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 3hj3_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKNVSIVVAA SVLSSGIGIN GQLPWSISED LKFFSKITNN KCDSNKKNAL DATA SEQUENCE IMGRKTWDSI GRRPLKNRII VVISSSLPQD EADPNVVVFR NLEDSIENLM DATA SEQUENCE NDDSIENIFV CGGESIYRDA LKDNFVDRIY LTRVALEDIE FDTYFPEIPE DATA SEQUENCE TFLPVYMSQT FCTKNISYDF MIFEKQEKXX XXXXXXXRGQ LKSIDDTVDL DATA SEQUENCE LGEIAGIRKM GNRHKFPKEE IYNTPSIRFG REHYEFQYLD LLSRVLENGA DATA SEQUENCE YRENRTGIST YSIFGQMMRF DMRESFPLLT TKKVAIRSIF EELIWFIKGD DATA SEQUENCE TNGNHLIEKK VYIWSGNGSK EYLERIGLGH REENDLGPIY GFQWRHYNGE DATA SEQUENCE YKTMHDDYTG VGVDQLAKLI ETLKNNPKDR RHILTAWNPS ALSQMALPPC DATA SEQUENCE HVLSQYYVTN DNCLSCNLYQ RSCDLGLGSP FNIASYAILT MMLAQVCGYE DATA SEQUENCE PGELAIFIGD AHIYENHLTQ LKEQLSRTPR PFPQLKFKRK VENIEDFKWE DATA SEQUENCE DIELIGYYPY PTIKMDMAV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.585 176.600 -0.025 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 4 K N 1.533 121.914 120.400 -0.032 0.000 2.592 4 K HA 0.442 4.800 4.320 0.062 0.000 0.265 4 K C -1.726 174.836 176.600 -0.064 0.000 1.006 4 K CA -0.536 55.722 56.287 -0.049 0.000 0.907 4 K CB 0.874 33.342 32.500 -0.054 0.000 1.309 4 K HN 0.455 nan 8.250 nan 0.000 0.452 5 N N 1.732 120.382 118.700 -0.083 0.000 2.518 5 N HA 0.262 5.039 4.740 0.062 0.000 0.266 5 N C -1.339 174.080 175.510 -0.150 0.000 1.196 5 N CA -0.103 52.892 53.050 -0.092 0.000 0.947 5 N CB 1.071 39.505 38.487 -0.089 0.000 1.098 5 N HN 0.250 nan 8.380 nan 0.000 0.450 6 V N 2.074 121.938 119.914 -0.084 0.000 2.407 6 V HA 0.418 4.575 4.120 0.062 0.000 0.291 6 V C -0.507 175.587 176.094 -0.000 0.000 1.018 6 V CA -0.604 61.647 62.300 -0.081 0.000 0.842 6 V CB 1.270 33.098 31.823 0.008 0.000 0.996 6 V HN 0.654 nan 8.190 nan 0.000 0.426 7 S N 5.177 120.850 115.700 -0.045 0.000 2.482 7 S HA 0.648 5.155 4.470 0.062 0.000 0.303 7 S C -0.302 174.499 174.600 0.334 0.000 1.091 7 S CA -0.452 57.862 58.200 0.189 0.000 1.057 7 S CB 1.653 65.067 63.200 0.357 0.000 1.031 7 S HN 0.559 nan 8.310 nan 0.000 0.485 8 I N 2.997 123.780 120.570 0.355 0.000 2.474 8 I HA 0.288 4.495 4.170 0.062 0.000 0.287 8 I C -0.742 175.638 176.117 0.439 0.000 1.048 8 I CA -0.324 61.223 61.300 0.411 0.000 1.383 8 I CB 1.048 39.255 38.000 0.344 0.000 1.412 8 I HN 0.248 nan 8.210 nan 0.000 0.531 9 V N 7.476 127.666 119.914 0.460 0.000 2.487 9 V HA 0.571 4.728 4.120 0.062 0.000 0.298 9 V C -0.358 175.946 176.094 0.350 0.000 1.028 9 V CA -0.628 61.909 62.300 0.394 0.000 0.860 9 V CB 1.936 33.914 31.823 0.259 0.000 0.991 9 V HN 0.492 nan 8.190 nan 0.000 0.427 10 V N 3.627 123.637 119.914 0.160 0.000 3.048 10 V HA 0.927 5.084 4.120 0.062 0.000 0.303 10 V C -0.865 175.246 176.094 0.027 0.000 1.214 10 V CA -0.119 62.184 62.300 0.005 0.000 0.984 10 V CB 2.426 33.832 31.823 -0.695 0.000 1.054 10 V HN 1.204 nan 8.190 nan 0.000 0.430 11 A N 4.539 127.436 122.820 0.128 0.000 2.303 11 A HA 1.034 5.391 4.320 0.062 0.000 0.320 11 A C -0.208 177.497 177.584 0.202 0.000 1.192 11 A CA 0.111 52.231 52.037 0.138 0.000 0.821 11 A CB 1.292 20.461 19.000 0.282 0.000 1.188 11 A HN 2.217 nan 8.150 nan 0.000 0.492 12 A N 1.710 124.549 122.820 0.032 0.000 2.539 12 A HA 0.782 5.139 4.320 0.062 0.000 0.296 12 A C 0.115 177.687 177.584 -0.020 0.000 1.073 12 A CA -0.015 52.078 52.037 0.094 0.000 0.700 12 A CB 0.917 19.913 19.000 -0.007 0.000 1.296 12 A HN 1.949 nan 8.150 nan 0.000 0.405 13 S N 0.724 116.426 115.700 0.004 0.000 2.562 13 S HA 0.265 4.773 4.470 0.062 0.000 0.281 13 S C 1.134 175.668 174.600 -0.111 0.000 1.333 13 S CA 0.116 58.288 58.200 -0.046 0.000 1.052 13 S CB 1.238 64.437 63.200 -0.002 0.000 0.884 13 S HN 1.879 nan 8.310 nan 0.000 0.506 14 V N 3.797 123.625 119.914 -0.144 0.000 2.332 14 V HA -0.135 4.022 4.120 0.062 0.000 0.248 14 V C 1.740 177.745 176.094 -0.149 0.000 1.055 14 V CA 1.894 64.109 62.300 -0.140 0.000 1.038 14 V CB -0.768 30.967 31.823 -0.147 0.000 0.651 14 V HN 0.921 nan 8.190 nan 0.000 0.450 15 L N 0.250 121.346 121.223 -0.211 0.000 2.168 15 L HA 0.057 4.434 4.340 0.062 0.000 0.203 15 L C 2.332 179.140 176.870 -0.104 0.000 1.078 15 L CA 1.492 56.226 54.840 -0.176 0.000 0.780 15 L CB -0.355 41.567 42.059 -0.228 0.000 0.939 15 L HN 0.560 nan 8.230 nan 0.000 0.451 16 S N -2.807 112.843 115.700 -0.083 0.000 2.559 16 S HA 0.120 4.627 4.470 0.062 0.000 0.226 16 S C 0.720 175.290 174.600 -0.051 0.000 1.000 16 S CA 0.138 58.307 58.200 -0.051 0.000 0.948 16 S CB 0.648 63.870 63.200 0.038 0.000 0.870 16 S HN 0.243 nan 8.310 nan 0.000 0.497 17 S N 0.728 116.375 115.700 -0.088 0.000 3.698 17 S HA -0.097 4.410 4.470 0.062 0.000 0.338 17 S C 0.652 175.194 174.600 -0.098 0.000 1.089 17 S CA 0.337 58.520 58.200 -0.029 0.000 0.991 17 S CB -2.064 61.190 63.200 0.090 0.000 0.909 17 S HN 1.134 nan 8.310 nan 0.000 0.485 18 G N 0.585 109.006 108.800 -0.632 0.000 2.365 18 G HA2 0.474 4.471 3.960 0.062 0.000 0.249 18 G HA3 0.474 4.471 3.960 0.062 0.000 0.249 18 G C 0.792 175.404 174.900 -0.480 0.000 1.288 18 G CA -0.078 44.237 45.100 -1.309 0.000 0.887 18 G HN 0.946 nan 8.290 nan 0.000 0.524 19 I N 0.156 120.562 120.570 -0.272 0.000 4.526 19 I HA 0.555 4.762 4.170 0.062 0.000 0.330 19 I C 0.599 176.578 176.117 -0.230 0.000 1.323 19 I CA -0.213 61.039 61.300 -0.081 0.000 1.218 19 I CB 0.963 39.014 38.000 0.085 0.000 1.233 19 I HN 0.568 nan 8.210 nan 0.000 0.430 20 G N 1.750 110.432 108.800 -0.198 0.000 2.732 20 G HA2 0.622 4.619 3.960 0.062 0.000 0.296 20 G HA3 0.622 4.619 3.960 0.062 0.000 0.296 20 G C -2.178 172.654 174.900 -0.114 0.000 1.448 20 G CA -0.472 44.517 45.100 -0.186 0.000 0.911 20 G HN 0.122 nan 8.290 nan 0.000 0.528 21 I N 0.612 121.102 120.570 -0.133 0.000 2.610 21 I HA 0.530 4.737 4.170 0.062 0.000 0.289 21 I C -0.026 176.031 176.117 -0.101 0.000 1.163 21 I CA -0.455 60.783 61.300 -0.103 0.000 1.044 21 I CB 1.813 39.738 38.000 -0.125 0.000 1.251 21 I HN 0.591 nan 8.210 nan 0.000 0.424 22 N N 5.483 124.139 118.700 -0.074 0.000 2.721 22 N HA -0.198 4.579 4.740 0.062 0.000 0.249 22 N C 0.883 176.354 175.510 -0.065 0.000 1.072 22 N CA 1.473 54.486 53.050 -0.061 0.000 0.710 22 N CB -1.206 37.245 38.487 -0.060 0.000 0.993 22 N HN 1.470 nan 8.380 nan 0.000 0.547 23 G N -1.303 107.456 108.800 -0.068 0.000 2.143 23 G HA2 -0.305 3.692 3.960 0.062 0.000 0.249 23 G HA3 -0.305 3.692 3.960 0.062 0.000 0.249 23 G C -0.094 174.756 174.900 -0.084 0.000 0.981 23 G CA 0.788 45.850 45.100 -0.064 0.000 0.665 23 G HN 0.578 nan 8.290 nan 0.000 0.528 24 Q N -1.512 118.221 119.800 -0.111 0.000 2.693 24 Q HA 0.689 5.066 4.340 0.062 0.000 0.306 24 Q C -0.050 175.823 176.000 -0.212 0.000 0.969 24 Q CA -1.100 54.618 55.803 -0.142 0.000 0.757 24 Q CB 1.476 30.133 28.738 -0.134 0.000 1.494 24 Q HN 0.212 nan 8.270 nan 0.000 0.459 25 L N 1.644 122.697 121.223 -0.283 0.000 2.418 25 L HA 0.258 4.635 4.340 0.062 0.000 0.265 25 L C -1.750 174.769 176.870 -0.585 0.000 1.143 25 L CA -1.464 53.061 54.840 -0.525 0.000 0.809 25 L CB 0.377 42.097 42.059 -0.565 0.000 1.124 25 L HN 0.474 nan 8.230 nan 0.000 0.456 26 P HA 0.060 nan 4.420 nan 0.000 0.257 26 P C -1.277 175.895 177.300 -0.214 0.000 1.281 26 P CA 0.187 63.014 63.100 -0.455 0.000 0.826 26 P CB 0.058 31.602 31.700 -0.260 0.000 1.237 27 W N -3.154 118.156 121.300 0.017 0.000 2.959 27 W HA 0.673 5.369 4.660 0.059 0.000 0.358 27 W C -1.418 175.089 176.519 -0.021 0.000 1.228 27 W CA -1.326 56.018 57.345 -0.001 0.000 1.183 27 W CB 0.096 29.559 29.460 0.005 0.000 1.467 27 W HN -0.371 nan 8.180 nan 0.000 0.578 28 S N 1.405 117.314 115.700 0.349 0.000 2.664 28 S HA 0.647 5.155 4.470 0.062 0.000 0.262 28 S C -1.478 173.215 174.600 0.156 0.000 1.229 28 S CA -0.452 57.877 58.200 0.214 0.000 1.151 28 S CB -0.532 62.726 63.200 0.097 0.000 1.054 28 S HN 0.454 nan 8.310 nan 0.000 0.483 29 I N 4.529 125.179 120.570 0.134 0.000 2.495 29 I HA 0.217 4.424 4.170 0.062 0.000 0.277 29 I C 1.232 177.327 176.117 -0.037 0.000 1.045 29 I CA -0.502 60.766 61.300 -0.053 0.000 1.135 29 I CB 1.794 39.578 38.000 -0.360 0.000 1.241 29 I HN 0.682 nan 8.210 nan 0.000 0.469 30 S N 2.355 118.063 115.700 0.014 0.000 2.447 30 S HA -0.120 4.387 4.470 0.062 0.000 0.233 30 S C 1.421 176.059 174.600 0.063 0.000 1.006 30 S CA 0.785 59.010 58.200 0.042 0.000 0.957 30 S CB -0.057 63.170 63.200 0.046 0.000 0.773 30 S HN 0.615 nan 8.310 nan 0.000 0.507 31 E N 1.798 122.038 120.200 0.066 0.000 2.118 31 E HA -0.115 4.272 4.350 0.062 0.000 0.195 31 E C 1.663 178.386 176.600 0.206 0.000 0.992 31 E CA 1.374 57.853 56.400 0.132 0.000 0.804 31 E CB -0.472 29.362 29.700 0.223 0.000 0.741 31 E HN 0.699 nan 8.360 nan 0.000 0.458 32 D N -0.279 120.199 120.400 0.130 0.000 2.117 32 D HA -0.106 4.572 4.640 0.062 0.000 0.197 32 D C 1.654 178.138 176.300 0.307 0.000 0.987 32 D CA 0.852 55.008 54.000 0.259 0.000 0.829 32 D CB 0.020 40.836 40.800 0.026 0.000 0.961 32 D HN 0.123 nan 8.370 nan 0.000 0.460 33 L N -0.151 121.178 121.223 0.177 0.000 2.141 33 L HA -0.074 4.303 4.340 0.062 0.000 0.209 33 L C 2.472 179.455 176.870 0.188 0.000 1.094 33 L CA 0.861 55.794 54.840 0.154 0.000 0.763 33 L CB -0.303 41.791 42.059 0.058 0.000 0.908 33 L HN 0.001 nan 8.230 nan 0.000 0.437 34 K N -0.331 120.161 120.400 0.154 0.000 2.057 34 K HA -0.205 4.152 4.320 0.062 0.000 0.207 34 K C 2.056 178.722 176.600 0.110 0.000 1.049 34 K CA 1.571 57.925 56.287 0.111 0.000 0.931 34 K CB -0.248 32.298 32.500 0.077 0.000 0.714 34 K HN 0.078 nan 8.250 nan 0.000 0.440 35 F N 1.186 121.145 119.950 0.014 0.000 2.051 35 F HA -0.250 4.311 4.527 0.057 0.000 0.296 35 F C 2.002 177.768 175.800 -0.058 0.000 1.122 35 F CA 1.322 59.270 58.000 -0.086 0.000 1.201 35 F CB -0.702 38.234 39.000 -0.107 0.000 0.978 35 F HN -0.012 nan 8.300 nan 0.000 0.472 36 F N 0.647 120.527 119.950 -0.116 0.000 2.063 36 F HA -0.342 4.220 4.527 0.059 0.000 0.298 36 F C 2.819 178.406 175.800 -0.356 0.000 1.105 36 F CA 2.379 60.227 58.000 -0.254 0.000 1.215 36 F CB -1.288 37.695 39.000 -0.027 0.000 0.972 36 F HN 0.132 nan 8.300 nan 0.000 0.483 37 S N -0.238 115.481 115.700 0.031 0.000 2.368 37 S HA -0.184 4.323 4.470 0.062 0.000 0.225 37 S C 2.153 176.580 174.600 -0.288 0.000 1.030 37 S CA 1.353 59.511 58.200 -0.071 0.000 0.999 37 S CB -0.335 62.898 63.200 0.055 0.000 0.844 37 S HN 0.323 nan 8.310 nan 0.000 0.459 38 K N 0.765 120.977 120.400 -0.313 0.000 2.057 38 K HA 0.064 4.422 4.320 0.062 0.000 0.206 38 K C 2.000 178.302 176.600 -0.497 0.000 1.050 38 K CA 0.902 56.990 56.287 -0.331 0.000 0.935 38 K CB -0.862 31.486 32.500 -0.253 0.000 0.715 38 K HN 0.414 nan 8.250 nan 0.000 0.439 39 I N 1.481 121.571 120.570 -0.800 0.000 2.315 39 I HA -0.217 3.990 4.170 0.062 0.000 0.248 39 I C 2.144 177.662 176.117 -0.998 0.000 1.117 39 I CA 1.485 62.219 61.300 -0.944 0.000 1.404 39 I CB -0.255 36.889 38.000 -1.426 0.000 1.071 39 I HN 0.296 nan 8.210 nan 0.000 0.419 40 T N -3.631 110.229 114.554 -1.158 0.000 3.081 40 T HA 0.058 4.445 4.350 0.062 0.000 0.255 40 T C 1.503 175.836 174.700 -0.612 0.000 1.113 40 T CA 1.017 62.307 62.100 -1.349 0.000 1.082 40 T CB -0.470 67.570 68.868 -1.380 0.000 0.939 40 T HN 0.267 nan 8.240 nan 0.000 0.506 41 N N 0.966 119.426 118.700 -0.399 0.000 2.432 41 N HA 0.163 4.940 4.740 0.062 0.000 0.174 41 N C 0.328 175.765 175.510 -0.121 0.000 1.037 41 N CA -0.166 52.768 53.050 -0.194 0.000 0.892 41 N CB -0.133 38.263 38.487 -0.151 0.000 1.049 41 N HN 0.254 nan 8.380 nan 0.000 0.442 42 N N 1.934 120.544 118.700 -0.150 0.000 2.236 42 N HA -0.102 4.675 4.740 0.062 0.000 0.274 42 N C -1.165 174.341 175.510 -0.006 0.000 1.339 42 N CA 0.790 53.791 53.050 -0.082 0.000 0.845 42 N CB 0.047 38.466 38.487 -0.113 0.000 1.091 42 N HN 0.234 nan 8.380 nan 0.000 0.489 43 K N 0.780 121.178 120.400 -0.004 0.000 2.625 43 K HA 0.367 4.724 4.320 0.062 0.000 0.284 43 K C -0.223 176.378 176.600 0.002 0.000 