 251 I N 1.381 121.943 120.570 -0.014 0.000 2.321 251 I HA 0.118 4.290 4.170 0.002 0.000 0.291 251 I C 0.631 176.761 176.117 0.022 0.000 0.998 251 I CA -0.304 60.994 61.300 -0.002 0.000 1.227 251 I CB 1.613 39.638 38.000 0.041 0.000 1.368 251 I HN 0.368 nan 8.210 nan 0.000 0.466 252 S N 4.002 119.714 115.700 0.020 0.000 2.565 252 S HA 0.590 5.061 4.470 0.002 0.000 0.290 252 S C -0.342 174.333 174.600 0.124 0.000 1.150 252 S CA -0.309 57.923 58.200 0.054 0.000 1.058 252 S CB 1.296 64.513 63.200 0.028 0.000 1.032 252 S HN 0.585 nan 8.310 nan 0.000 0.510 253 T N 4.809 119.447 114.554 0.139 0.000 2.847 253 T HA 0.525 4.876 4.350 0.002 0.000 0.291 253 T C -0.621 174.188 174.700 0.181 0.000 0.998 253 T CA -0.424 61.772 62.100 0.160 0.000 0.967 253 T CB 0.223 69.159 68.868 0.114 0.000 0.954 253 T HN 0.535 nan 8.240 nan 0.000 0.441 257 L N 0.458 121.777 121.223 0.161 0.000 2.005 257 L HA 0.268 4.610 4.340 0.002 0.000 0.207 257 L C 2.219 179.128 176.870 0.065 0.000 1.072 257 L CA 1.583 56.497 54.840 0.123 0.000 0.744 257 L CB -1.036 41.069 42.059 0.077 0.000 0.895 257 L HN 0.909 nan 8.230 nan 0.000 0.433 258 G N -1.107 107.726 108.800 0.055 0.000 3.440 258 G HA2 -0.008 3.953 3.960 0.002 0.000 0.263 258 G HA3 -0.008 3.953 3.960 0.002 0.000 0.263 258 G C 0.454 175.372 174.900 0.030 0.000 1.236 258 G CA -0.154 44.961 45.100 0.025 0.000 0.927 258 G HN 0.162 nan 8.290 nan 0.000 0.530 259 D N 0.553 120.991 120.400 0.062 0.000 2.347 259 D HA 0.014 4.655 4.640 0.002 0.000 0.215 259 D C 1.128 177.416 176.300 -0.020 0.000 0.976 259 D CA 0.170 54.213 54.000 0.072 0.000 0.884 259 D CB 0.294 41.222 40.800 0.213 0.000 0.915 259 D HN 0.357 nan 8.370 nan 0.000 0.526 260 I N 1.899 122.405 120.570 -0.106 0.000 2.311 260 I HA 0.040 4.212 4.170 0.002 0.000 0.297 260 I C 0.384 176.456 176.117 -0.076 0.000 1.131 260 I CA -0.134 61.073 61.300 -0.156 0.000 1.289 260 I CB 0.340 38.205 38.000 -0.225 0.000 1.446 260 I HN -0.267 nan 8.210 nan 0.000 0.524 261 D N 4.473 124.841 120.400 -0.055 0.000 2.511 261 D HA 0.218 4.860 4.640 0.002 0.000 0.276 261 D C 1.218 177.497 176.300 -0.036 0.000 1.220 261 D CA -0.561 53.419 54.000 -0.033 0.000 1.077 261 D CB 0.854 41.643 40.800 -0.019 0.000 1.126 261 D HN 0.271 nan 8.370 nan 0.000 0.583 262 K N 0.115 120.501 120.400 -0.024 0.000 2.097 262 K HA -0.161 4.161 4.320 0.002 0.000 0.205 262 K C 1.861 178.447 176.600 -0.023 0.000 1.050 262 K CA 1.149 57.423 56.287 -0.022 0.000 0.938 262 K CB -0.130 32.361 32.500 -0.016 0.000 0.718 262 K HN 0.509 nan 8.250 nan 0.000 