0.984 43 K CA -0.966 55.328 56.287 0.013 0.000 0.865 43 K CB -0.115 32.398 32.500 0.021 0.000 1.468 43 K HN 0.308 nan 8.250 nan 0.000 0.407 44 C N -0.666 118.636 119.300 0.003 0.000 2.576 44 C HA 0.052 4.549 4.460 0.062 0.000 0.281 44 C C 0.803 175.792 174.990 -0.002 0.000 1.292 44 C CA 0.528 59.545 59.018 -0.002 0.000 1.697 44 C CB -0.796 26.942 27.740 -0.002 0.000 2.109 44 C HN 0.885 nan 8.230 nan 0.000 0.497 45 D N 1.751 122.151 120.400 -0.000 0.000 2.352 45 D HA 0.117 4.794 4.640 0.062 0.000 0.245 45 D C 0.919 177.219 176.300 0.000 0.000 1.224 45 D CA 0.263 54.263 54.000 -0.001 0.000 0.879 45 D CB 0.855 41.655 40.800 -0.001 0.000 1.057 45 D HN 0.382 nan 8.370 nan 0.000 0.491 46 S N 3.282 118.981 115.700 -0.001 0.000 2.584 46 S HA -0.084 4.423 4.470 0.062 0.000 0.240 46 S C 1.253 175.853 174.600 0.001 0.000 0.975 46 S CA 0.172 58.372 58.200 -0.001 0.000 0.949 46 S CB 0.100 63.298 63.200 -0.002 0.000 0.761 46 S HN 0.512 nan 8.310 nan 0.000 0.536 47 N N 0.649 119.349 118.700 0.001 0.000 2.205 47 N HA 0.193 4.970 4.740 0.062 0.000 0.201 47 N C -0.082 175.430 175.510 0.003 0.000 1.128 47 N CA 0.274 53.325 53.050 0.002 0.000 0.867 47 N CB 0.572 39.059 38.487 0.001 0.000 0.996 47 N HN 0.486 nan 8.380 nan 0.000 0.503 48 K N 0.236 120.639 120.400 0.004 0.000 2.313 48 K HA 0.493 4.850 4.320 0.062 0.000 0.235 48 K C -0.263 176.344 176.600 0.011 0.000 1.035 48 K CA -0.527 55.763 56.287 0.006 0.000 0.868 48 K CB 2.022 34.524 32.500 0.004 0.000 1.232 48 K HN -0.239 nan 8.250 nan 0.000 0.459 49 K N 0.635 121.044 120.400 0.015 0.000 2.444 49 K HA 0.377 4.734 4.320 0.062 0.000 0.252 49 K C -0.968 175.656 176.600 0.039 0.000 0.993 49 K CA -1.074 55.228 56.287 0.024 0.000 0.847 49 K CB 1.519 34.033 32.500 0.023 0.000 1.340 49 K HN 0.431 nan 8.250 nan 0.000 0.446 50 N N 0.388 119.127 118.700 0.064 0.000 2.508 50 N HA 0.410 5.188 4.740 0.062 0.000 0.285 50 N C -1.104 174.471 175.510 0.110 0.000 1.144 50 N CA -0.355 52.768 53.050 0.122 0.000 0.978 50 N CB 1.681 40.312 38.487 0.241 0.000 1.180 50 N HN 0.601 nan 8.380 nan 0.000 0.484 51 A N 1.817 124.709 122.820 0.120 0.000 2.303 51 A HA 0.624 4.981 4.320 0.062 0.000 0.320 51 A C -0.502 177.180 177.584 0.164 0.000 1.192 51 A CA -0.702 51.392 52.037 0.095 0.000 0.821 51 A CB 0.411 19.432 19.000 0.035 0.000 1.188 51 A HN 0.573 nan 8.150 nan 0.000 0.492 52 L N 3.418 124.728 121.223 0.144 0.000 2.282 52 L HA 0.522 4.899 4.340 0.062 0.000 0.288 52 L C -0.601 176.337 176.870 0.113 0.000 1.033 52 L CA -0.322 54.626 54.840 0.180 0.000 0.807 52 L CB 1.058 43.230 42.059 0.188 0.000 1.209 52 L HN 0.552 nan 8.230 nan 0.000 0.423 53 I N 4.956 125.592 120.570 0.109 0.000 2.392 53 I HA 0.490 4.697 4.170 0.062 0.000 0.295 53 I C 0.057 176.205 176.117 0.051 0.000 0.985 53 I CA -0.324 61.002 61.300 0.045 0.000 1.221 53 I CB 1.624 39.630 38.000 0.010 0.000 1.366 53 I HN 0.678 nan 8.210 nan 0.000 0.467 54 M N 3.901 123.510 119.600 0.016 0.000 2.470 54 M HA 0.634 5.151 4.480 0.062 0.000 0.285 54 M C -0.357 175.946 176.300 0.005 0.000 1.213 54 M CA -0.797 54.512 55.300 0.016 0.000 0.901 54 M CB 1.672 34.319 32.600 0.078 0.000 1.718 54 M HN 0.479 nan 8.290 nan 0.000 0.469 55 G N 1.078 109.877 108.800 -0.002 0.000 2.491 55 G HA2 0.177 4.174 3.960 0.062 0.000 0.238 55 G HA3 0.177 4.174 3.960 0.062 0.000 0.238 55 G C 0.501 175.453 174.900 0.086 0.000 1.277 55 G CA -0.382 44.731 45.100 0.023 0.000 0.851 55 G HN 1.016 nan 8.290 nan 0.000 0.573 56 R N 1.092 121.650 120.500 0.095 0.000 2.119 56 R HA -0.170 4.207 4.340 0.062 0.000 0.246 56 R C 2.183 178.598 176.300 0.191 0.000 1.146 56 R CA 2.016 58.222 56.100 0.176 0.000 0.962 56 R CB -0.215 30.164 30.300 0.132 0.000 0.863 56 R HN 0.633 nan 8.270 nan 0.000 0.442 57 K N -0.952 119.511 120.400 0.104 0.000 2.097 57 K HA -0.052 4.305 4.320 0.062 0.000 0.205 57 K C 2.055 178.691 176.600 0.059 0.000 1.050 57 K CA 1.764 58.089 56.287 0.063 0.000 0.938 57 K CB -0.012 32.507 32.500 0.031 0.000 0.718 57 K HN 0.233 nan 8.250 nan 0.000 0.442 58 T N 0.714 115.314 114.554 0.078 0.000 2.746 58 T HA -0.190 4.197 4.350 0.062 0.000 0.267 58 T C 1.204 175.993 174.700 0.147 0.000 1.039 58 T CA 0.985 63.130 62.100 0.076 0.000 1.142 58 T CB -0.270 68.635 68.868 0.061 0.000 0.866 58 T HN 0.487 nan 8.240 nan 0.000 0.444 59 W N 2.306 123.595 121.300 -0.018 0.000 2.338 59 W HA -0.200 4.497 4.660 0.061 0.000 0.304 59 W C 1.318 177.826 176.519 -0.018 0.000 1.212 59 W CA 1.187 58.526 57.345 -0.011 0.000 1.264 59 W CB -0.152 29.310 29.460 0.002 0.000 1.142 59 W HN 0.250 nan 8.180 nan 0.000 0.512 60 D N 0.246 120.625 120.400 -0.036 0.000 2.123 60 D HA -0.176 4.501 4.640 0.062 0.000 0.196 60 D C 2.322 178.525 176.300 -0.161 0.000 0.992 60 D CA 1.854 55.752 54.000 -0.170 0.000 0.833 60 D CB -0.804 39.952 40.800 -0.072 0.000 0.954 60 D HN 0.025 nan 8.370 nan 0.000 0.455 61 S N 0.362 116.011 115.700 -0.085 0.000 2.402 61 S HA -0.145 4.363 4.470 0.062 0.000 0.233 61 S C 1.858 176.390 174.600 -0.114 0.000 1.030 61 S CA 0.826 58.974 58.200 -0.088 0.000 1.003 61 S CB -0.252 62.913 63.200 -0.058 0.000 0.813 61 S HN 0.497 nan 8.310 nan 0.000 0.477 62 I N -2.796 117.695 120.570 -0.132 0.000 3.904 62 I HA 0.479 4.686 4.170 0.062 0.000 0.333 62 I C 1.074 177.064 176.117 -0.212 0.000 1.361 62 I CA 0.335 61.555 61.300 -0.132 0.000 1.116 62 I CB -0.245 37.718 38.000 -0.060 0.000 1.028 62 I HN 0.277 nan 8.210 nan 0.000 0.398 63 G N 2.453 111.085 108.800 -0.279 0.000 2.159 63 G HA2 -0.319 3.679 3.960 0.062 0.000 0.256 63 G HA3 -0.319 3.679 3.960 0.062 0.000 0.256 63 G C 0.548 175.147 174.900 -0.503 0.000 0.977 63 G CA 0.062 44.977 45.100 -0.310 0.000 0.652 63 G HN 0.545 nan 8.290 nan 0.000 0.531 64 R N -1.323 118.613 120.500 -0.940 0.000 3.422 64 R HA -0.177 4.200 4.340 0.062 0.000 0.267 64 R C 0.300 176.092 176.300 -0.847 0.000 1.074 64 R CA 1.536 56.621 56.100 -1.692 0.000 0.718 64 R CB -1.439 28.194 30.300 -1.113 0.000 1.157 64 R HN 0.720 nan 8.270 nan 0.000 0.440 65 R N 0.243 120.468 120.500 -0.458 0.000 2.670 65 R HA 0.472 4.849 4.340 0.062 0.000 0.289 65 R C -2.354 174.046 176.300 0.166 0.000 0.965 65 R CA -2.097 53.965 56.100 -0.065 0.000 0.899 65 R CB 1.536 31.794 30.300 -0.070 0.000 1.173 65 R HN -0.126 nan 8.270 nan 0.000 0.456 66 P HA 0.212 nan 4.420 nan 0.000 0.276 66 P C -0.643 176.754 177.300 0.162 0.000 1.252 66 P CA -0.533 62.715 63.100 0.247 0.000 0.802 66 P CB 0.667 32.470 31.700 0.172 0.000 1.035 67 L N 1.083 122.398 121.223 0.154 0.000 2.275 67 L HA 0.321 4.698 4.340 0.062 0.000 0.288 67 L C 0.996 177.914 176.870 0.080 0.000 1.046 67 L CA -0.818 54.094 54.840 0.119 0.000 0.805 67 L CB 0.574 42.725 42.059 0.152 0.000 1.193 67 L HN 0.344 nan 8.230 nan 0.000 0.426 68 K N 3.676 124.112 120.400 0.060 0.000 2.530 68 K HA -0.123 4.234 4.320 0.062 0.000 0.280 68 K C 0.351 176.968 176.600 0.029 0.000 1.004 68 K CA 0.566 56.876 56.287 0.039 0.000 1.071 68 K CB 0.122 32.638 32.500 0.028 0.000 0.876 68 K HN 0.695 nan 8.250 nan 0.000 0.487 69 N N 1.087 119.801 118.700 0.024 0.000 2.936 69 N HA -0.186 4.591 4.740 0.062 0.000 0.236 69 N C -0.803 174.716 175.510 0.014 0.000 0.930 69 N CA 1.292 54.349 53.050 0.012 0.000 0.966 69 N CB -0.788 37.698 38.487 -0.001 0.000 1.090 69 N HN 0.586 nan 8.380 nan 0.000 0.592 70 R N -0.201 120.316 120.500 0.027 0.000 2.888 70 R HA 0.714 5.091 4.340 0.062 0.000 0.264 70 R C -0.282 176.044 176.300 0.043 0.000 1.045 70 R CA -0.698 55.422 56.100 0.034 0.000 0.962 70 R CB 1.647 31.965 30.300 0.030 0.000 1.210 70 R HN -0.026 nan 8.270 nan 0.000 0.479 71 I N 2.396 122.993 120.570 0.045 0.000 2.382 71 I HA 0.334 4.541 4.170 0.062 0.000 0.286 71 I C -0.342 175.790 176.117 0.026 0.000 1.002 71 I CA -0.540 60.779 61.300 0.032 0.000 1.135 71 I CB 1.377 39.393 38.000 0.027 0.000 1.288 71 I HN 0.362 nan 8.210 nan 0.000 0.448 72 I N 6.795 127.363 120.570 -0.004 0.000 2.441 72 I HA 0.178 4.386 4.170 0.062 0.000 0.287 72 I C -0.229 175.811 176.117 -0.128 0.000 1.049 72 I CA -0.396 60.871 61.300 -0.055 0.000 1.381 72 I CB 1.289 39.222 38.000 -0.112 0.000 1.409 72 I HN 0.209 nan 8.210 nan 0.000 0.523 73 V N 7.598 127.459 119.914 -0.088 0.000 2.350 73 V HA 0.272 4.429 4.120 0.062 0.000 0.285 73 V C -0.018 176.010 176.094 -0.110 0.000 1.014 73 V CA -0.668 61.594 62.300 -0.064 0.000 0.831 73 V CB 1.611 33.443 31.823 0.015 0.000 1.000 73 V HN 0.374 nan 8.190 nan 0.000 0.433 74 V N 6.433 126.229 119.914 -0.196 0.000 2.383 74 V HA 0.421 4.578 4.120 0.062 0.000 0.275 74 V C -0.094 175.967 176.094 -0.055 0.000 1.036 74 V CA -0.457 61.713 62.300 -0.218 0.000 0.889 74 V CB 1.571 33.095 31.823 -0.499 0.000 0.985 74 V HN 0.650 nan 8.190 nan 0.000 0.459 75 I N 5.024 125.587 120.570 -0.010 0.000 2.291 75 I HA 0.437 4.645 4.170 0.062 0.000 0.292 75 I C 0.393 176.529 176.117 0.031 0.000 1.064 75 I CA 0.988 62.309 61.300 0.035 0.000 1.269 75 I CB 1.161 39.178 38.000 0.029 0.000 1.418 75 I HN 0.680 nan 8.210 nan 0.000 0.485 76 S N 3.064 118.785 115.700 0.035 0.000 2.564 76 S HA 0.448 4.955 4.470 0.062 0.000 0.274 76 S C 0.897 175.517 174.600 0.034 0.000 1.124 76 S CA -0.034 58.188 58.200 0.036 0.000 0.869 76 S CB 1.355 64.579 63.200 0.039 0.000 1.105 76 S HN 0.574 nan 8.310 nan 0.000 0.472 77 S N 1.943 117.663 115.700 0.033 0.000 2.436 77 S HA 0.012 4.519 4.470 0.062 0.000 0.228 77 S C 1.341 175.953 174.600 0.019 0.000 1.014 77 S CA 1.154 59.370 58.200 0.027 0.000 0.950 77 S CB -0.387 62.829 63.200 0.027 0.000 0.784 77 S HN 0.956 nan 8.310 nan 0.000 0.504 78 S N 0.156 115.870 115.700 0.022 0.000 2.727 78 S HA 0.402 4.909 4.470 0.062 0.000 0.249 78 S C 0.430 175.042 174.600 0.021 0.000 1.079 78 S CA -0.576 57.636 58.200 0.020 0.000 0.912 78 S CB -0.610 62.605 63.200 0.026 0.000 0.861 78 S HN 0.346 nan 8.310 nan 0.000 0.484 79 L N 3.147 124.388 121.223 0.030 0.000 2.529 79 L HA 0.226 4.603 4.340 0.062 0.000 0.287 79 L C -2.462 174.411 176.870 0.006 0.000 1.241 79 L CA -1.251 53.610 54.840 0.035 0.000 0.857 79 L CB 0.142 42.233 42.059 0.053 0.000 1.113 79 L HN 0.114 nan 8.230 nan 0.000 0.504 80 P HA 0.137 nan 4.420 nan 0.000 0.278 80 P C -1.186 176.091 177.300 -0.039 0.000 1.238 80 P CA -0.444 62.649 63.100 -0.012 0.000 0.794 80 P CB 0.633 32.334 31.700 0.002 0.000 0.955 81 Q N 1.550 121.312 119.800 -0.063 0.000 3.027 81 Q HA 0.188 4.565 4.340 0.062 0.000 0.260 81 Q C -0.921 175.035 176.000 -0.073 0.000 1.379 81 Q CA 0.310 56.054 55.803 -0.099 0.000 1.038 81 Q CB -0.566 28.091 28.738 -0.135 0.000 1.578 81 Q HN 0.266 nan 8.270 nan 0.000 0.571 82 D N 1.152 121.522 120.400 -0.050 0.000 2.303 82 D HA -0.013 4.664 4.640 0.062 0.000 0.236 82 D C 0.797 177.080 176.300 -0.029 0.000 1.068 82 D CA -0.270 53.713 54.000 -0.030 0.000 0.830 82 D CB 1.244 42.039 40.800 -0.009 0.000 1.109 82 D HN 0.399 nan 8.370 nan 0.000 0.496 83 E N 1.815 121.997 120.200 -0.030 0.000 2.492 83 E HA -0.227 4.160 4.350 0.062 0.000 0.204 83 E C 1.224 177.818 176.600 -0.009 0.000 1.073 83 E CA 0.402 56.787 56.400 -0.024 0.000 0.887 83 E CB -0.075 29.611 29.700 -0.023 0.000 0.813 83 E HN 0.400 nan 8.360 nan 0.000 0.562 84 A N 1.959 124.779 122.820 -0.000 0.000 1.859 84 A HA -0.212 4.145 4.320 0.062 0.000 0.218 84 A C 1.397 178.992 177.584 0.018 0.000 1.209 84 A CA 1.727 53.772 52.037 0.012 0.000 0.639 84 A CB -0.394 18.621 19.000 0.024 0.000 0.835 84 A HN 0.283 nan 8.150 nan 0.000 0.450 85 D N -0.706 119.708 120.400 0.024 0.000 2.313 85 D HA 0.315 4.992 4.640 0.062 0.000 0.239 85 D C -1.708 174.597 176.300 0.009 0.000 1.142 85 D CA -1.617 52.401 54.000 0.031 0.000 0.847 85 D CB 1.357 42.193 40.800 0.061 0.000 1.082 85 D HN 0.152 nan 8.370 nan 0.000 0.480 86 P HA 0.016 nan 4.420 nan 0.000 0.236 86 P C 0.297 177.600 177.300 0.005 0.000 1.177 86 P CA 0.295 63.397 63.100 0.003 0.000 0.773 86 P CB 0.643 32.347 31.700 0.007 0.000 0.878 87 N N -0.089 118.619 118.700 0.015 