0.442 263 E N 1.229 121.416 120.200 -0.021 0.000 2.085 263 E HA -0.193 4.158 4.350 0.002 0.000 0.194 263 E C 2.097 178.681 176.600 -0.026 0.000 0.994 263 E CA 0.974 57.362 56.400 -0.019 0.000 0.801 263 E CB -0.481 29.211 29.700 -0.013 0.000 0.743 263 E HN 0.168 nan 8.360 nan 0.000 0.453 264 L N 0.475 121.676 121.223 -0.037 0.000 1.994 264 L HA -0.166 4.175 4.340 0.002 0.000 0.208 264 L C 2.640 179.478 176.870 -0.053 0.000 1.071 264 L CA 0.975 55.783 54.840 -0.054 0.000 0.745 264 L CB -0.398 41.607 42.059 -0.089 0.000 0.892 264 L HN 0.276 nan 8.230 nan 0.000 0.431 265 I N 0.205 120.746 120.570 -0.049 0.000 2.145 265 I HA -0.340 3.831 4.170 0.002 0.000 0.244 265 I C 2.761 178.868 176.117 -0.017 0.000 1.075 265 I CA 2.207 63.489 61.300 -0.031 0.000 1.332 265 I CB -1.385 36.600 38.000 -0.026 0.000 1.033 265 I HN 0.401 nan 8.210 nan 0.000 0.410 266 S N 0.151 115.839 115.700 -0.019 0.000 2.461 266 S HA -0.035 4.436 4.470 0.002 0.000 0.228 266 S C 1.553 176.144 174.600 -0.016 0.000 1.005 266 S CA 0.459 58.650 58.200 -0.014 0.000 0.942 266 S CB -0.078 63.112 63.200 -0.016 0.000 0.776 266 S HN 0.337 nan 8.310 nan 0.000 0.514 267 K N 1.407 121.794 120.400 -0.022 0.000 2.358 267 K HA 0.298 4.619 4.320 0.002 0.000 0.197 267 K C -0.299 176.281 176.600 -0.033 0.000 1.025 267 K CA 0.221 56.492 56.287 -0.025 0.000 1.104 267 K CB 0.556 33.041 32.500 -0.025 0.000 0.855 267 K HN 0.357 nan 8.250 nan 0.000 0.531 268 T N 0.912 115.446 114.554 -0.033 0.000 2.881 268 T HA 0.236 4.588 4.350 0.002 0.000 0.290 268 T C 0.093 174.789 174.700 -0.005 0.000 1.000 268 T CA -0.704 61.362 62.100 -0.057 0.000 0.978 268 T CB 2.252 71.067 68.868 -0.088 0.000 0.997 268 T HN -0.114 nan 8.240 nan 0.000 0.443 269 D N 1.273 121.675 120.400 0.004 0.000 2.216 269 D HA 0.166 4.807 4.640 0.002 0.000 0.208 269 D C 0.470 176.939 176.300 0.283 0.000 0.960 269 D CA 1.124 55.242 54.000 0.195 0.000 0.861 269 D CB 0.366 41.406 40.800 0.399 0.000 0.985 269 D HN 0.606 nan 8.370 nan 0.000 0.493 270 F N -1.502 118.437 119.950 -0.018 0.000 2.686 270 F HA 0.582 5.110 4.527 0.002 0.000 0.311 270 F C -1.243 174.460 175.800 -0.162 0.000 1.128 270 F CA -1.448 56.428 58.000 -0.207 0.000 0.946 270 F CB 1.223 39.792 39.000 -0.718 0.000 1.336 270 F HN -0.417 nan 8.300 nan 0.000 0.457 271 V N 2.686 122.625 119.914 0.042 0.000 2.370 271 V HA 0.476 4.598 4.120 0.002 0.000 0.283 271 V C -0.457 175.714 176.094 0.129 0.000 1.023 271 V CA -0.873 61.451 62.300 0.039 0.000 0.857 271 V CB 1.410 33.229 31.823 -0.006 0.000 0.985 271 V HN 0.720 nan 8.190 nan 0.000 0.443 272 V N 7.233 127.231 119.914 0.141 0.000 2.406 272 V HA 0.414 4.536 4.120 0.002 0.000 0.272 272 V C 0.146 176.304 176.094 0.107 0.000 1.043 272 V CA -0.031 62.340 62.300 0.118 0.000 0.915 272 V CB 1.117 32.984 31.823 0.072 0.000 0.988 272 V HN 0.620 nan 8.190 nan 0.000 0.466 273 L N 3.736 125.007 121.223 0.080 0.000 2.260 273 L HA 0.624 4.966 4.340 0.002 0.000 0.265 273 L C 0.343 177.229 176.870 0.026 0.000 1.015 273 L CA -0.692 54.192 54.840 0.073 0.000 0.826 273 L CB 1.736 43.852 42.059 0.094 0.000 1.373 273 L HN 0.869 nan 8.230 nan 0.000 0.450 288 G N 1.739 110.549 108.800 0.016 0.000 2.605 288 G HA2 0.549 4.510 3.960 0.002 0.000 0.301 288 G HA3 0.549 4.510 3.960 0.002 0.000 0.301 288 G C 0.375 175.301 174.900 0.043 0.000 0.881 288 G CA 0.593 45.712 45.100 0.030 0.000 1.553 288 G HN 0.963 nan 8.290 nan 0.000 0.483 289 I N -0.366 120.242 120.570 0.064 0.000 3.516 289 I HA 0.541 4.712 4.170 0.002 0.000 0.302 289 I C -0.582 175.656 176.117 0.203 0.000 1.143 289 I CA -1.675 59.688 61.300 0.105 0.000 1.003 289 I CB 1.846 39.888 38.000 0.070 0.000 1.347 289 I HN 0.246 nan 8.210 nan 0.000 0.486 290 F N 2.769 122.753 119.950 0.058 0.000 2.413 290 F HA 0.508 5.036 4.527 0.002 0.000 0.359 290 F C -0.672 175.196 175.800 0.113 0.000 1.122 290 F CA -0.520 57.528 58.000 0.081 0.000 1.160 290 F CB 0.516 39.581 39.000 0.108 0.000 1.146 290 F HN 0.383 nan 8.300 nan 0.000 0.514 291 C N 7.107 126.579 119.300 0.287 0.000 2.456 291 C HA 0.756 5.218 4.460 0.002 0.000 0.325 291 C C -0.314 174.688 174.990 0.020 0.000 1.217 291 C CA -0.839 58.230 59.018 0.085 0.000 1.687 291 C CB 1.275 29.081 27.740 0.111 0.000 2.270 291 C HN 0.784 nan 8.230 nan 0.000 0.499 292 L N 2.145 123.340 121.223 -0.047 0.000 2.472 292 L HA 0.540 4.882 4.340 0.002 0.000 0.260 292 L C 0.403 177.273 176.870 0.000 0.000 0.963 292 L CA -0.156 54.646 54.840 -0.064 0.000 0.829 292 L CB 2.677 44.585 42.059 -0.252 0.000 1.348 292 L HN 0.843 nan 8.230 nan 0.000 0.408 293 T N -1.934 112.626 114.554 0.010 0.000 2.847 293 T HA 0.432 4.784 4.350 0.002 0.000 0.279 293 T C 1.196 175.905 174.700 0.015 0.000 0.984 293 T CA -0.570 61.540 62.100 0.017 0.000 0.988 293 T CB 1.008 69.887 68.868 0.019 0.000 1.040 293 T HN 0.426 nan 8.240 nan 0.000 0.528 294 I N 0.054 120.632 120.570 0.013 0.000 2.439 294 I HA -0.031 4.140 4.170 0.002 0.000 0.251 294 I C 2.467 178.614 176.117 0.051 0.000 1.139 294 I CA 0.954 62.267 61.300 0.021 0.000 1.438 294 I CB -0.625 37.364 38.000 -0.018 0.000 1.085 294 I HN 0.587 nan 8.210 nan 