0.000 2.268 87 N HA 0.116 4.893 4.740 0.062 0.000 0.204 87 N C -0.211 175.295 175.510 -0.006 0.000 1.124 87 N CA 0.205 53.266 53.050 0.018 0.000 0.838 87 N CB 1.153 39.664 38.487 0.040 0.000 0.994 87 N HN 0.062 nan 8.380 nan 0.000 0.489 88 V N 0.815 120.705 119.914 -0.039 0.000 2.655 88 V HA 0.313 4.470 4.120 0.062 0.000 0.301 88 V C -0.771 175.242 176.094 -0.135 0.000 1.082 88 V CA -0.981 61.235 62.300 -0.140 0.000 0.899 88 V CB 2.645 34.337 31.823 -0.218 0.000 1.014 88 V HN -0.165 nan 8.190 nan 0.000 0.429 89 V N 6.200 126.032 119.914 -0.137 0.000 2.656 89 V HA 0.766 4.923 4.120 0.062 0.000 0.307 89 V C -0.753 175.263 176.094 -0.130 0.000 1.051 89 V CA -0.303 61.926 62.300 -0.119 0.000 0.893 89 V CB 2.314 34.107 31.823 -0.050 0.000 0.999 89 V HN 0.623 nan 8.190 nan 0.000 0.426 90 V N 7.091 126.892 119.914 -0.188 0.000 2.539 90 V HA 0.593 4.750 4.120 0.062 0.000 0.292 90 V C -0.530 175.427 176.094 -0.228 0.000 1.045 90 V CA -0.239 61.971 62.300 -0.149 0.000 0.945 90 V CB 1.479 33.221 31.823 -0.134 0.000 0.993 90 V HN 0.789 nan 8.190 nan 0.000 0.464 91 F N 3.178 123.080 119.950 -0.080 0.000 2.576 91 F HA 0.554 5.118 4.527 0.061 0.000 0.313 91 F C 1.084 176.860 175.800 -0.040 0.000 1.078 91 F CA -0.835 57.131 58.000 -0.056 0.000 0.921 91 F CB 2.222 41.186 39.000 -0.061 0.000 1.232 91 F HN 0.277 nan 8.300 nan 0.000 0.459 92 R N 1.458 122.056 120.500 0.163 0.000 2.307 92 R HA 0.083 4.460 4.340 0.062 0.000 0.199 92 R C -0.375 175.985 176.300 0.101 0.000 1.000 92 R CA 0.324 56.480 56.100 0.094 0.000 1.023 92 R CB -0.822 29.512 30.300 0.057 0.000 0.908 92 R HN 0.721 nan 8.270 nan 0.000 0.473 93 N N -1.063 117.716 118.700 0.133 0.000 2.636 93 N HA -0.053 4.724 4.740 0.062 0.000 0.261 93 N C 0.252 175.778 175.510 0.027 0.000 1.195 93 N CA -0.499 52.598 53.050 0.078 0.000 0.902 93 N CB 0.862 39.392 38.487 0.071 0.000 1.627 93 N HN -0.150 nan 8.380 nan 0.000 0.491 94 L N 1.539 122.772 121.223 0.016 0.000 2.013 94 L HA -0.056 4.321 4.340 0.062 0.000 0.212 94 L C 2.276 179.045 176.870 -0.169 0.000 1.073 94 L CA 2.238 57.051 54.840 -0.046 0.000 0.753 94 L CB -0.729 41.364 42.059 0.058 0.000 0.890 94 L HN 0.902 nan 8.230 nan 0.000 0.432 95 E N -0.728 119.430 120.200 -0.070 0.000 2.097 95 E HA -0.297 4.091 4.350 0.062 0.000 0.196 95 E C 1.728 178.171 176.600 -0.260 0.000 1.000 95 E CA 1.898 58.188 56.400 -0.184 0.000 0.804 95 E CB -0.094 29.662 29.700 0.094 0.000 0.740 95 E HN 0.640 nan 8.360 nan 0.000 0.454 96 D N -0.391 119.910 120.400 -0.164 0.000 2.117 96 D HA -0.149 4.528 4.640 0.062 0.000 0.198 96 D C 2.208 178.196 176.300 -0.520 0.000 0.982 96 D CA 1.648 55.544 54.000 -0.173 0.000 0.828 96 D CB -0.094 40.745 40.800 0.065 0.000 0.967 96 D HN 0.216 nan 8.370 nan 0.000 0.464 97 S N 0.653 115.856 115.700 -0.827 0.000 2.348 97 S HA -0.130 4.377 4.470 0.062 0.000 0.221 97 S C 1.117 175.287 174.600 -0.715 0.000 1.033 97 S CA 0.346 57.751 58.200 -1.324 0.000 1.010 97 S CB -0.588 62.083 63.200 -0.882 0.000 0.891 97 S HN 0.136 nan 8.310 nan 0.000 0.442 98 I N 3.453 123.704 120.570 -0.532 0.000 2.872 98 I HA 0.088 4.295 4.170 0.062 0.000 0.287 98 I C 1.202 177.093 176.117 -0.376 0.000 1.197 98 I CA 1.725 62.745 61.300 -0.467 0.000 1.390 98 I CB -0.981 36.596 38.000 -0.706 0.000 1.400 98 I HN 0.864 nan 8.210 nan 0.000 0.544 99 E N 3.965 124.005 120.200 -0.267 0.000 3.393 99 E HA -0.199 4.188 4.350 0.062 0.000 0.170 99 E C 0.551 177.060 176.600 -0.151 0.000 0.577 99 E CA 0.533 56.814 56.400 -0.198 0.000 2.836 99 E CB -1.044 28.514 29.700 -0.237 0.000 1.541 99 E HN 0.414 nan 8.360 nan 0.000 0.753 100 N N 1.353 119.938 118.700 -0.193 0.000 2.314 100 N HA -0.163 4.614 4.740 0.062 0.000 0.191 100 N C 1.637 177.091 175.510 -0.094 0.000 1.007 100 N CA 1.787 54.763 53.050 -0.122 0.000 0.883 100 N CB -0.163 38.244 38.487 -0.132 0.000 0.969 100 N HN 0.434 nan 8.380 nan 0.000 0.441 101 L N -0.328 120.830 121.223 -0.109 0.000 2.131 101 L HA -0.051 4.326 4.340 0.062 0.000 0.206 101 L C 1.933 178.769 176.870 -0.057 0.000 1.087 101 L CA 0.970 55.759 54.840 -0.084 0.000 0.767 101 L CB 0.002 42.006 42.059 -0.092 0.000 0.917 101 L HN 0.138 nan 8.230 nan 0.000 0.441 102 M N -1.944 117.626 119.600 -0.052 0.000 2.925 102 M HA 0.091 4.608 4.480 0.062 0.000 0.249 102 M C 0.837 177.124 176.300 -0.022 0.000 1.439 102 M CA 0.114 55.395 55.300 -0.032 0.000 1.217 102 M CB -0.585 31.998 32.600 -0.027 0.000 1.245 102 M HN 0.126 nan 8.290 nan 0.000 0.552 103 N N 1.735 120.423 118.700 -0.021 0.000 2.239 103 N HA -0.144 4.633 4.740 0.062 0.000 0.225 103 N C -0.783 174.722 175.510 -0.008 0.000 1.283 103 N CA 0.170 53.217 53.050 -0.005 0.000 0.868 103 N CB 0.011 38.506 38.487 0.012 0.000 1.098 103 N HN 0.248 nan 8.380 nan 0.000 0.436 104 D N 0.019 120.421 120.400 0.003 0.000 2.980 104 D HA -0.186 4.491 4.640 0.062 0.000 0.218 104 D C -0.021 176.275 176.300 -0.007 0.000 1.225 104 D CA 0.743 54.744 54.000 0.002 0.000 0.804 104 D CB -0.644 40.159 40.800 0.006 0.000 0.906 104 D HN 0.650 nan 8.370 nan 0.000 0.396 105 D N 0.384 120.780 120.400 -0.006 0.000 2.254 105 D HA -0.197 4.480 4.640 0.062 0.000 0.201 105 D C 1.939 178.235 176.300 -0.005 0.000 0.998 105 D CA 1.859 55.855 54.000 -0.008 0.000 0.885 105 D CB 0.063 40.859 40.800 -0.006 0.000 0.915 105 D HN 0.482 nan 8.370 nan 0.000 0.460 106 S N -0.976 114.723 115.700 -0.002 0.000 2.469 106 S HA -0.125 4.382 4.470 0.062 0.000 0.238 106 S C 0.822 175.423 174.600 0.002 0.000 0.998 106 S CA 0.122 58.323 58.200 0.001 0.000 0.957 106 S CB -0.147 63.056 63.200 0.005 0.000 0.764 106 S HN 0.150 nan 8.310 nan 0.000 0.514 107 I N 2.021 122.589 120.570 -0.004 0.000 2.312 107 I HA 0.328 4.535 4.170 0.062 0.000 0.291 107 I C 1.164 177.272 176.117 -0.015 0.000 1.031 107 I CA -0.397 60.899 61.300 -0.006 0.000 1.293 107 I CB 1.269 39.260 38.000 -0.015 0.000 1.403 107 I HN 0.196 nan 8.210 nan 0.000 0.484 108 E N 5.096 125.292 120.200 -0.007 0.000 2.024 108 E HA 0.035 4.422 4.350 0.062 0.000 0.190 108 E C 0.100 176.676 176.600 -0.040 0.000 0.974 108 E CA 0.762 57.154 56.400 -0.014 0.000 0.810 108 E CB 0.375 30.077 29.700 0.003 0.000 0.775 108 E HN 0.604 nan 8.360 nan 0.000 0.453 109 N N 0.005 118.679 118.700 -0.044 0.000 2.328 109 N HA 0.376 5.154 4.740 0.062 0.000 0.299 109 N C -0.902 174.457 175.510 -0.251 0.000 1.179 109 N CA -0.445 52.502 53.050 -0.171 0.000 0.793 109 N CB 2.090 40.455 38.487 -0.204 0.000 1.366 109 N HN 0.049 nan 8.380 nan 0.000 0.493 110 I N 1.146 121.446 120.570 -0.450 0.000 2.465 110 I HA 0.419 4.627 4.170 0.062 0.000 0.291 110 I C -1.138 174.602 176.117 -0.627 0.000 1.014 110 I CA -0.616 60.471 61.300 -0.354 0.000 1.093 110 I CB 1.089 38.973 38.000 -0.193 0.000 1.267 110 I HN 0.277 nan 8.210 nan 0.000 0.431 111 F N 5.082 125.043 119.950 0.019 0.000 2.493 111 F HA 0.444 5.010 4.527 0.066 0.000 0.329 111 F C -0.060 175.794 175.800 0.090 0.000 1.126 111 F CA -0.981 57.051 58.000 0.053 0.000 0.937 111 F CB 1.786 40.770 39.000 -0.026 0.000 1.146 111 F HN -0.027 nan 8.300 nan 0.000 0.442 112 V N 2.919 123.018 119.914 0.309 0.000 2.368 112 V HA 0.051 4.209 4.120 0.062 0.000 0.266 112 V C 0.139 176.452 176.094 0.364 0.000 1.045 112 V CA -0.090 62.372 62.300 0.270 0.000 0.899 112 V CB 0.783 32.782 31.823 0.294 0.000 1.006 112 V HN 1.088 nan 8.190 nan 0.000 0.470 113 C N 3.775 123.225 119.300 0.250 0.000 2.912 113 C HA 0.610 5.107 4.460 0.062 0.000 0.274 113 C C 1.462 176.545 174.990 0.156 0.000 1.248 113 C CA 0.408 59.628 59.018 0.335 0.000 1.694 113 C CB -1.140 26.820 27.740 0.367 0.000 2.024 113 C HN 1.229 nan 8.230 nan 0.000 0.605 114 G N -0.177 108.472 108.800 -0.252 0.000 2.408 114 G HA2 0.407 4.404 3.960 0.062 0.000 0.204 114 G HA3 0.407 4.404 3.960 0.062 0.000 0.204 114 G C -0.014 174.618 174.900 -0.447 0.000 1.186 114 G CA -0.224 44.265 45.100 -1.018 0.000 1.139 114 G HN 1.739 nan 8.290 nan 0.000 0.563 115 G N -0.798 107.845 108.800 -0.262 0.000 2.981 115 G HA2 0.271 4.268 3.960 0.062 0.000 0.686 115 G HA3 0.271 4.268 3.960 0.062 0.000 0.686 115 G C 0.566 175.391 174.900 -0.125 0.000 1.068 115 G CA 1.084 46.104 45.100 -0.132 0.000 0.806 115 G HN 1.826 nan 8.290 nan 0.000 0.568 116 E N 1.171 121.432 120.200 0.103 0.000 2.070 116 E HA -0.240 4.147 4.350 0.062 0.000 0.197 116 E C 2.710 179.383 176.600 0.122 0.000 1.004 116 E CA 2.445 58.977 56.400 0.219 0.000 0.805 116 E CB -0.166 29.636 29.700 0.169 0.000 0.744 116 E HN 1.119 nan 8.360 nan 0.000 0.451 117 S N 0.096 115.827 115.700 0.052 0.000 2.399 117 S HA -0.130 4.378 4.470 0.062 0.000 0.231 117 S C 1.929 176.544 174.600 0.026 0.000 1.022 117 S CA 1.046 59.269 58.200 0.039 0.000 0.983 117 S CB -0.257 62.962 63.200 0.031 0.000 0.803 117 S HN 0.302 nan 8.310 nan 0.000 0.480 118 I N 0.376 120.923 120.570 -0.038 0.000 2.500 118 I HA 0.048 4.256 4.170 0.062 0.000 0.252 118 I C 2.056 178.188 176.117 0.025 0.000 1.142 118 I CA 0.573 61.847 61.300 -0.043 0.000 1.451 118 I CB -1.757 36.168 38.000 -0.126 0.000 1.093 118 I HN 0.239 nan 8.210 nan 0.000 0.430 119 Y N 1.062 121.425 120.300 0.106 0.000 2.220 119 Y HA -0.049 4.537 4.550 0.061 0.000 0.291 119 Y C 2.871 178.771 175.900 0.001 0.000 1.129 119 Y CA 1.010 59.167 58.100 0.096 0.000 1.161 119 Y CB -0.742 37.788 38.460 0.116 0.000 0.997 119 Y HN 0.049 nan 8.280 nan 0.000 0.522 120 R N 0.128 120.717 120.500 0.148 0.000 2.096 120 R HA -0.156 4.221 4.340 0.062 0.000 0.235 120 R C 1.670 177.993 176.300 0.037 0.000 1.127 120 R CA 1.683 57.808 56.100 0.041 0.000 0.968 120 R CB -0.170 30.148 30.300 0.029 0.000 0.861 120 R HN 0.234 nan 8.270 nan 0.000 0.440 121 D N -0.091 120.349 120.400 0.067 0.000 2.097 121 D HA -0.096 4.581 4.640 0.062 0.000 0.197 121 D C 1.706 178.054 176.300 0.080 0.000 0.984 121 D CA 1.521 55.561 54.000 0.066 0.000 0.826 121 D CB -0.253 40.608 40.800 0.102 0.000 0.973 121 D HN 0.285 nan 8.370 nan 0.000 0.460 122 A N 0.574 123.498 122.820 0.173 0.000 1.883 122 A HA -0.170 4.188 4.320 0.062 0.000 0.217 122 A C 2.081 179.732 177.584 0.113 0.000 1.186 122 A CA 1.100 53.295 52.037 0.264 0.000 0.624 122 A CB -0.677 18.507 19.000 0.307 0.000 0.822 122 A HN 0.170 nan 8.150 nan 0.000 0.444 123 L N -0.158 121.118 121.223 0.088 0.000 2.027 123 L HA -0.113 4.264 4.340 0.062 0.000 0.206 123 L C 2.402 179.254 176.870 -0.030 0.000 1.074 123 L CA 2.349 57.218 54.840 0.048 0.000 0.745 123 L CB -1.096 40.954 42.059 -0.016 0.000 0.898 123 L HN 0.540 nan 8.230 nan 0.000 0.433 124 K N -0.440 119.922 120.400 -0.063 0.000 2.063 124 K HA -0.175 4.183 4.320 0.062 0.000 0.208 124 K C 0.829 177.320 176.600 -0.181 0.000 1.048 124 K CA 1.618 57.849 56.287 -0.093 0.000 0.928 124 K CB 0.039 32.496 32.500 -0.071 0.000 0.713 124 K HN 0.268 nan 8.250 nan 0.000 0.442 125 D N 0.511 120.709 120.400 -0.337 0.000 2.319 125 D HA -0.035 4.643 4.640 0.062 0.000 0.230 125 D C -0.458 175.380 176.300 -0.770 0.000 1.094 125 D CA 0.181 53.788 54.000 -0.656 0.000 0.856 125 D CB -0.502 39.625 40.800 -1.122 0.000 0.915 125 D HN 0.333 nan 8.370 nan 0.000 0.517 126 N N -0.073 118.408 118.700 -0.364 0.000 2.705 126 N HA -0.236 4.542 4.740 0.062 0.000 0.255 126 N C 0.077 175.534 175.510 -0.089 0.000 1.008 126 N CA -0.080 52.870 53.050 -0.166 0.000 0.742 126 N CB -1.112 37.301 38.487 -0.123 0.000 0.906 126 N HN 0.228 nan 8.380 nan 0.000 0.541 127 F N -0.966 119.025 119.950 0.068 0.000 2.754 127 F HA 0.164 4.728 4.527 0.061 0.000 0.297 127 F C 1.204 177.045 175.800 0.068 0.000 1.122 127 F CA -0.292 57.737 58.000 0.049 0.000 1.400 127 F CB 0.731 39.754 39.000 0.038 0.000 1.117 127 F HN 0.133 nan 8.300 nan 0.000 0.587 128 V N -0.122 119.965 119.914 0.289 0.000 2.604 128 V HA 0.273 4.430 4.120 0.062 0.000 0.305 128 V C -0.221 176.060 176.094 0.313 0.000 1.043 128 V CA -0.523 61.952 62.300 0.292 0.000 0.888 128 V CB 1.765 33.794 31.823 0.343 0.000 0.995 128 V HN 0.086 nan 8.190 nan 0.000 