0.000 0.427 295 E N 0.969 121.189 120.200 0.033 0.000 2.072 295 E HA -0.210 4.142 4.350 0.002 0.000 0.191 295 E C 2.243 178.904 176.600 0.101 0.000 0.985 295 E CA 1.177 57.612 56.400 0.059 0.000 0.801 295 E CB -0.232 29.483 29.700 0.025 0.000 0.750 295 E HN 0.506 nan 8.360 nan 0.000 0.452 296 Q N -0.109 119.724 119.800 0.056 0.000 2.119 296 Q HA -0.050 4.291 4.340 0.002 0.000 0.201 296 Q C 2.215 178.225 176.000 0.017 0.000 0.972 296 Q CA 0.711 56.534 55.803 0.033 0.000 0.847 296 Q CB -0.075 28.672 28.738 0.015 0.000 0.903 296 Q HN 0.273 nan 8.270 nan 0.000 0.433 297 L N -0.020 121.212 121.223 0.015 0.000 2.046 297 L HA -0.187 4.154 4.340 0.002 0.000 0.208 297 L C 2.106 179.030 176.870 0.089 0.000 1.077 297 L CA 1.361 56.195 54.840 -0.011 0.000 0.747 297 L CB -0.416 41.645 42.059 0.003 0.000 0.896 297 L HN 0.597 nan 8.230 nan 0.000 0.432 298 W N 1.216 122.480 121.300 -0.060 0.000 2.335 298 W HA -0.276 4.385 4.660 0.002 0.000 0.311 298 W C 2.338 178.821 176.519 -0.059 0.000 1.213 298 W CA 1.430 58.742 57.345 -0.054 0.000 1.274 298 W CB -0.013 29.404 29.460 -0.072 0.000 1.148 298 W HN 0.141 nan 8.180 nan 0.000 0.498 299 K N 0.021 120.441 120.400 0.034 0.000 2.147 299 K HA -0.180 4.141 4.320 0.002 0.000 0.205 299 K C 1.798 178.328 176.600 -0.118 0.000 1.049 299 K CA 1.501 57.745 56.287 -0.072 0.000 0.936 299 K CB -0.367 32.132 32.500 -0.002 0.000 0.722 299 K HN 0.256 nan 8.250 nan 0.000 0.446 300 I N 0.617 121.127 120.570 -0.099 0.000 2.315 300 I HA -0.248 3.924 4.170 0.002 0.000 0.248 300 I C 2.070 178.097 176.117 -0.151 0.000 1.117 300 I CA 1.056 62.289 61.300 -0.113 0.000 1.404 300 I CB -0.078 37.854 38.000 -0.113 0.000 1.071 300 I HN 0.061 nan 8.210 nan 0.000 0.419 301 I N 0.452 120.903 120.570 -0.198 0.000 2.252 301 I HA -0.269 3.902 4.170 0.002 0.000 0.245 301 I C 2.284 178.205 176.117 -0.327 0.000 1.102 301 I CA 1.004 62.152 61.300 -0.252 0.000 1.385 301 I CB -0.221 37.630 38.000 -0.248 0.000 1.064 301 I HN 0.114 nan 8.210 nan 0.000 0.414 302 I N 0.122 120.426 120.570 -0.443 0.000 2.185 302 I HA -0.223 3.948 4.170 0.002 0.000 0.246 302 I C 1.109 177.118 176.117 -0.181 0.000 1.088 302 I CA 1.198 62.294 61.300 -0.339 0.000 1.347 302 I CB -1.441 36.372 38.000 -0.312 0.000 1.041 302 I HN 0.218 nan 8.210 nan 0.000 0.415 303 E N 1.549 121.660 120.200 -0.148 0.000 2.415 303 E HA -0.050 4.301 4.350 0.002 0.000 0.262 303 E C 1.463 178.017 176.600 -0.077 0.000 1.038 303 E CA -0.017 56.327 56.400 -0.094 0.000 0.921 303 E CB 0.405 30.058 29.700 -0.078 0.000 0.950 303 E HN 0.421 