0.429 129 D N 4.827 125.373 120.400 0.243 0.000 2.323 129 D HA 0.150 4.828 4.640 0.062 0.000 0.218 129 D C 0.667 177.165 176.300 0.330 0.000 0.973 129 D CA 0.279 54.383 54.000 0.174 0.000 0.890 129 D CB 0.799 41.650 40.800 0.085 0.000 1.011 129 D HN 0.479 nan 8.370 nan 0.000 0.499 130 R N 0.396 121.103 120.500 0.345 0.000 2.771 130 R HA 0.597 4.974 4.340 0.062 0.000 0.274 130 R C -1.629 174.795 176.300 0.205 0.000 0.987 130 R CA -0.532 55.746 56.100 0.296 0.000 0.908 130 R CB 2.073 32.423 30.300 0.082 0.000 1.213 130 R HN -0.132 nan 8.270 nan 0.000 0.468 131 I N 3.493 124.131 120.570 0.113 0.000 2.439 131 I HA 0.277 4.485 4.170 0.062 0.000 0.285 131 I C -1.190 174.979 176.117 0.086 0.000 1.021 131 I CA -0.781 60.561 61.300 0.070 0.000 1.091 131 I CB 1.686 39.623 38.000 -0.105 0.000 1.242 131 I HN 0.541 nan 8.210 nan 0.000 0.439 132 Y N 6.627 127.086 120.300 0.264 0.000 2.383 132 Y HA 0.425 5.013 4.550 0.063 0.000 0.344 132 Y C -0.055 176.007 175.900 0.271 0.000 0.986 132 Y CA -0.306 58.004 58.100 0.351 0.000 1.175 132 Y CB 0.983 39.690 38.460 0.411 0.000 1.152 132 Y HN 0.360 nan 8.280 nan 0.000 0.511 133 L N 3.872 125.323 121.223 0.380 0.000 2.356 133 L HA 0.534 4.911 4.340 0.062 0.000 0.277 133 L C -0.842 176.115 176.870 0.145 0.000 0.996 133 L CA -0.394 54.540 54.840 0.156 0.000 0.822 133 L CB 1.702 43.840 42.059 0.131 0.000 1.256 133 L HN 0.535 nan 8.230 nan 0.000 0.413 134 T N 5.037 119.610 114.554 0.031 0.000 2.743 134 T HA 0.440 4.827 4.350 0.062 0.000 0.292 134 T C -0.127 174.446 174.700 -0.211 0.000 0.972 134 T CA -0.457 61.527 62.100 -0.194 0.000 0.967 134 T CB 0.591 69.312 68.868 -0.245 0.000 0.926 134 T HN 0.503 nan 8.240 nan 0.000 0.459 135 R N 2.359 122.730 120.500 -0.215 0.000 2.229 135 R HA 0.524 4.901 4.340 0.062 0.000 0.328 135 R C -0.764 175.399 176.300 -0.227 0.000 1.009 135 R CA -0.671 55.324 56.100 -0.176 0.000 0.864 135 R CB 1.011 31.252 30.300 -0.098 0.000 1.085 135 R HN 0.343 nan 8.270 nan 0.000 0.453 136 V N 2.458 122.182 119.914 -0.317 0.000 2.394 136 V HA 0.309 4.466 4.120 0.062 0.000 0.282 136 V C 0.494 176.473 176.094 -0.192 0.000 1.031 136 V CA -0.662 61.390 62.300 -0.413 0.000 0.881 136 V CB 1.523 32.704 31.823 -1.070 0.000 0.982 136 V HN 0.892 nan 8.190 nan 0.000 0.451 137 A N 7.737 130.525 122.820 -0.054 0.000 3.157 137 A HA 0.655 5.012 4.320 0.062 0.000 0.276 137 A C -0.111 177.600 177.584 0.213 0.000 1.524 137 A CA -0.225 51.868 52.037 0.094 0.000 1.236 137 A CB -0.541 18.569 19.000 0.183 0.000 1.173 137 A HN 0.891 nan 8.150 nan 0.000 0.595 138 L N -2.321 118.991 121.223 0.149 0.000 2.476 138 L HA 0.780 5.157 4.340 0.062 0.000 0.269 138 L C -0.935 176.056 176.870 0.200 0.000 0.965 138 L CA -0.760 54.236 54.840 0.259 0.000 0.845 138 L CB 1.706 43.904 42.059 0.232 0.000 1.259 138 L HN 0.107 nan 8.230 nan 0.000 0.403 139 E N 1.202 121.490 120.200 0.147 0.000 2.469 139 E HA 0.338 4.725 4.350 0.062 0.000 0.246 139 E C -0.724 175.981 176.600 0.175 0.000 0.969 139 E CA -0.529 55.958 56.400 0.145 0.000 0.881 139 E CB 0.957 30.610 29.700 -0.077 0.000 1.320 139 E HN 0.763 nan 8.360 nan 0.000 0.421 140 D N -0.022 120.454 120.400 0.127 0.000 2.775 140 D HA -0.150 4.527 4.640 0.062 0.000 0.235 140 D C -0.172 176.117 176.300 -0.018 0.000 1.120 140 D CA 0.923 54.967 54.000 0.074 0.000 0.708 140 D CB -1.621 39.246 40.800 0.111 0.000 1.084 140 D HN 0.383 nan 8.370 nan 0.000 0.434 141 I N -4.127 116.348 120.570 -0.158 0.000 3.279 141 I HA 0.508 4.715 4.170 0.062 0.000 0.315 141 I C -0.094 175.710 176.117 -0.522 0.000 1.187 141 I CA -1.127 59.998 61.300 -0.291 0.000 0.953 141 I CB 2.151 39.968 38.000 -0.305 0.000 1.279 141 I HN -0.291 nan 8.210 nan 0.000 0.465 142 E N 1.378 121.315 120.200 -0.439 0.000 2.259 142 E HA 0.459 4.846 4.350 0.062 0.000 0.281 142 E C -1.896 174.400 176.600 -0.506 0.000 1.027 142 E CA -0.379 55.814 56.400 -0.346 0.000 0.838 142 E CB 1.109 30.710 29.700 -0.166 0.000 1.066 142 E HN 0.391 nan 8.360 nan 0.000 0.401 143 F N 1.546 121.480 119.950 -0.027 0.000 2.565 143 F HA 0.176 4.738 4.527 0.059 0.000 0.313 143 F C 0.610 176.303 175.800 -0.178 0.000 1.091 143 F CA -0.910 57.004 58.000 -0.143 0.000 0.915 143 F CB 1.612 40.513 39.000 -0.166 0.000 1.208 143 F HN 0.391 nan 8.300 nan 0.000 0.453 144 D N -1.651 118.707 120.400 -0.070 0.000 2.520 144 D HA 0.164 4.841 4.640 0.062 0.000 0.223 144 D C -0.259 175.880 176.300 -0.268 0.000 1.186 144 D CA 0.078 54.022 54.000 -0.094 0.000 0.821 144 D CB 0.270 41.061 40.800 -0.015 0.000 1.072 144 D HN 0.301 nan 8.370 nan 0.000 0.518 145 T N -0.089 114.133 114.554 -0.552 0.000 2.893 145 T HA 0.550 4.938 4.350 0.062 0.000 0.293 145 T C -1.318 172.903 174.700 -0.798 0.000 1.027 145 T CA -0.494 61.331 62.100 -0.459 0.000 0.988 145 T CB 1.493 70.262 68.868 -0.165 0.000 1.043 145 T HN -0.051 nan 8.240 nan 0.000 0.461 146 Y N 0.367 120.697 120.300 0.051 0.000 2.545 146 Y HA 0.603 5.190 4.550 0.063 0.000 0.348 146 Y C -0.476 175.488 175.900 0.107 0.000 1.002 146 Y CA -1.623 56.491 58.100 0.024 0.000 1.039 146 Y CB 1.358 39.803 38.460 -0.025 0.000 1.271 146 Y HN 0.712 nan 8.280 nan 0.000 0.467 147 F N 4.558 124.562 119.950 0.089 0.000 2.438 147 F HA 0.483 5.049 4.527 0.065 0.000 0.356 147 F C -2.181 173.609 175.800 -0.017 0.000 1.099 147 F CA -2.121 55.858 58.000 -0.034 0.000 1.185 147 F CB 0.754 39.648 39.000 -0.177 0.000 1.115 147 F HN 0.278 nan 8.300 nan 0.000 0.526 148 P HA -0.067 nan 4.420 nan 0.000 0.270 148 P C -0.961 176.060 177.300 -0.465 0.000 1.221 148 P CA 0.016 62.833 63.100 -0.471 0.000 0.788 148 P CB 0.432 31.849 31.700 -0.471 0.000 0.904 149 E N 1.157 121.202 120.200 -0.259 0.000 2.414 149 E HA 0.042 4.429 4.350 0.062 0.000 0.263 149 E C 0.332 176.786 176.600 -0.242 0.000 1.000 149 E CA 0.261 56.546 56.400 -0.192 0.000 0.914 149 E CB 0.048 29.677 29.700 -0.118 0.000 0.948 149 E HN 0.300 nan 8.360 nan 0.000 0.444 150 I N 5.067 125.506 120.570 -0.219 0.000 2.556 150 I HA 0.043 4.250 4.170 0.062 0.000 0.284 150 I C -1.724 174.335 176.117 -0.097 0.000 1.114 150 I CA -1.594 59.549 61.300 -0.261 0.000 1.418 150 I CB 0.060 37.817 38.000 -0.404 0.000 1.394 150 I HN 0.128 nan 8.210 nan 0.000 0.552 151 P HA 0.105 nan 4.420 nan 0.000 0.272 151 P C 0.287 177.690 177.300 0.172 0.000 1.223 151 P CA -0.303 62.862 63.100 0.109 0.000 0.784 151 P CB 0.583 32.399 31.700 0.194 0.000 0.923 152 E N -0.069 120.193 120.200 0.104 0.000 2.333 152 E HA -0.130 4.258 4.350 0.062 0.000 0.198 152 E C 1.238 177.895 176.600 0.096 0.000 1.007 152 E CA 1.336 57.794 56.400 0.096 0.000 0.845 152 E CB -0.378 29.355 29.700 0.054 0.000 0.766 152 E HN 0.623 nan 8.360 nan 0.000 0.507 153 T N -1.377 113.223 114.554 0.076 0.000 3.163 153 T HA -0.041 4.346 4.350 0.062 0.000 0.260 153 T C 0.348 174.975 174.700 -0.121 0.000 1.156 153 T CA 0.239 62.312 62.100 -0.044 0.000 1.072 153 T CB -0.224 68.562 68.868 -0.136 0.000 0.937 153 T HN -0.113 nan 8.240 nan 0.000 0.528 154 F N 0.592 120.584 119.950 0.069 0.000 2.450 154 F HA 0.699 5.264 4.527 0.063 0.000 0.332 154 F C -0.055 175.866 175.800 0.202 0.000 1.093 154 F CA -1.426 56.653 58.000 0.132 0.000 1.003 154 F CB 1.583 40.653 39.000 0.116 0.000 1.151 154 F HN -0.068 nan 8.300 nan 0.000 0.474 155 L N 4.270 125.746 121.223 0.423 0.000 2.354 155 L HA 0.559 4.936 4.340 0.062 0.000 0.264 155 L C -2.477 174.578 176.870 0.309 0.000 1.008 155 L CA -2.203 52.840 54.840 0.338 0.000 0.819 155 L CB 2.659 44.816 42.059 0.164 0.000 1.339 155 L HN 0.326 nan 8.230 nan 0.000 0.420 156 P HA 0.067 nan 4.420 nan 0.000 0.276 156 P C 0.021 177.210 177.300 -0.186 0.000 1.230 156 P CA -0.093 62.729 63.100 -0.462 0.000 0.776 156 P CB 1.623 33.003 31.700 -0.533 0.000 0.888 157 V N 0.239 120.059 119.914 -0.157 0.000 3.382 157 V HA 0.437 4.594 4.120 0.062 0.000 0.296 157 V C -0.578 175.568 176.094 0.087 0.000 1.529 157 V CA -0.038 62.257 62.300 -0.007 0.000 1.048 157 V CB -0.678 31.183 31.823 0.062 0.000 0.878 157 V HN 0.480 nan 8.190 nan 0.000 0.442 158 Y N 0.338 120.567 120.300 -0.118 0.000 2.474 158 Y HA 0.704 5.290 4.550 0.059 0.000 0.326 158 Y C -1.432 174.448 175.900 -0.034 0.000 1.160 158 Y CA -1.168 56.906 58.100 -0.043 0.000 1.056 158 Y CB 2.037 40.510 38.460 0.022 0.000 1.330 158 Y HN 0.200 nan 8.280 nan 0.000 0.447 159 M N 6.476 125.559 119.600 -0.862 0.000 2.183 159 M HA 0.449 4.966 4.480 0.062 0.000 0.277 159 M C -1.018 174.833 176.300 -0.748 0.000 0.995 159 M CA -0.505 54.445 55.300 -0.583 0.000 0.969 159 M CB 1.396 33.939 32.600 -0.094 0.000 1.659 159 M HN 0.828 nan 8.290 nan 0.000 0.462 160 S N 3.492 118.840 115.700 -0.587 0.000 2.617 160 S HA 0.292 4.800 4.470 0.062 0.000 0.259 160 S C -0.072 174.404 174.600 -0.207 0.000 1.301 160 S CA -0.569 57.506 58.200 -0.208 0.000 0.984 160 S CB 0.616 63.992 63.200 0.293 0.000 0.954 160 S HN 0.813 nan 8.310 nan 0.000 0.572 161 Q N -0.037 119.647 119.800 -0.193 0.000 2.524 161 Q HA 0.249 4.626 4.340 0.062 0.000 0.246 161 Q C -0.664 175.006 176.000 -0.550 0.000 1.063 161 Q CA -0.307 55.316 55.803 -0.301 0.000 0.945 161 Q CB -0.195 28.464 28.738 -0.131 0.000 1.292 161 Q HN 0.614 nan 8.270 nan 0.000 0.518 162 T N 2.102 116.344 114.554 -0.519 0.000 2.907 162 T HA 0.361 4.748 4.350 0.062 0.000 0.298 162 T C -0.653 173.647 174.700 -0.666 0.000 1.017 162 T CA -0.152 61.657 62.100 -0.485 0.000 1.118 162 T CB 0.067 68.783 68.868 -0.253 0.000 0.948 162 T HN 0.368 nan 8.240 nan 0.000 0.531 163 F N 0.453 120.133 119.950 -0.450 0.000 2.585 163 F HA 0.674 5.237 4.527 0.061 0.000 0.350 163 F C 0.478 175.937 175.800 -0.569 0.000 1.074 163 F CA -0.965 56.713 58.000 -0.536 0.000 1.032 163 F CB 1.172 39.751 39.000 -0.702 0.000 1.330 163 F HN 0.492 nan 8.300 nan 0.000 0.495 164 C N 0.476 119.733 119.300 -0.072 0.000 2.535 164 C HA 0.812 5.309 4.460 0.062 0.000 0.319 164 C C -1.048 174.091 174.990 0.248 0.000 1.171 164 C CA -0.059 59.002 59.018 0.072 0.000 1.394 164 C CB 0.693 28.470 27.740 0.061 0.000 1.990 164 C HN 0.803 nan 8.230 nan 0.000 0.466 165 T N 4.288 119.041 114.554 0.331 0.000 3.011 165 T HA 0.388 4.776 4.350 0.062 0.000 0.303 165 T C -0.511 174.281 174.700 0.153 0.000 0.997 165 T CA -0.468 61.782 62.100 0.250 0.000 1.007 165 T CB 1.203 70.230 68.868 0.265 0.000 1.017 165 T HN 0.788 nan 8.240 nan 0.000 0.443 166 K N 2.949 123.413 120.400 0.107 0.000 3.177 166 K HA -0.268 4.090 4.320 0.062 0.000 0.266 166 K C 0.411 177.054 176.600 0.071 0.000 0.937 166 K CA 0.950 57.282 56.287 0.076 0.000 0.702 166 K CB -1.646 30.895 32.500 0.069 0.000 1.365 166 K HN 0.900 nan 8.250 nan 0.000 0.466 167 N N -1.750 116.992 118.700 0.070 0.000 2.828 167 N HA -0.225 4.552 4.740 0.062 0.000 0.248 167 N C -0.538 175.018 175.510 0.077 0.000 1.044 167 N CA 1.166 54.248 53.050 0.053 0.000 0.851 167 N CB -0.782 37.718 38.487 0.022 0.000 1.136 167 N HN 0.411 nan 8.380 nan 0.000 0.572 168 I N 0.711 121.350 120.570 0.116 0.000 2.336 168 I HA 0.225 4.432 4.170 0.062 0.000 0.292 168 I C 0.328 176.564 176.117 0.197 0.000 0.991 168 I CA -0.384 60.997 61.300 0.134 0.000 1.227 168 I CB 1.574 39.635 38.000 0.101 0.000 1.366 168 I HN -0.038 nan 8.210 nan 0.000 0.466 169 S N 5.611 121.398 115.700 0.146 0.000 2.565 169 S HA 0.535 5.042 4.470 0.062 0.000 0.276 169 S C -0.699 173.980 174.600 0.132 0.000 1.326 169 S CA -0.243 58.015 58.200 0.096 0.000 1.045 169 S CB 0.567 63.818 63.200 0.085 0.000 0.918 169 S HN 0.563 nan 8.310 nan 0.000 0.505 170 Y N -0.424 119.834 120.300 -0.070 0.000 2.871 170 Y HA 0.771 5.344 4.550 0.040 0.000 0.331 170 Y C -1.654 174.144 175.900 -0.169 0.000 1.378 170 Y CA -1.346 56.637 58.100 -0.195 0.000 1.079 170 Y CB 1.100 39.371 38.460 -0.316 0.000 1.441 170 Y HN 0.499 nan 8.280 nan 0.000 0.446 171 D N -0.132 120.126 120.400 -0.238 0.000 2.474 171 D HA 0.423 5.100 4.640 0.062 0.000 0.199 171 D C -2.286 173.766 176.300 -0.412 0.000 1.151 171 D CA -0.337 