nan 8.360 nan 0.000 0.438 304 R N 1.607 122.076 120.500 -0.052 0.000 2.189 304 R HA -0.041 4.300 4.340 0.002 0.000 0.218 304 R C 0.464 176.748 176.300 -0.026 0.000 1.074 304 R CA 1.153 57.231 56.100 -0.036 0.000 0.991 304 R CB -0.376 29.909 30.300 -0.025 0.000 0.883 304 R HN 0.449 nan 8.270 nan 0.000 0.457 305 N N 0.681 119.364 118.700 -0.029 0.000 2.699 305 N HA 0.180 4.922 4.740 0.002 0.000 0.317 305 N C -0.294 175.201 175.510 -0.025 0.000 1.661 305 N CA -0.348 52.692 53.050 -0.016 0.000 0.979 305 N CB 1.337 39.818 38.487 -0.010 0.000 1.329 305 N HN -0.059 nan 8.380 nan 0.000 0.497 306 S N 1.577 117.255 115.700 -0.037 0.000 2.359 306 S HA -0.145 4.326 4.470 0.002 0.000 0.224 306 S C 2.025 176.579 174.600 -0.077 0.000 1.035 306 S CA 0.829 58.989 58.200 -0.067 0.000 1.018 306 S CB -0.069 63.087 63.200 -0.072 0.000 0.876 306 S HN 0.521 nan 8.310 nan 0.000 0.448 307 R N 1.315 121.809 120.500 -0.009 0.000 2.073 307 R HA -0.049 4.292 4.340 0.002 0.000 0.234 307 R C 2.299 178.651 176.300 0.087 0.000 1.134 307 R CA 1.236 57.376 56.100 0.067 0.000 0.952 307 R CB -0.722 29.706 30.300 0.213 0.000 0.850 307 R HN 0.562 nan 8.270 nan 0.000 0.433 308 E N 1.051 121.290 120.200 0.065 0.000 2.028 308 E HA -0.110 4.241 4.350 0.002 0.000 0.191 308 E C 2.280 178.898 176.600 0.030 0.000 0.988 308 E CA 0.648 57.086 56.400 0.063 0.000 0.799 308 E CB -0.014 29.710 29.700 0.039 0.000 0.755 308 E HN 0.199 nan 8.360 nan 0.000 0.447 309 L N 0.833 122.051 121.223 -0.009 0.000 2.021 309 L HA -0.284 4.057 4.340 0.002 0.000 0.215 309 L C 2.561 179.408 176.870 -0.039 0.000 1.074 309 L CA 1.329 56.148 54.840 -0.034 0.000 0.760 309 L CB -0.379 41.650 42.059 -0.050 0.000 0.889 309 L HN 0.293 nan 8.230 nan 0.000 0.433 310 I N -1.406 119.129 120.570 -0.058 0.000 2.142 310 I HA -0.292 3.879 4.170 0.002 0.000 0.240 310 I C 2.661 178.836 176.117 0.096 0.000 1.078 310 I CA 1.248 62.532 61.300 -0.026 0.000 1.343 310 I CB -0.265 37.538 38.000 -0.329 0.000 1.046 310 I HN 0.161 nan 8.210 nan 0.000 0.405 311 S N 0.380 116.170 115.700 0.150 0.000 2.382 311 S HA -0.177 4.295 4.470 0.002 0.000 0.228 311 S C 1.957 176.626 174.600 0.116 0.000 1.027 311 S CA 1.332 59.678 58.200 0.242 0.000 0.991 311 S CB -0.111 63.258 63.200 0.282 0.000 0.823 311 S HN 0.335 nan 8.310 nan 0.000 0.469 312 K N 0.476 120.905 120.400 0.049 0.000 2.097 312 K HA -0.072 4.249 4.320 0.002 0.000 0.205 312 K C 2.153 178.718 176.600 -0.059 0.000 1.050 312 K CA 1.176 57.467 56.287 0.006 0.000 0.938 312 K CB -0.089 32.407 32.500 -0.006 0.000 0.718 312 K HN 0.168 nan 8.250 nan 0.000 0.442 313 E N 1.276 121.380 120.200 -0.160 0.000 2.152 313 E HA -0.069 4.282 4.350 0.002 0.000 0.192 313 E C 1.641 177.990 176.600 -0.417 0.000 0.983 313 E CA 0.741 56.905 56.400 -0.395 0.000 0.818 313 E CB -0.035 29.229 29.700 -0.725 0.000 0.758 313 E HN 0.198 nan 8.360 nan 0.000 0.467 314 I N 1.068 121.538 120.570 -0.166 0.000 2.142 314 I HA -0.297 3.875 4.170 0.002 0.000 0.240 314 I C 2.352 178.483 176.117 0.024 0.000 1.078 314 I CA 1.886 63.211 61.300 0.042 0.000 1.343 314 I CB -0.440 37.715 38.000 0.259 0.000 1.046 314 I HN 0.253 nan 8.210 nan 0.000 0.405 315 E N 1.064 121.292 120.200 0.047 0.000 2.110 315 E HA -0.272 4.079 4.350 0.002 0.000 0.193 315 E C 2.333 179.019 176.600 0.143 0.000 0.988 315 E CA 0.841 57.282 56.400 0.068 0.000 0.804 315 E CB -0.466 29.309 29.700 0.125 0.000 0.745 315 E HN 0.325 nan 8.360 nan 0.000 0.458 316 R N 1.021 121.585 120.500 0.107 0.000 2.105 316 R HA -0.141 4.201 4.340 0.002 0.000 0.239 316 R C 2.298 178.649 176.300 0.084 0.000 1.135 316 R CA 1.401 57.569 56.100 0.115 0.000 0.967 316 R CB -0.403 29.885 30.300 -0.020 0.000 0.861 316 R HN 0.412 nan 8.270 nan 0.000 0.442 317 L N 1.238 122.453 121.223 -0.014 0.000 2.156 317 L HA -0.078 4.264 4.340 0.002 0.000 0.208 317 L C 2.200 179.072 176.870 0.004 0.000 1.095 317 L CA 1.575 56.406 54.840 -0.015 0.000 0.770 317 L CB -0.143 41.888 42.059 -0.045 0.000 0.914 317 L HN 0.023 nan 8.230 nan 0.000 0.439 318 K N -1.474 118.904 120.400 -0.037 0.000 2.147 318 K HA -0.165 4.157 4.320 0.002 0.000 0.205 318 K C 1.808 178.292 176.600 -0.192 0.000 1.049 318 K CA 1.833 58.035 56.287 -0.143 0.000 0.936 318 K CB -0.212 32.141 32.500 -0.244 0.000 0.722 318 K HN 0.363 nan 8.250 nan 0.000 0.446 319 Y N -0.275 120.020 120.300 -0.008 0.000 2.286 319 Y HA -0.079 4.472 4.550 0.002 0.000 0.293 319 Y C 2.249 178.144 175.900 -0.008 0.000 1.124 319 Y CA 0.757 58.852 58.100 -0.009 0.000 1.178 319 Y CB -0.366 38.087 38.460 -0.013 0.000 1.010 319 Y HN 0.059 nan 8.280 nan 0.000 0.536 320 A N 0.054 122.949 122.820 0.124 0.000 1.859 320 A HA -0.155 4.166 4.320 0.002 0.000 0.217 320 A C 1.630 179.239 177.584 0.042 0.000 1.198 320 A CA 1.959 54.036 52.037 0.066 0.000 0.629 320 A CB -1.285 17.739 19.000 0.042 0.000 0.830 320 A HN 0.328 nan 8.150 nan 0.000 0.446 321 T N 0.000 114.568 114.554 0.023 0.000 3.816 321 T HA 0.000 4.351 4.350 0.002 0.000 0.228 321 T CA 0.000 62.105 62.100 0.009 0.000 1.349 321 T CB 0.000 68.868 68.868 0.000 0.000 0.612 321 T HN 0.000 nan 8.240 nan 0.000 0.658