53.511 54.000 -0.253 0.000 0.785 171 D CB 0.996 41.678 40.800 -0.197 0.000 2.567 171 D HN 0.526 nan 8.370 nan 0.000 0.491 172 F N 3.361 123.326 119.950 0.026 0.000 2.482 172 F HA 0.646 5.203 4.527 0.050 0.000 0.331 172 F C 0.342 176.183 175.800 0.068 0.000 1.115 172 F CA -0.756 57.238 58.000 -0.011 0.000 0.955 172 F CB 1.535 40.433 39.000 -0.171 0.000 1.136 172 F HN 0.175 nan 8.300 nan 0.000 0.452 173 M N 4.607 124.373 119.600 0.278 0.000 2.593 173 M HA 0.770 5.287 4.480 0.062 0.000 0.290 173 M C -1.574 174.890 176.300 0.274 0.000 1.244 173 M CA -0.923 54.498 55.300 0.203 0.000 0.857 173 M CB 3.144 35.717 32.600 -0.045 0.000 1.738 173 M HN 0.491 nan 8.290 nan 0.000 0.461 174 I N -0.399 120.266 120.570 0.159 0.000 2.509 174 I HA 0.677 4.884 4.170 0.062 0.000 0.293 174 I C -1.829 174.221 176.117 -0.112 0.000 1.020 174 I CA -0.619 60.720 61.300 0.065 0.000 1.088 174 I CB 1.646 39.636 38.000 -0.015 0.000 1.267 174 I HN 0.624 nan 8.210 nan 0.000 0.430 175 F N 2.442 122.426 119.950 0.057 0.000 2.495 175 F HA 0.570 5.134 4.527 0.060 0.000 0.327 175 F C 0.179 176.137 175.800 0.264 0.000 1.103 175 F CA -0.640 57.455 58.000 0.158 0.000 0.949 175 F CB 1.949 41.036 39.000 0.144 0.000 1.142 175 F HN 0.522 nan 8.300 nan 0.000 0.457 176 E N 1.282 121.751 120.200 0.447 0.000 2.212 176 E HA 0.308 4.695 4.350 0.062 0.000 0.268 176 E C -1.051 175.644 176.600 0.159 0.000 0.902 176 E CA -1.066 55.511 56.400 0.294 0.000 0.779 176 E CB 1.535 31.316 29.700 0.135 0.000 1.172 176 E HN 0.423 nan 8.360 nan 0.000 0.409 177 K N 3.034 123.332 120.400 -0.170 0.000 2.315 177 K HA 0.063 4.420 4.320 0.062 0.000 0.291 177 K C -0.807 175.653 176.600 -0.234 0.000 1.074 177 K CA 0.067 55.987 56.287 -0.611 0.000 0.936 177 K CB 0.264 32.310 32.500 -0.758 0.000 1.049 177 K HN 0.367 nan 8.250 nan 0.000 0.471 178 Q N 4.727 124.433 119.800 -0.156 0.000 2.394 178 Q HA 0.053 4.430 4.340 0.062 0.000 0.259 178 Q C -0.053 175.904 176.000 -0.072 0.000 1.021 178 Q CA -0.637 55.126 55.803 -0.068 0.000 0.805 178 Q CB 1.530 30.263 28.738 -0.007 0.000 1.226 178 Q HN 0.722 nan 8.270 nan 0.000 0.476 179 E N 3.604 123.762 120.200 -0.070 0.000 3.522 179 E HA 0.146 4.533 4.350 0.062 0.000 0.375 179 E C 0.279 176.860 176.600 -0.031 0.000 0.507 179 E CA -0.230 56.137 56.400 -0.056 0.000 1.936 179 E CB -0.153 29.508 29.700 -0.065 0.000 2.246 179 E HN 0.339 nan 8.360 nan 0.000 0.492 191 G N 0.517 109.309 108.800 -0.013 0.000 2.132 191 G HA2 -0.217 3.781 3.960 0.062 0.000 0.234 191 G HA3 -0.217 3.781 3.960 0.062 0.000 0.234 191 G C 0.771 175.668 174.900 -0.006 0.000 0.989 191 G CA 0.554 45.654 45.100 -0.001 0.000 0.676 191 G HN 0.745 nan 8.290 nan 0.000 0.522 192 Q N -0.790 119.001 119.800 -0.014 0.000 2.204 192 Q HA 0.333 4.710 4.340 0.062 0.000 0.198 192 Q C 1.703 177.685 176.000 -0.031 0.000 0.946 192 Q CA 1.717 57.503 55.803 -0.029 0.000 0.859 192 Q CB 0.121 28.844 28.738 -0.026 0.000 0.946 192 Q HN 1.093 nan 8.270 nan 0.000 0.474 193 L N -4.616 116.593 121.223 -0.024 0.000 2.510 193 L HA 0.499 4.876 4.340 0.062 0.000 0.252 193 L C 0.914 177.774 176.870 -0.018 0.000 1.091 193 L CA -0.892 53.935 54.840 -0.021 0.000 0.888 193 L CB 1.314 43.360 42.059 -0.021 0.000 1.507 193 L HN -0.339 nan 8.230 nan 0.000 0.407 194 K N 0.886 121.277 120.400 -0.016 0.000 2.015 194 K HA -0.228 4.129 4.320 0.062 0.000 0.220 194 K C 2.063 178.654 176.600 -0.014 0.000 1.055 194 K CA 3.202 59.481 56.287 -0.014 0.000 0.951 194 K CB -0.429 32.063 32.500 -0.012 0.000 0.725 194 K HN 0.862 nan 8.250 nan 0.000 0.449 195 S N 0.483 116.175 115.700 -0.013 0.000 2.389 195 S HA -0.237 4.271 4.470 0.062 0.000 0.231 195 S C 1.986 176.578 174.600 -0.013 0.000 1.052 195 S CA 1.934 60.127 58.200 -0.012 0.000 1.053 195 S CB -0.851 62.342 63.200 -0.012 0.000 0.886 195 S HN 0.408 nan 8.310 nan 0.000 0.456 196 I N 2.069 122.630 120.570 -0.014 0.000 2.406 196 I HA -0.084 4.123 4.170 0.062 0.000 0.249 196 I C 1.986 178.093 176.117 -0.016 0.000 1.122 196 I CA 1.318 62.609 61.300 -0.015 0.000 1.431 196 I CB -0.440 37.550 38.000 -0.016 0.000 1.087 196 I HN 0.336 nan 8.210 nan 0.000 0.424 197 D N 0.844 121.233 120.400 -0.019 0.000 2.194 197 D HA -0.124 4.553 4.640 0.062 0.000 0.204 197 D C 1.426 177.716 176.300 -0.018 0.000 0.964 197 D CA 0.933 54.920 54.000 -0.022 0.000 0.846 197 D CB -0.125 40.658 40.800 -0.027 0.000 0.962 197 D HN 0.294 nan 8.370 nan 0.000 0.490 198 D N 0.831 121.222 120.400 -0.015 0.000 2.097 198 D HA -0.099 4.578 4.640 0.062 0.000 0.195 198 D C 2.062 178.357 176.300 -0.009 0.000 0.989 198 D CA 1.172 55.165 54.000 -0.012 0.000 0.827 198 D CB -0.456 40.338 40.800 -0.010 0.000 0.966 198 D HN 0.082 nan 8.370 nan 0.000 0.456 199 T N 0.391 114.939 114.554 -0.009 0.000 2.746 199 T HA -0.079 4.308 4.350 0.062 0.000 0.267 199 T C 2.209 176.905 174.700 -0.006 0.000 1.039 199 T CA 0.807 62.902 62.100 -0.007 0.000 1.142 199 T CB -0.281 68.582 68.868 -0.007 0.000 0.866 199 T HN -0.030 nan 8.240 nan 0.000 0.444 200 V N 1.991 121.900 119.914 -0.008 0.000 2.427 200 V HA -0.142 4.015 4.120 0.062 0.000 0.248 200 V C 2.317 178.408 176.094 -0.004 0.000 1.051 200 V CA 1.504 63.800 62.300 -0.006 0.000 1.048 200 V CB -0.557 31.260 31.823 -0.010 0.000 0.666 200 V HN 0.408 nan 8.190 nan 0.000 0.456 201 D N 0.318 120.714 120.400 -0.007 0.000 2.078 201 D HA -0.120 4.557 4.640 0.062 0.000 0.193 201 D C 2.102 178.401 176.300 -0.002 0.000 0.990 201 D CA 1.071 55.068 54.000 -0.005 0.000 0.827 201 D CB -0.293 40.502 40.800 -0.009 0.000 0.975 201 D HN 0.204 nan 8.370 nan 0.000 0.451 202 L N 0.680 121.901 121.223 -0.003 0.000 2.043 202 L HA -0.177 4.200 4.340 0.062 0.000 0.212 202 L C 2.369 179.239 176.870 0.000 0.000 1.075 202 L CA 1.062 55.901 54.840 -0.002 0.000 0.752 202 L CB -1.156 40.901 42.059 -0.003 0.000 0.891 202 L HN 0.113 nan 8.230 nan 0.000 0.432 203 L N -0.463 120.760 121.223 0.001 0.000 2.083 203 L HA -0.074 4.304 4.340 0.062 0.000 0.209 203 L C 2.495 179.368 176.870 0.006 0.000 1.083 203 L CA 1.917 56.758 54.840 0.003 0.000 0.752 203 L CB -1.871 40.189 42.059 0.003 0.000 0.899 203 L HN 0.335 nan 8.230 nan 0.000 0.433 204 G N -1.235 107.568 108.800 0.006 0.000 2.408 204 G HA2 -0.207 3.790 3.960 0.062 0.000 0.217 204 G HA3 -0.207 3.790 3.960 0.062 0.000 0.217 204 G C 1.529 176.434 174.900 0.009 0.000 1.150 204 G CA 0.451 45.557 45.100 0.010 0.000 0.776 204 G HN 0.422 nan 8.290 nan 0.000 0.542 205 E N 0.052 120.255 120.200 0.006 0.000 2.072 205 E HA -0.045 4.343 4.350 0.062 0.000 0.191 205 E C 2.461 179.064 176.600 0.005 0.000 0.985 205 E CA 0.591 56.994 56.400 0.005 0.000 0.801 205 E CB -0.132 29.569 29.700 0.002 0.000 0.750 205 E HN 0.461 nan 8.360 nan 0.000 0.452 206 I N 0.888 121.461 120.570 0.005 0.000 2.179 206 I HA -0.266 3.942 4.170 0.062 0.000 0.242 206 I C 2.380 178.501 176.117 0.006 0.000 1.088 206 I CA 1.232 62.535 61.300 0.004 0.000 1.357 206 I CB -0.140 37.862 38.000 0.004 0.000 1.051 206 I HN 0.096 nan 8.210 nan 0.000 0.409 207 A N -0.131 122.694 122.820 0.008 0.000 2.044 207 A HA 0.324 4.681 4.320 0.062 0.000 0.213 207 A C 1.843 179.435 177.584 0.013 0.000 1.169 207 A CA 0.900 52.944 52.037 0.011 0.000 0.724 207 A CB -0.746 18.261 19.000 0.012 0.000 0.840 207 A HN 0.493 nan 8.150 nan 0.000 0.463 208 G N 0.317 109.125 108.800 0.013 0.000 2.629 208 G HA2 -0.399 3.598 3.960 0.062 0.000 0.313 208 G HA3 -0.399 3.598 3.960 0.062 0.000 0.313 208 G C 0.960 175.873 174.900 0.020 0.000 1.217 208 G CA 0.793 45.902 45.100 0.015 0.000 0.994 208 G HN 0.663 nan 8.290 nan 0.000 0.549 209 I N 1.352 121.934 120.570 0.020 0.000 2.614 209 I HA -0.027 4.180 4.170 0.062 0.000 0.258 209 I C 2.852 178.987 176.117 0.029 0.000 1.189 209 I CA 1.351 62.666 61.300 0.025 0.000 1.462 209 I CB -0.339 37.673 38.000 0.020 0.000 1.092 209 I HN 0.317 nan 8.210 nan 0.000 0.442 210 R N 1.164 121.679 120.500 0.024 0.000 2.237 210 R HA -0.067 4.310 4.340 0.062 0.000 0.219 210 R C 0.982 177.298 176.300 0.027 0.000 1.080 210 R CA 0.508 56.622 56.100 0.024 0.000 0.995 210 R CB -0.107 30.203 30.300 0.017 0.000 0.875 210 R HN 0.197 nan 8.270 nan 0.000 0.462 211 K N 1.056 121.474 120.400 0.030 0.000 2.263 211 K HA 0.092 4.449 4.320 0.062 0.000 0.272 211 K C 0.914 177.544 176.600 0.050 0.000 1.033 211 K CA -0.133 56.173 56.287 0.032 0.000 0.884 211 K CB 1.047 33.562 32.500 0.025 0.000 1.107 211 K HN -0.156 nan 8.250 nan 0.000 0.460 212 M N 3.840 123.473 119.600 0.056 0.000 2.192 212 M HA -0.160 4.357 4.480 0.062 0.000 0.259 212 M C 1.534 177.909 176.300 0.125 0.000 1.071 212 M CA 2.461 57.817 55.300 0.094 0.000 1.082 212 M CB -0.291 32.345 32.600 0.060 0.000 1.373 212 M HN 0.957 nan 8.290 nan 0.000 0.408 213 G N -0.046 108.796 108.800 0.070 0.000 2.469 213 G HA2 -0.298 3.699 3.960 0.062 0.000 0.219 213 G HA3 -0.298 3.699 3.960 0.062 0.000 0.219 213 G C 1.044 176.002 174.900 0.097 0.000 1.150 213 G CA 1.529 46.673 45.100 0.073 0.000 0.763 213 G HN 0.562 nan 8.290 nan 0.000 0.561 214 N N -0.256 118.488 118.700 0.074 0.000 2.453 214 N HA 0.023 4.800 4.740 0.062 0.000 0.183 214 N C 2.130 177.677 175.510 0.063 0.000 1.041 214 N CA 0.384 53.469 53.050 0.059 0.000 0.900 214 N CB -0.069 38.441 38.487 0.039 0.000 0.961 214 N HN 0.266 nan 8.380 nan 0.000 0.443 215 R N -0.730 119.830 120.500 0.100 0.000 2.240 215 R HA 0.078 4.456 4.340 0.062 0.000 0.203 215 R C -0.125 176.146 176.300 -0.047 0.000 1.011 215 R CA 0.663 56.797 56.100 0.056 0.000 1.007 215 R CB 0.193 30.557 30.300 0.106 0.000 0.911 215 R HN 0.321 nan 8.270 nan 0.000 0.468 216 H N -0.212 118.873 119.070 0.025 0.000 2.336 216 H HA 0.241 4.835 4.556 0.062 0.000 0.230 216 H C -0.982 174.361 175.328 0.026 0.000 1.426 216 H CA -0.490 55.571 56.048 0.021 0.000 1.359 216 H CB 0.483 30.261 29.762 0.026 0.000 1.555 216 H HN -0.197 nan 8.280 nan 0.000 0.512 217 K N 0.917 121.363 120.400 0.077 0.000 2.355 217 K HA 0.119 4.476 4.320 0.062 0.000 0.270 217 K C -0.298 176.339 176.600 0.061 0.000 1.003 217 K CA -0.411 55.916 56.287 0.068 0.000 0.957 217 K CB 0.618 33.132 32.500 0.024 0.000 0.939 217 K HN 0.241 nan 8.250 nan 0.000 0.482 218 F N 5.065 124.972 119.950 -0.073 0.000 2.484 218 F HA 0.188 4.751 4.527 0.061 0.000 0.360 218 F C -1.823 173.865 175.800 -0.186 0.000 1.101 218 F CA -1.881 56.031 58.000 -0.147 0.000 1.251 218 F CB 0.484 39.378 39.000 -0.177 0.000 1.132 218 F HN 0.469 nan 8.300 nan 0.000 0.570 219 P HA -0.025 nan 4.420 nan 0.000 0.264 219 P C -1.204 175.880 177.300 -0.360 0.000 1.183 219 P CA 0.118 62.876 63.100 -0.570 0.000 0.763 219 P CB 0.433 31.680 31.700 -0.754 0.000 0.807 220 K N 1.869 122.177 120.400 -0.154 0.000 2.326 220 K HA 0.003 4.360 4.320 0.062 0.000 0.275 220 K C 1.464 178.048 176.600 -0.026 0.000 1.018 220 K CA 0.051 56.306 56.287 -0.054 0.000 0.962 220 K CB 0.179 32.659 32.500 -0.034 0.000 0.953 220 K HN 0.435 nan 8.250 nan 0.000 0.475 221 E N 2.310 122.526 120.200 0.028 0.000 2.164 221 E HA -0.324 4.063 4.350 0.062 0.000 0.206 221 E C 0.994 177.637 176.600 0.072 0.000 1.032 221 E CA 1.894 58.342 56.400 0.081 0.000 0.832 221 E CB 0.192 29.931 29.700 0.066 0.000 0.742 221 E HN 0.636 nan 8.360 nan 0.000 0.460 222 E N 0.462 120.682 120.200 0.033 0.000 2.472 222 E HA -0.164 4.223 4.350 0.062 0.000 0.200 222 E C 1.883 178.491 176.600 0.013 0.000 1.046 222 E CA 1.122 57.533 56.400 0.019 0.000 0.871 222 E CB -0.336 29.366 29.700 0.005 0.000 0.806 222 E HN 0.687 nan 8.360 nan 0.000 0.533 223 I N -4.331 116.252 120.570 0.021 0.000 4.240 223 I HA 0.303 4.510 4.170 0.062 0.000 0.331 223 I C 0.356 176.509 176.117 0.060 0.000 1.381 223 I CA -0.823 60.482 61.300 0.007 0.000 1.136 223 I CB 0.050 38.029 38.000 -0.034 0.000 1.137 223 I HN -0.199 nan 8.210 nan 0.000 0.411 224 Y N 3.938 124.179 120.300 -0.099 0.000 2.350 224 Y HA 0.312 4.899 4.550 0.063 0.000 0.340 224 Y C 0.697 176.559 175.900 -0.063 0.000 1.006 224 Y CA -0.827 57.204 58.100 -0.116 0.000 1.166 224 Y CB 0.573 38.956 38.460 -0.129 0.000 1.168 224 Y HN 0.160 nan 8.280 nan 0.000 0.502 225 N N 3.776 122.343 118.700 -0.222 0.000 2.458 225 N HA -0.096 4.681 4.740 0.062 0.000 0.258 225 N C -0.418 174.983 175.510 -0.181 0.000 1.219 225 N CA 1.062 54.020 53.050 -0.154 0.000 0.902 225 N CB 0.579 39.021 38.487 -0.075 0.000 1.076 225 N HN 0.918 nan 8.380 nan 0.000 0.455 226 T N 3.649 118.161 114.554 -0.069 0.000 3.433 226 T HA -0.073 4.315 4.350 0.062 0.000 0.412 226 T C -1.748 172.879 174.700 -0.122 0.000 0.768 226 T CA 0.162 62.233 62.100 -0.048 0.000 2.077 226 T CB -0.708 68.180 68.868 0.035 0.000 1.700 226 T HN 0.646 nan 8.240 nan 0.000 0.666 227 P HA -0.126 nan 4.420 nan 0.000 0.220 227 P C 1.698 178.999 177.300 0.003 0.000 1.148 227 P CA 1.451 64.566 63.100 0.026 0.000 0.803 227 P CB -0.072 31.688 31.700 0.100 0.000 0.782 228 S N -0.568 115.122 115.700 -0.016 0.000 2.481 228 S HA -0.030 4.478 4.470 0.062 0.000 0.231 228 S C 1.154 175.718 174.600 -0.061 0.000 0.996 228 S CA 0.198 58.389 58.200 -0.015 0.000 0.942 228 S CB -1.189 62.022 63.200 0.019 0.000 0.768 228 S HN 0.085 nan 8.310 nan 0.000 0.520 229 I N 3.594 124.090 120.570 -0.123 0.000 2.311 229 I HA 0.198 4.406 4.170 0.062 0.000 0.297 229 I C 1.622 177.598 176.117 -0.234 0.000 1.131 229 I CA -0.407 60.785 61.300 -0.181 0.000 1.289 229 I CB 0.475 38.309 38.000 -0.277 0.000 1.446 229 I HN 0.374 nan 8.210 nan 0.000 0.524 230 R N 3.979 124.340 120.500 -0.232 0.000 2.221 230 R HA 0.175 4.552 4.340 0.062 0.000 0.195 230 R C 0.826 176.767 176.300 -0.598 0.000 0.956 230 R CA 0.451 56.300 56.100 -0.418 0.000 1.064 230 R CB -0.095 29.883 30.300 -0.536 0.000 1.049 230 R HN 0.348 nan 8.270 nan 0.000 0.534 231 F N 1.020 120.969 119.950 -0.001 0.000 2.678 231 F HA 0.440 5.003 4.527 0.061 0.000 0.305 231 F C 1.133 176.959 175.800 0.044 0.000 1.090 231 F CA -0.182 57.825 58.000 0.011 0.000 1.272 231 F CB 1.560 40.567 39.000 0.012 0.000 1.060 231 F HN 0.183 nan 8.300 nan 0.000 0.576 232 G N 0.712 109.596 108.800 0.141 0.000 4.716 232 G HA2 0.187 4.184 3.960 0.062 0.000 0.282 232 G HA3 0.187 4.184 3.960 0.062 0.000 0.282 232 G C 0.193 175.058 174.900 -0.059 0.000 1.173 232 G CA -0.499 44.744 45.100 0.239 0.000 0.913 232 G HN 0.097 nan 8.290 nan 0.000 0.566 233 R N 0.801 121.174 120.500 -0.211 0.000 4.496 233 R HA 0.160 4.538 4.340 0.062 0.000 0.211 233 R C 0.867 177.087 176.300 -0.133 0.000 1.738 233 R CA -0.220 55.602 56.100 -0.464 0.000 1.528 233 R CB 0.473 30.272 30.300 -0.834 0.000 1.414 233 R HN 0.478 nan 8.270 nan 0.000 0.812 234 E N 0.622 120.764 120.200 -0.096 0.000 2.112 234 E HA -0.124 4.264 4.350 0.062 0.000 0.190 234 E C 0.404 176.834 176.600 -0.284 0.000 0.979 234 E CA 0.256 56.553 56.400 -0.171 0.000 0.814 234 E CB 0.230 29.875 29.700 -0.091 0.000 0.762 234 E HN 0.375 nan 8.360 nan 0.000 0.460 235 H N 0.218 119.178 119.070 -0.184 0.000 3.157 235 H HA -0.142 4.454 4.556 0.066 0.000 0.299 235 H C -0.037 175.123 175.328 -0.280 0.000 0.961 235 H CA 0.656 56.546 56.048 -0.265 0.000 1.428 235 H CB 0.120 29.660 29.762 -0.370 0.000 1.459 235 H HN 0.206 nan 8.280 nan 0.000 0.566 236 Y N 2.934 123.449 120.300 0.359 0.000 2.483 236 Y HA -0.187 4.399 4.550 0.060 0.000 0.291 236 Y C 2.416 178.432 175.900 0.192 0.000 1.143 236 Y CA 1.160 59.395 58.100 0.226 0.000 1.289 236 Y CB -0.052 38.548 38.460 0.232 0.000 0.983 236 Y HN 0.699 nan 8.280 nan 0.000 0.556 237 E N 0.078 120.288 120.200 0.017 0.000 2.187 237 E HA -0.239 4.148 4.350 0.062 0.000 0.199 237 E C 1.380 177.846 176.600 -0.223 0.000 1.004 237 E CA 1.514 57.747 56.400 -0.278 0.000 0.813 237 E CB -0.354 28.575 29.700 -1.285 0.000 0.736 237 E HN 0.419 nan 8.360 nan 0.000 0.468 238 F N 0.896 120.740 119.950 -0.177 0.000 2.293 238 F HA -0.117 4.447 4.527 0.061 0.000 0.300 238 F C 2.390 178.132 175.800 -0.098 0.000 1.086 238 F CA 0.890 58.788 58.000 -0.170 0.000 1.375 238 F CB -0.338 38.528 39.000 -0.224 0.000 1.045 238 F HN 0.079 nan 8.300 nan 0.000 0.516 239 Q N -0.840 119.005 119.800 0.075 0.000 2.096 239 Q HA -0.270 4.108 4.340 0.062 0.000 0.204 239 Q C 2.197 178.243 176.000 0.077 0.000 0.982 239 Q CA 1.928 57.718 55.803 -0.021 0.000 0.850 239 Q CB -1.033 27.530 28.738 -0.292 0.000 0.901 239 Q HN 0.581 nan 8.270 nan 0.000 0.422 240 Y N 1.195 121.555 120.300 0.100 0.000 2.163 240 Y HA -0.164 4.423 4.550 0.062 0.000 0.288 240 Y C 2.118 178.056 175.900 0.063 0.000 1.136 240 Y CA 1.178 59.365 58.100 0.144 0.000 1.147 240 Y CB -0.200 38.397 38.460 0.228 0.000 0.987 240 Y HN -0.035 nan 8.280 nan 0.000 0.509 241 L N -0.024 121.177 121.223 -0.036 0.000 2.056 241 L HA -0.206 4.171 4.340 0.062 0.000 0.207 241 L C 1.916 178.702 176.870 -0.139 0.000 1.078 241 L CA 1.497 56.245 54.840 -0.153 0.000 0.749 241 L CB -0.587 41.464 42.059 -0.014 0.000 0.901 241 L HN 0.186 nan 8.230 nan 0.000 0.433 242 D N -0.069 120.306 120.400 -0.042 0.000 2.178 242 D HA -0.146 4.531 4.640 0.062 0.000 0.202 242 D C 2.023 178.290 176.300 -0.056 0.000 0.974 242 D CA 0.779 54.776 54.000 -0.005 0.000 0.841 242 D CB -0.106 40.728 40.800 0.055 0.000 0.953 242 D HN 0.107 nan 8.370 nan 0.000 0.478 243 L N 0.329 121.493 121.223 -0.098 0.000 2.046 243 L HA -0.110 4.267 4.340 0.062 0.000 0.208 243 L C 1.934 178.710 176.870 -0.156 0.000 1.077 243 L CA 1.324 56.099 54.840 -0.109 0.000 0.747 243 L CB -0.719 41.280 42.059 -0.100 0.000 0.896 243 L HN -0.030 nan 8.230 nan 0.000 0.432 244 L N -0.258 120.808 121.223 -0.262 0.000 1.989 244 L HA -0.214 4.163 4.340 0.062 0.000 0.211 244 L C 2.807 179.588 176.870 -0.148 0.000 1.071 244 L CA 2.221 56.908 54.840 -0.255 0.000 0.749 244 L CB -1.070 40.763 42.059 -0.376 0.000 0.890 244 L HN 0.601 nan 8.230 nan 0.000 0.431 245 S N -1.595 114.033 115.700 -0.119 0.000 2.474 245 S HA -0.132 4.375 4.470 0.062 0.000 0.235 245 S C 2.038 176.567 174.600 -0.117 0.000 0.997 245 S CA 0.587 58.736 58.200 -0.085 0.000 0.949 245 S CB -0.426 62.776 63.200 0.003 0.000 0.766 245 S HN 0.416 nan 8.310 nan 0.000 0.517 246 R N 0.598 121.029 120.500 -0.115 0.000 2.080 246 R HA 0.087 4.464 4.340 0.062 0.000 0.222 246 R C 2.605 178.851 176.300 -0.089 0.000 1.107 246 R CA 1.244 57.274 56.100 -0.117 0.000 0.980 246 R CB -0.533 29.715 30.300 -0.086 0.000 0.879 246 R HN 0.509 nan 8.270 nan 0.000 0.439 247 V N -0.257 119.615 119.914 -0.071 0.000 2.667 247 V HA -0.097 4.060 4.120 0.062 0.000 0.252 247 V C 1.810 177.871 176.094 -0.054 0.000 1.065 247 V CA 1.331 63.609 62.300 -0.036 0.000 1.083 247 V CB -0.314 31.504 31.823 -0.008 0.000 0.692 247 V HN 0.095 nan 8.190 nan 0.000 0.468 248 L N 0.722 121.888 121.223 -0.095 0.000 2.275 248 L HA 0.046 4.423 4.340 0.062 0.000 0.215 248 L C 2.398 179.184 176.870 -0.141 0.000 1.119 248 L CA 2.303 57.058 54.840 -0.143 0.000 0.790 248 L CB -0.807 41.177 42.059 -0.124 0.000 0.919 248 L HN 0.656 nan 8.230 nan 0.000 0.443 249 E N -1.270 118.862 120.200 -0.113 0.000 2.290 249 E HA -0.004 4.384 4.350 0.062 0.000 0.197 249 E C 1.351 177.909 176.600 -0.071 0.000 0.948 249 E CA 0.748 57.087 56.400 -0.103 0.000 0.895 249 E CB 0.198 29.819 29.700 -0.131 0.000 0.865 249 E HN 0.453 nan 8.360 nan 0.000 0.486 250 N N -0.654 118.010 118.700 -0.061 0.000 2.181 250 N HA 0.216 4.993 4.740 0.062 0.000 0.207 250 N C 0.025 175.540 175.510 0.008 0.000 1.182 250 N CA 0.308 53.335 53.050 -0.039 0.000 0.893 250 N CB 1.320 39.759 38.487 -0.081 0.000 1.032 250 N HN 0.092 nan 8.380 nan 0.000 0.513 251 G N 0.596 109.419 108.800 0.039 0.000 2.272 251 G HA2 0.395 4.392 3.960 0.062 0.000 0.247 251 G HA3 0.395 4.392 3.960 0.062 0.000 0.247 251 G C -0.052 174.994 174.900 0.244 0.000 1.272 251 G CA -0.252 44.929 45.100 0.136 0.000 0.921 251 G HN 0.254 nan 8.290 nan 0.000 0.495 252 A N 2.972 125.889 122.820 0.162 0.000 2.331 252 A HA 0.519 4.877 4.320 0.062 0.000 0.283 252 A C -0.297 177.348 177.584 0.102 0.000 1.142 252 A CA -0.643 51.480 52.037 0.144 0.000 0.812 252 A CB 0.387 19.423 19.000 0.060 0.000 1.074 252 A HN 0.771 nan 8.150 nan 0.000 0.497 253 Y N 2.467 122.729 120.300 -0.064 0.000 2.511 253 Y HA 0.395 4.982 4.550 0.062 0.000 0.332 253 Y C 0.824 176.591 175.900 -0.222 0.000 1.177 253 Y CA 0.793 58.698 58.100 -0.326 0.000 1.422 253 Y CB 0.463 38.760 38.460 -0.271 0.000 1.271 253 Y HN 0.717 nan 8.280 nan 0.000 0.550 254 R N 4.560 124.594 120.500 -0.777 0.000 2.536 254 R HA 0.259 4.636 4.340 0.062 0.000 0.269 254 R C -1.440 174.517 176.300 -0.571 0.000 1.113 254 R CA -1.121 54.680 56.100 -0.499 0.000 0.948 254 R CB 1.224 31.354 30.300 -0.284 0.000 1.237 254 R HN 0.532 nan 8.270 nan 0.000 0.441 255 E N 4.031 124.015 120.200 -0.360 0.000 2.390 255 E HA 0.185 4.572 4.350 0.062 0.000 0.261 255 E C -0.841 175.654 176.600 -0.174 0.000 1.076 255 E CA -0.321 55.934 56.400 -0.241 0.000 0.905 255 E CB 0.900 30.529 29.700 -0.117 0.000 0.984 255 E HN 0.747 nan 8.360 nan 0.000 0.427 256 N N 1.001 119.626 118.700 -0.125 0.000 2.972 256 N HA 0.160 4.937 4.740 0.062 0.000 0.262 256 N C 0.807 176.296 175.510 -0.034 0.000 1.478 256 N CA -0.838 52.161 53.050 -0.084 0.000 0.841 256 N CB 0.982 39.405 38.487 -0.106 0.000 1.512 256 N HN 0.459 nan 8.380 nan 0.000 0.548 257 R N -0.455 120.039 120.500 -0.010 0.000 2.153 257 R HA -0.148 4.229 4.340 0.062 0.000 0.252 257 R C 1.001 177.314 176.300 0.022 0.000 1.158 257 R CA 1.879 57.990 56.100 0.018 0.000 0.975 257 R CB -1.395 28.932 30.300 0.045 0.000 0.871 257 R HN 0.765 nan 8.270 nan 0.000 0.450 258 T N -2.299 112.264 114.554 0.016 0.000 2.910 258 T HA 0.318 4.705 4.350 0.062 0.000 0.293 258 T C 1.505 176.195 174.700 -0.017 0.000 1.015 258 T CA -0.340 61.755 62.100 -0.009 0.000 1.094 258 T CB 1.822 70.660 68.868 -0.051 0.000 0.968 258 T HN 0.233 nan 8.240 nan 0.000 0.521 259 G N 2.107 110.894 108.800 -0.021 0.000 2.499 259 G HA2 -0.033 3.964 3.960 0.062 0.000 0.221 259 G HA3 -0.033 3.964 3.960 0.062 0.000 0.221 259 G C 0.493 175.380 174.900 -0.021 0.000 1.109 259 G CA 0.338 45.428 45.100 -0.018 0.000 0.749 259 G HN 0.761 nan 8.290 nan 0.000 0.568 260 I N 1.685 122.236 120.570 -0.032 0.000 2.396 260 I HA 0.225 4.432 4.170 0.062 0.000 0.289 260 I C 0.535 176.661 176.117 0.014 0.000 1.056 260 I CA -0.083 61.210 61.300 -0.011 0.000 1.365 260 I CB 1.463 39.422 38.000 -0.067 0.000 1.407 260 I HN -0.189 nan 8.210 nan 0.000 0.509 261 S N 3.798 119.455 115.700 -0.072 0.000 2.614 261 S HA 0.635 5.142 4.470 0.062 0.000 0.265 261 S C 0.360 174.775 174.600 -0.307 0.000 1.303 261 S CA -0.641 57.376 58.200 -0.305 0.000 1.000 261 S CB 0.964 63.792 63.200 -0.621 0.000 0.935 261 S HN 0.797 nan 8.310 nan 0.000 0.551 262 T N -0.695 113.539 114.554 -0.534 0.000 2.901 262 T HA 0.654 5.041 4.350 0.062 0.000 0.293 262 T C -1.538 172.851 174.700 -0.518 0.000 1.084 262 T CA -0.672 61.176 62.100 -0.420 0.000 1.008 262 T CB 0.617 69.190 68.868 -0.492 0.000 1.170 262 T HN 0.399 nan 8.240 nan 0.000 0.509 263 Y N 0.901 121.146 120.300 -0.092 0.000 2.341 263 Y HA 0.629 5.216 4.550 0.062 0.000 0.337 263 Y C 0.701 176.598 175.900 -0.005 0.000 1.014 263 Y CA -0.475 57.614 58.100 -0.018 0.000 1.111 263 Y CB 2.013 40.498 38.460 0.042 0.000 1.194 263 Y HN 0.917 nan 8.280 nan 0.000 0.462 264 S N 5.475 121.248 115.700 0.122 0.000 2.547 264 S HA 0.829 5.337 4.470 0.062 0.000 0.281 264 S C -0.933 173.720 174.600 0.089 0.000 1.118 264 S CA -0.632 57.627 58.200 0.099 0.000 0.947 264 S CB 0.493 63.715 63.200 0.036 0.000 1.053 264 S HN 0.687 nan 8.310 nan 0.000 0.482 265 I N 0.333 120.958 120.570 0.092 0.000 3.264 265 I HA 0.853 5.061 4.170 0.062 0.000 0.309 265 I C -1.620 174.615 176.117 0.196 0.000 1.099 265 I CA -1.309 60.047 61.300 0.093 0.000 0.989 265 I CB 1.826 39.835 38.000 0.014 0.000 1.250 265 I HN 0.620 nan 8.210 nan 0.000 0.478 266 F N 1.440 121.393 119.950 0.006 0.000 2.536 266 F HA 0.713 5.277 4.527 0.063 0.000 0.322 266 F C 0.143 175.981 175.800 0.064 0.000 1.144 266 F CA -0.239 57.782 58.000 0.035 0.000 0.924 266 F CB 1.522 40.542 39.000 0.034 0.000 1.181 266 F HN 0.935 nan 8.300 nan 0.000 0.438 267 G N 5.589 114.081 108.800 -0.512 0.000 3.129 267 G HA2 0.139 4.136 3.960 0.062 0.000 0.385 267 G HA3 0.139 4.136 3.960 0.062 0.000 0.385 267 G C -1.409 173.434 174.900 -0.095 0.000 1.046 267 G CA -0.552 44.324 45.100 -0.373 0.000 0.933 267 G HN 0.738 nan 8.290 nan 0.000 0.424 268 Q N 0.288 120.056 119.800 -0.055 0.000 2.633 268 Q HA 0.763 5.140 4.340 0.062 0.000 0.289 268 Q C 0.108 176.138 176.000 0.049 0.000 0.940 268 Q CA -0.329 55.482 55.803 0.013 0.000 0.785 268 Q CB 2.292 31.028 28.738 -0.002 0.000 1.467 268 Q HN 1.437 nan 8.270 nan 0.000 0.401 269 M N -0.791 118.841 119.600 0.054 0.000 2.578 269 M HA 0.788 5.306 4.480 0.062 0.000 0.276 269 M C -1.707 174.571 176.300 -0.037 0.000 1.245 269 M CA -0.672 54.653 55.300 0.043 0.000 0.871 269 M CB 2.762 35.484 32.600 0.203 0.000 1.722 269 M HN 0.531 nan 8.290 nan 0.000 0.473 270 M N 1.601 121.126 119.600 -0.126 0.000 2.386 270 M HA 0.612 5.129 4.480 0.062 0.000 0.293 270 M C -1.089 175.029 176.300 -0.303 0.000 1.120 270 M CA -0.685 54.499 55.300 -0.193 0.000 0.909 270 M CB 2.852 35.406 32.600 -0.077 0.000 1.661 270 M HN 0.697 nan 8.290 nan 0.000 0.452 271 R N 1.434 121.705 120.500 -0.382 0.000 2.732 271 R HA 0.832 5.209 4.340 0.062 0.000 0.278 271 R C -1.705 174.209 176.300 -0.643 0.000 0.976 271 R CA -0.546 55.355 56.100 -0.332 0.000 0.963 271 R CB 2.001 32.215 30.300 -0.143 0.000 1.150 271 R HN 0.553 nan 8.270 nan 0.000 0.478 272 F N -0.225 119.575 119.950 -0.250 0.000 2.588 272 F HA 0.135 4.697 4.527 0.059 0.000 0.314 272 F C -0.019 175.464 175.800 -0.529 0.000 1.134 272 F CA -1.035 56.751 58.000 -0.357 0.000 0.961 272 F CB 1.757 40.614 39.000 -0.238 0.000 1.239 272 F HN 0.450 nan 8.300 nan 0.000 0.448 273 D N 2.542 122.580 120.400 -0.602 0.000 2.372 273 D HA 0.374 5.051 4.640 0.062 0.000 0.243 273 D C 0.298 176.488 176.300 -0.184 0.000 1.121 273 D CA 0.264 54.036 54.000 -0.381 0.000 0.898 273 D CB 0.893 41.465 40.800 -0.380 0.000 1.202 273 D HN 0.597 nan 8.370 nan 0.000 0.428 274 M N 1.770 121.298 119.600 -0.121 0.000 2.268 274 M HA 0.179 4.696 4.480 0.062 0.000 0.355 274 M C 1.453 177.734 176.300 -0.033 0.000 0.938 274 M CA -0.278 54.977 55.300 -0.074 0.000 1.025 274 M CB 0.673 33.245 32.600 -0.046 0.000 1.773 274 M HN 0.314 nan 8.290 nan 0.000 0.613 275 R N 0.959 121.439 120.500 -0.032 0.000 2.115 275 R HA -0.015 4.362 4.340 0.062 0.000 0.230 275 R C 1.079 177.382 176.300 0.005 0.000 1.111 275 R CA 0.918 57.018 56.100 0.000 0.000 0.976 275 R CB 0.152 30.461 30.300 0.015 0.000 0.870 275 R HN 0.325 nan 8.270 nan 0.000 0.445 276 E N -0.190 119.999 120.200 -0.019 0.000 2.601 276 E HA 0.093 4.480 4.350 0.062 0.000 0.219 276 E C -0.023 176.562 176.600 -0.025 0.000 0.964 276 E CA 0.154 56.545 56.400 -0.014 0.000 1.050 276 E CB 1.321 31.000 29.700 -0.035 0.000 1.068 276 E HN 0.195 nan 8.360 nan 0.000 0.496 277 S N -0.522 115.166 115.700 -0.019 0.000 2.655 277 S HA 0.479 4.986 4.470 0.062 0.000 0.266 277 S C -1.587 173.003 174.600 -0.016 0.000 1.149 277 S CA -0.953 57.256 58.200 0.014 0.000 0.818 277 S CB 1.218 64.463 63.200 0.075 0.000 1.130 277 S HN 0.020 nan 8.310 nan 0.000 0.476 278 F N 2.944 122.759 119.950 -0.224 0.000 2.467 278 F HA 0.688 5.250 4.527 0.059 0.000 0.336 278 F C -2.435 172.962 175.800 -0.671 0.000 1.123 278 F CA -2.387 55.402 58.000 -0.351 0.000 0.964 278 F CB 2.335 41.162 39.000 -0.289 0.000 1.136 278 F HN 0.400 nan 8.300 nan 0.000 0.447 279 P HA 0.071 nan 4.420 nan 0.000 0.226 279 P C -0.727 175.695 177.300 -1.464 0.000 1.783 279 P CA 0.110 62.120 63.100 -1.817 0.000 0.980 279 P CB 0.119 31.038 31.700 -1.302 0.000 1.967 280 L N 1.977 122.563 121.223 -1.061 0.000 2.264 280 L HA 0.244 4.621 4.340 0.062 0.000 0.289 280 L C 0.143 177.060 176.870 0.078 0.000 1.044 280 L CA -0.788 53.776 54.840 -0.460 0.000 0.807 280 L CB 0.521 42.387 42.059 -0.322 0.000 1.192 280 L HN 0.037 nan 8.230 nan 0.000 0.425 281 L N 4.554 125.807 121.223 0.049 0.000 2.578 281 L HA 0.025 4.402 4.340 0.062 0.000 0.279 281 L C 1.443 178.518 176.870 0.341 0.000 1.227 281 L CA 0.622 55.581 54.840 0.198 0.000 0.900 281 L CB 0.446 42.478 42.059 -0.046 0.000 1.144 281 L HN 0.865 nan 8.230 nan 0.000 0.496 282 T N -3.859 110.869 114.554 0.291 0.000 3.037 282 T HA -0.063 4.324 4.350 0.062 0.000 0.251 282 T C 1.427 176.269 174.700 0.237 0.000 1.079 282 T CA 0.462 62.715 62.100 0.254 0.000 1.067 282 T CB -0.129 68.847 68.868 0.179 0.000 0.948 282 T HN 0.731 nan 8.240 nan 0.000 0.496 283 T N 0.185 114.823 114.554 0.139 0.000 3.215 283 T HA 0.205 4.593 4.350 0.062 0.000 0.254 283 T C 0.340 175.088 174.700 0.080 0.000 1.149 283 T CA -0.210 61.926 62.100 0.061 0.000 1.042 283 T CB -0.655 68.157 68.868 -0.093 0.000 0.966 283 T HN 0.807 nan 8.240 nan 0.000 0.534 284 K N -0.070 120.419 120.400 0.148 0.000 2.569 284 K HA 0.361 4.718 4.320 0.062 0.000 0.259 284 K C -1.390 175.309 176.600 0.165 0.000 0.932 284 K CA -1.050 55.319 56.287 0.135 0.000 0.833 284 K CB 1.392 33.945 32.500 0.089 0.000 1.340 284 K HN -0.039 nan 8.250 nan 0.000 0.429 285 K N 2.642 123.130 120.400 0.147 0.000 2.447 285 K HA 0.124 4.481 4.320 0.062 0.000 0.281 285 K C -0.903 175.820 176.600 0.205 0.000 1.031 285 K CA -0.322 56.075 56.287 0.183 0.000 1.019 285 K CB 0.649 33.223 32.500 0.123 0.000 0.918 285 K HN 0.438 nan 8.250 nan 0.000 0.476 286 V N 3.876 123.951 119.914 0.268 0.000 2.483 286 V HA 0.335 4.493 4.120 0.062 0.000 0.295 286 V C 0.228 176.369 176.094 0.078 0.000 1.035 286 V CA -0.915 61.468 62.300 0.139 0.000 0.896 286 V CB 1.465 33.314 31.823 0.044 0.000 0.986 286 V HN 0.927 nan 8.190 nan 0.000 0.447 287 A N 4.119 126.988 122.820 0.081 0.000 3.076 287 A HA 0.102 4.459 4.320 0.062 0.000 0.269 287 A C 1.344 178.824 177.584 -0.174 0.000 1.916 287 A CA 0.078 52.130 52.037 0.024 0.000 1.492 287 A CB -0.928 18.180 19.000 0.180 0.000 1.000 287 A HN 0.854 nan 8.150 nan 0.000 0.615 288 I N 0.734 121.215 120.570 -0.147 0.000 2.264 288 I HA -0.229 3.978 4.170 0.062 0.000 0.248 288 I C 2.226 178.166 176.117 -0.295 0.000 1.111 288 I CA 1.658 62.852 61.300 -0.177 0.000 1.382 288 I CB -0.219 37.763 38.000 -0.029 0.000 1.060 288 I HN 0.647 nan 8.210 nan 0.000 0.418 289 R N -0.277 119.912 120.500 -0.517 0.000 2.066 289 R HA -0.122 4.255 4.340 0.062 0.000 0.232 289 R C 2.335 178.301 176.300 -0.557 0.000 1.131 289 R CA 1.723 57.178 56.100 -1.075 0.000 0.955 289 R CB -0.277 29.378 30.300 -1.074 0.000 0.851 289 R HN 0.373 nan 8.270 nan 0.000 0.432 290 S N 0.613 116.116 115.700 -0.328 0.000 2.419 290 S HA -0.104 4.404 4.470 0.062 0.000 0.233 290 S C 1.823 176.354 174.600 -0.116 0.000 1.016 290 S CA 1.003 59.108 58.200 -0.158 0.000 0.974 290 S CB -0.127 63.098 63.200 0.041 0.000 0.786 290 S HN 0.298 nan 8.310 nan 0.000 0.492 291 I N 0.046 120.439 120.570 -0.294 0.000 2.233 291 I HA -0.113 4.094 4.170 0.062 0.000 0.243 291 I C 2.103 178.138 176.117 -0.137 0.000 1.093 291 I CA 1.116 62.200 61.300 -0.360 0.000 1.380 291 I CB -0.302 37.321 38.000 -0.628 0.000 1.067 291 I HN 0.256 nan 8.210 nan 0.000 0.413 292 F N 2.062 121.881 119.950 -0.219 0.000 2.171 292 F HA -0.232 4.332 4.527 0.062 0.000 0.300 292 F C 2.371 178.116 175.800 -0.091 0.000 1.090 292 F CA 1.715 59.667 58.000 -0.081 0.000 1.293 292 F CB -0.037 39.014 39.000 0.086 0.000 1.013 292 F HN -0.055 nan 8.300 nan 0.000 0.486 293 E N 0.633 120.788 120.200 -0.075 0.000 2.106 293 E HA -0.218 4.169 4.350 0.062 0.000 0.192 293 E C 2.173 178.615 176.600 -0.263 0.000 0.984 293 E CA 1.413 57.716 56.400 -0.162 0.000 0.806 293 E CB -0.367 29.241 29.700 -0.153 0.000 0.750 293 E HN 0.641 nan 8.360 nan 0.000 0.458 294 E N 0.028 120.062 120.200 -0.277 0.000 2.077 294 E HA -0.178 4.209 4.350 0.062 0.000 0.193 294 E C 2.104 178.361 176.600 -0.571 0.000 0.989 294 E CA 0.816 56.974 56.400 -0.403 0.000 0.800 294 E CB -0.184 29.359 29.700 -0.261 0.000 0.746 294 E HN 0.311 nan 8.360 nan 0.000 0.452 295 L N 0.872 121.871 121.223 -0.374 0.000 2.046 295 L HA -0.165 4.212 4.340 0.062 0.000 0.208 295 L C 2.456 179.234 176.870 -0.154 0.000 1.077 295 L CA 1.384 56.107 54.840 -0.196 0.000 0.747 295 L CB -0.238 41.730 42.059 -0.151 0.000 0.896 295 L HN 0.292 nan 8.230 nan 0.000 0.432 296 I N -1.619 118.765 120.570 -0.309 0.000 2.716 296 I HA -0.203 4.004 4.170 0.062 0.000 0.259 296 I C 2.066 178.164 176.117 -0.031 0.000 1.172 296 I CA 0.529 61.708 61.300 -0.202 0.000 1.478 296 I CB -0.191 37.586 38.000 -0.370 0.000 1.104 296 I HN 0.355 nan 8.210 nan 0.000 0.439 297 W N 0.732 121.863 121.300 -0.281 0.000 2.292 297 W HA -0.319 4.377 4.660 0.061 0.000 0.304 297 W C 1.971 178.374 176.519 -0.193 0.000 1.228 297 W CA 1.906 59.096 57.345 -0.260 0.000 1.241 297 W CB -0.591 28.599 29.460 -0.449 0.000 1.142 297 W HN 0.180 nan 8.180 nan 0.000 0.520 298 F N -0.491 119.325 119.950 -0.224 0.000 2.149 298 F HA -0.067 4.497 4.527 0.061 0.000 0.294 298 F C 2.340 177.917 175.800 -0.372 0.000 1.095 298 F CA 1.123 58.775 58.000 -0.579 0.000 1.276 298 F CB -1.418 37.087 39.000 -0.824 0.000 1.023 298 F HN -0.218 nan 8.300 nan 0.000 0.480 299 I N -0.038 120.600 120.570 0.114 0.000 2.264 299 I HA -0.302 3.905 4.170 0.062 0.000 0.248 299 I C 2.144 178.320 176.117 0.097 0.000 1.111 299 I CA 1.365 62.791 61.300 0.210 0.000 1.382 299 I CB -0.466 37.644 38.000 0.183 0.000 1.060 299 I HN 0.058 nan 8.210 nan 0.000 0.418 300 K N 0.722 121.144 120.400 0.037 0.000 2.439 300 K HA 0.031 4.389 4.320 0.062 0.000 0.197 300 K C 1.262 177.859 176.600 -0.005 0.000 1.041 300 K CA 0.877 57.184 56.287 0.033 0.000 0.970 300 K CB 0.041 32.576 32.500 0.058 0.000 0.773 300 K HN 0.528 nan 8.250 nan 0.000 0.479 301 G N 2.706 111.454 108.800 -0.088 0.000 2.132 301 G HA2 -0.209 3.788 3.960 0.062 0.000 0.228 301 G HA3 -0.209 3.788 3.960 0.062 0.000 0.228 301 G C -0.489 174.324 174.900 -0.145 0.000 1.000 301 G CA 0.140 45.170 45.100 -0.117 0.000 0.693 301 G HN 0.362 nan 8.290 nan 0.000 0.515 302 D N 0.097 120.274 120.400 -0.372 0.000 2.210 302 D HA 0.620 5.297 4.640 0.062 0.000 0.249 302 D C 1.605 177.359 176.300 -0.909 0.000 1.078 302 D CA 0.419 54.133 54.000 -0.476 0.000 0.875 302 D CB 1.151 41.732 40.800 -0.365 0.000 1.175 302 D HN 0.259 nan 8.370 nan 0.000 0.440 303 T N -0.117 114.158 114.554 -0.464 0.000 3.040 303 T HA 0.171 4.558 4.350 0.062 0.000 0.266 303 T C 0.632 175.304 174.700 -0.047 0.000 1.005 303 T CA -0.506 61.362 62.100 -0.386 0.000 0.906 303 T CB -0.625 68.140 68.868 -0.173 0.000 1.082 303 T HN 0.379 nan 8.240 nan 0.000 0.531 304 N N 1.015 119.691 118.700 -0.040 0.000 2.399 304 N HA 0.339 5.116 4.740 0.062 0.000 0.259 304 N C 1.646 177.277 175.510 0.201 0.000 1.160 304 N CA -0.109 52.925 53.050 -0.026 0.000 0.946 304 N CB 0.394 38.658 38.487 -0.371 0.000 1.156 304 N HN 0.313 nan 8.380 nan 0.000 0.489 305 G N 3.334 112.241 108.800 0.177 0.000 2.479 305 G HA2 -0.300 3.697 3.960 0.062 0.000 0.220 305 G HA3 -0.300 3.697 3.960 0.062 0.000 0.220 305 G C 1.176 176.080 174.900 0.007 0.000 1.115 305 G CA 0.768 45.910 45.100 0.071 0.000 0.757 305 G HN 0.673 nan 8.290 nan 0.000 0.560 306 N N -0.199 118.562 118.700 0.100 0.000 2.120 306 N HA -0.082 4.696 4.740 0.062 0.000 0.188 306 N C 1.863 177.470 175.510 0.161 0.000 1.024 306 N CA 0.867 54.004 53.050 0.145 0.000 0.852 306 N CB -0.324 38.294 38.487 0.217 0.000 1.003 306 N HN 0.500 nan 8.380 nan 0.000 0.424 307 H N -0.131 118.938 119.070 -0.002 0.000 2.426 307 H HA -0.122 4.471 4.556 0.062 0.000 0.298 307 H C 1.380 176.596 175.328 -0.187 0.000 1.107 307 H CA 0.485 56.514 56.048 -0.031 0.000 1.298 307 H CB 0.160 29.980 29.762 0.095 0.000 1.377 307 H HN 0.145 nan 8.280 nan 0.000 0.519 308 L N 0.487 121.562 121.223 -0.247 0.000 2.023 308 L HA -0.099 4.278 4.340 0.062 0.000 0.205 308 L C 2.500 179.191 176.870 -0.299 0.000 1.073 308 L CA 1.199 55.794 54.840 -0.409 0.000 0.745 308 L CB -0.847 40.808 42.059 -0.673 0.000 0.900 308 L HN 0.255 nan 8.230 nan 0.000 0.435 309 I N -0.446 120.008 120.570 -0.195 0.000 2.208 309 I HA -0.312 3.895 4.170 0.062 0.000 0.245 309 I C 2.288 178.353 176.117 -0.087 0.000 1.097 309 I CA 1.152 62.377 61.300 -0.125 0.000 1.363 309 I CB -0.370 37.683 38.000 0.088 0.000 1.051 309 I HN 0.356 nan 8.210 nan 0.000 0.413 310 E N 1.032 121.204 120.200 -0.046 0.000 2.160 310 E HA -0.233 4.155 4.350 0.062 0.000 0.195 310 E C 1.410 177.968 176.600 -0.071 0.000 0.991 310 E CA 1.124 57.505 56.400 -0.031 0.000 0.810 310 E CB -0.090 29.594 29.700 -0.027 0.000 0.742 310 E HN 0.500 nan 8.360 nan 0.000 0.466 311 K N 0.414 120.735 120.400 -0.133 0.000 2.446 311 K HA 0.129 4.486 4.320 0.062 0.000 0.203 311 K C -0.307 176.150 176.600 -0.239 0.000 1.027 311 K CA -0.051 56.147 56.287 -0.147 0.000 1.166 311 K CB 0.476 32.895 32.500 -0.134 0.000 0.869 311 K HN -0.083 nan 8.250 nan 0.000 0.504 312 K N 0.474 120.677 120.400 -0.329 0.000 3.125 312 K HA -0.137 4.220 4.320 0.062 0.000 0.268 312 K C -1.108 174.989 176.600 -0.838 0.000 1.078 312 K CA 0.367 56.331 56.287 -0.538 0.000 0.775 312 K CB -1.577 30.831 32.500 -0.152 0.000 1.253 312 K HN 0.023 nan 8.250 nan 0.000 0.486 313 V N 1.751 121.131 119.914 -0.890 0.000 2.380 313 V HA 0.209 4.367 4.120 0.062 0.000 0.286 313 V C 0.013 175.727 176.094 -0.634 0.000 1.015 313 V CA -0.589 61.327 62.300 -0.641 0.000 0.834 313 V CB 0.770 32.364 31.823 -0.380 0.000 1.009 313 V HN 0.226 nan 8.190 nan 0.000 0.428 314 Y N 4.036 124.298 120.300 -0.063 0.000 2.571 314 Y HA 0.260 4.847 4.550 0.062 0.000 0.275 314 Y C 1.862 177.721 175.900 -0.069 0.000 1.179 314 Y CA -0.320 57.745 58.100 -0.057 0.000 1.242 314 Y CB -0.361 38.071 38.460 -0.048 0.000 1.126 314 Y HN 0.711 nan 8.280 nan 0.000 0.524 315 I N -3.446 117.117 120.570 -0.011 0.000 2.361 315 I HA -0.153 4.054 4.170 0.062 0.000 0.251 315 I C 0.812 176.824 176.117 -0.174 0.000 1.133 315 I CA 1.519 62.751 61.300 -0.114 0.000 1.413 315 I CB -0.114 37.779 38.000 -0.179 0.000 1.073 315 I HN 0.101 nan 8.210 nan 0.000 0.424 316 W N 1.423 122.650 121.300 -0.122 0.000 3.086 316 W HA 0.370 5.067 4.660 0.061 0.000 0.436 316 W C 1.953 178.438 176.519 -0.056 0.000 0.939 316 W CA -0.356 56.938 57.345 -0.085 0.000 2.108 316 W CB 0.376 29.760 29.460 -0.128 0.000 1.093 316 W HN -0.007 nan 8.180 nan 0.000 0.783 317 S N -0.364 115.394 115.700 0.096 0.000 2.355 317 S HA -0.029 4.478 4.470 0.062 0.000 0.216 317 S C 2.189 176.811 174.600 0.035 0.000 1.037 317 S CA 1.266 59.519 58.200 0.089 0.000 0.955 317 S CB -0.685 62.574 63.200 0.099 0.000 0.877 317 S HN 0.432 nan 8.310 nan 0.000 0.488 318 G N 1.612 110.389 108.800 -0.037 0.000 2.475 318 G HA2 -0.244 3.754 3.960 0.062 0.000 0.220 318 G HA3 -0.244 3.754 3.960 0.062 0.000 0.220 318 G C 1.137 175.942 174.900 -0.158 0.000 1.125 318 G CA 1.145 46.190 45.100 -0.091 0.000 0.755 318 G HN 0.485 nan 8.290 nan 0.000 0.565 319 N N -0.343 118.252 118.700 -0.175 0.000 2.353 319 N HA 0.181 4.958 4.740 0.062 0.000 0.185 319 N C 1.747 177.320 175.510 0.105 0.000 1.098 319 N CA 0.633 53.514 53.050 -0.282 0.000 0.872 319 N CB 0.434 38.781 38.487 -0.235 0.000 0.970 319 N HN 0.239 nan 8.380 nan 0.000 0.467 320 G N -0.533 108.360 108.800 0.155 0.000 3.502 320 G HA2 0.086 4.084 3.960 0.062 0.000 0.267 320 G HA3 0.086 4.084 3.960 0.062 0.000 0.267 320 G C 0.113 175.107 174.900 0.155 0.000 1.090 320 G CA -0.266 44.952 45.100 0.196 0.000 0.795 320 G HN 0.264 nan 8.290 nan 0.000 0.535 321 S N -0.836 114.956 115.700 0.154 0.000 2.713 321 S HA 0.468 4.976 4.470 0.062 0.000 0.283 321 S C 1.252 175.929 174.600 0.128 0.000 1.161 321 S CA -0.413 57.860 58.200 0.122 0.000 0.999 321 S CB 2.329 65.587 63.200 0.096 0.000 1.039 321 S HN -0.048 nan 8.310 nan 0.000 0.548 322 K N 0.850 121.302 120.400 0.087 0.000 2.009 322 K HA -0.093 4.264 4.320 0.062 0.000 0.210 322 K C 2.007 178.645 176.600 0.064 0.000 1.049 322 K CA 2.107 58.433 56.287 0.065 0.000 0.929 322 K CB -0.607 31.921 32.500 0.048 0.000 0.714 322 K HN 0.742 nan 8.250 nan 0.000 0.440 323 E N -0.960 119.283 120.200 0.072 0.000 2.038 323 E HA -0.201 4.186 4.350 0.062 0.000 0.195 323 E C 1.888 178.531 176.600 0.070 0.000 1.000 323 E CA 1.607 58.045 56.400 0.062 0.000 0.803 323 E CB -0.444 29.296 29.700 0.067 0.000 0.750 323 E HN 0.378 nan 8.360 nan 0.000 0.448 324 Y N 0.454 120.764 120.300 0.017 0.000 2.097 324 Y HA -0.238 4.349 4.550 0.062 0.000 0.282 324 Y C 1.879 177.792 175.900 0.023 0.000 1.152 324 Y CA 1.313 59.424 58.100 0.019 0.000 1.136 324 Y CB -0.394 38.080 38.460 0.024 0.000 0.975 324 Y HN 0.043 nan 8.280 nan 0.000 0.498 325 L N 0.682 121.922 121.223 0.028 0.000 2.189 325 L HA -0.206 4.171 4.340 0.062 0.000 0.214 325 L C 2.336 179.136 176.870 -0.116 0.000 1.097 325 L CA 2.057 56.864 54.840 -0.054 0.000 0.764 325 L CB -1.049 41.032 42.059 0.036 0.000 0.900 325 L HN 0.358 nan 8.230 nan 0.000 0.436 326 E N -0.323 119.829 120.200 -0.080 0.000 2.005 326 E HA -0.214 4.174 4.350 0.062 0.000 0.191 326 E C 2.390 178.929 176.600 -0.101 0.000 0.987 326 E CA 0.962 57.328 56.400 -0.058 0.000 0.814 326 E CB -0.206 29.480 29.700 -0.023 0.000 0.772 326 E HN 0.205 nan 8.360 nan 0.000 0.453 327 R N 0.342 120.765 120.500 -0.128 0.000 2.276 327 R HA -0.140 4.237 4.340 0.062 0.000 0.243 327 R C 1.870 178.059 176.300 -0.185 0.000 1.161 327 R CA 1.709 57.730 56.100 -0.133 0.000 1.007 327 R CB -0.499 29.737 30.300 -0.108 0.000 0.867 327 R HN 0.520 nan 8.270 nan 0.000 0.472 328 I N -5.250 115.152 120.570 -0.280 0.000 4.018 328 I HA 0.460 4.667 4.170 0.062 0.000 0.337 328 I C 0.759 176.794 176.117 -0.136 0.000 1.327 328 I CA 0.288 61.436 61.300 -0.253 0.000 1.100 328 I CB 1.072 38.820 38.000 -0.420 0.000 1.025 328 I HN 0.128 nan 8.210 nan 0.000 0.396 329 G N 2.412 111.156 108.800 -0.094 0.000 2.130 329 G HA2 -0.188 3.810 3.960 0.062 0.000 0.216 329 G HA3 -0.188 3.810 3.960 0.062 0.000 0.216 329 G C 0.063 174.981 174.900 0.030 0.000 0.999 329 G CA 0.109 45.193 45.100 -0.028 0.000 0.686 329 G HN 0.376 nan 8.290 nan 0.000 0.515 330 L N 0.648 121.874 121.223 0.005 0.000 3.209 330 L HA 0.388 4.766 4.340 0.062 0.000 0.279 330 L C 2.156 179.022 176.870 -0.006 0.000 1.301 330 L CA 0.142 55.003 54.840 0.035 0.000 1.004 330 L CB 0.277 42.310 42.059 -0.043 0.000 1.402 330 L HN 0.205 nan 8.230 nan 0.000 0.577 331 G N 0.177 109.018 108.800 0.068 0.000 2.442 331 G HA2 -0.286 3.711 3.960 0.062 0.000 0.219 331 G HA3 -0.286 3.711 3.960 0.062 0.000 0.219 331 G C 1.335 176.268 174.900 0.054 0.000 1.141 331 G CA 0.776 45.904 45.100 0.047 0.000 0.763 331 G HN 0.706 nan 8.290 nan 0.000 0.554 332 H N -0.092 118.981 119.070 0.006 0.000 2.562 332 H HA 0.222 4.815 4.556 0.062 0.000 0.274 332 H C 0.656 176.000 175.328 0.027 0.000 1.038 332 H CA 0.257 56.313 56.048 0.013 0.000 1.161 332 H CB -0.120 29.646 29.762 0.007 0.000 1.318 332 H HN 0.192 nan 8.280 nan 0.000 0.617 333 R N 1.529 121.840 120.500 -0.315 0.000 2.460 333 R HA 0.163 4.541 4.340 0.062 0.000 0.303 333 R C -0.405 175.851 176.300 -0.073 0.000 0.968 333 R CA -0.731 55.208 56.100 -0.269 0.000 0.889 333 R CB 1.153 31.277 30.300 -0.293 0.000 1.123 333 R HN 0.370 nan 8.270 nan 0.000 0.455 334 E N 2.053 122.240 120.200 -0.021 0.000 2.437 334 E HA -0.110 4.277 4.350 0.062 0.000 0.263 334 E C -0.791 175.833 176.600 0.041 0.000 1.030 334 E CA 0.054 56.474 56.400 0.034 0.000 0.934 334 E CB 0.586 30.334 29.700 0.079 0.000 0.943 334 E HN 0.621 nan 8.360 nan 0.000 0.444 335 E N 3.156 123.390 120.200 0.057 0.000 2.608 335 E HA -0.196 4.191 4.350 0.062 0.000 0.259 335 E C -0.349 176.298 176.600 0.078 0.000 0.951 335 E CA 1.344 57.784 56.400 0.068 0.000 0.945 335 E CB -0.060 29.682 29.700 0.069 0.000 0.916 335 E HN 0.729 nan 8.360 nan 0.000 0.477 336 N N 1.963 120.717 118.700 0.091 0.000 2.828 336 N HA -0.226 4.551 4.740 0.062 0.000 0.248 336 N C -1.144 174.419 175.510 0.088 0.000 1.044 336 N CA 0.782 53.895 53.050 0.105 0.000 0.851 336 N CB -0.529 38.018 38.487 0.100 0.000 1.136 336 N HN 0.563 nan 8.380 nan 0.000 0.572 337 D N 1.003 121.441 120.400 0.063 0.000 2.348 337 D HA 0.101 4.779 4.640 0.062 0.000 0.259 337 D C 0.935 177.270 176.300 0.058 0.000 1.296 337 D CA 0.117 54.149 54.000 0.053 0.000 0.931 337 D CB 0.473 41.299 40.800 0.043 0.000 1.067 337 D HN 0.325 nan 8.370 nan 0.000 0.503 338 L N 2.863 124.113 121.223 0.046 0.000 2.446 338 L HA 0.196 4.573 4.340 0.062 0.000 0.219 338 L C 1.499 178.302 176.870 -0.111 0.000 1.116 338 L CA 0.425 55.290 54.840 0.041 0.000 0.844 338 L CB -0.256 41.850 42.059 0.079 0.000 0.970 338 L HN 0.612 nan 8.230 nan 0.000 0.457 339 G N 0.298 108.925 108.800 -0.289 0.000 2.566 339 G HA2 -0.145 3.852 3.960 0.062 0.000 0.599 339 G HA3 -0.145 3.852 3.960 0.062 0.000 0.599 339 G C -2.691 171.552 174.900 -1.095 0.000 1.292 339 G CA -0.607 44.024 45.100 -0.782 0.000 0.922 339 G HN -0.089 nan 8.290 nan 0.000 0.514 340 P HA 0.263 nan 4.420 nan 0.000 0.226 340 P C 1.121 178.162 177.300 -0.432 0.000 1.783 340 P CA -0.047 62.483 63.100 -0.949 0.000 0.980 340 P CB -0.888 30.228 31.700 -0.974 0.000 1.967 341 I N -2.631 117.699 120.570 -0.400 0.000 3.128 341 I HA 0.086 4.293 4.170 0.062 0.000 0.196 341 I C 1.539 177.457 176.117 -0.332 0.000 1.391 341 I CA -0.509 60.577 61.300 -0.355 0.000 0.639 341 I CB -0.597 37.222 38.000 -0.301 0.000 1.842 341 I HN -0.145 nan 8.210 nan 0.000 0.971 342 Y N 0.969 121.039 120.300 -0.383 0.000 2.114 342 Y HA -0.142 4.446 4.550 0.063 0.000 0.282 342 Y C 2.665 178.072 175.900 -0.821 0.000 1.165 342 Y CA 2.440 60.150 58.100 -0.650 0.000 1.148 342 Y CB -0.966 36.722 38.460 -1.287 0.000 0.972 342 Y HN 0.685 nan 8.280 nan 0.000 0.504 343 G N -2.012 106.439 108.800 -0.582 0.000 2.453 343 G HA2 -0.206 3.791 3.960 0.062 0.000 0.215 343 G HA3 -0.206 3.791 3.960 0.062 0.000 0.215 343 G C 1.558 176.317 174.900 -0.236 0.000 1.147 343 G CA 0.226 44.995 45.100 -0.552 0.000 0.802 343 G HN 0.388 nan 8.290 nan 0.000 0.535 344 F N 1.486 121.269 119.950 -0.278 0.000 2.091 344 F HA -0.168 4.396 4.527 0.062 0.000 0.299 344 F C 2.941 178.702 175.800 -0.065 0.000 1.103 344 F CA 1.891 59.806 58.000 -0.142 0.000 1.228 344 F CB 0.195 39.059 39.000 -0.226 0.000 0.984 344 F HN 0.079 nan 8.300 nan 0.000 0.477 345 Q N -0.836 118.995 119.800 0.051 0.000 2.167 345 Q HA -0.207 4.170 4.340 0.062 0.000 0.202 345 Q C 2.033 178.212 176.000 0.299 0.000 0.970 345 Q CA 1.371 57.272 55.803 0.163 0.000 0.855 345 Q CB -0.924 27.956 28.738 0.235 0.000 0.911 345 Q HN 0.543 nan 8.270 nan 0.000 0.438 346 W N 1.038 122.315 121.300 -0.038 0.000 2.402 346 W HA -0.066 4.631 4.660 0.062 0.000 0.286 346 W C 1.874 178.292 176.519 -0.168 0.000 1.221 346 W CA 0.617 57.930 57.345 -0.054 0.000 1.257 346 W CB -0.085 29.344 29.460 -0.052 0.000 1.120 346 W HN 0.132 nan 8.180 nan 0.000 0.551 347 R N -1.808 118.607 120.500 -0.141 0.000 2.250 347 R HA 0.103 4.481 4.340 0.062 0.000 0.194 347 R C 0.183 175.965 176.300 -0.864 0.000 0.927 347 R CA 0.719 56.486 56.100 -0.556 0.000 1.052 347 R CB -0.493 29.309 30.300 -0.831 0.000 1.055 347 R HN 0.238 nan 8.270 nan 0.000 0.537 348 H N -1.093 117.733 119.070 -0.406 0.000 2.901 348 H HA 0.114 4.707 4.556 0.062 0.000 0.227 348 H C -0.899 174.160 175.328 -0.447 0.000 1.390 348 H CA -0.954 54.742 56.048 -0.586 0.000 1.120 348 H CB -0.508 28.505 29.762 -1.248 0.000 2.131 348 H HN -0.017 nan 8.280 nan 0.000 0.549 349 Y N 2.811 123.014 120.300 -0.161 0.000 2.865 349 Y HA -0.195 4.392 4.550 0.062 0.000 0.338 349 Y C 0.957 176.873 175.900 0.026 0.000 1.269 349 Y CA 0.974 59.057 58.100 -0.027 0.000 1.585 349 Y CB 0.035 38.497 38.460 0.003 0.000 1.224 349 Y HN 0.435 nan 8.280 nan 0.000 0.554 350 N N 1.771 120.168 118.700 -0.505 0.000 2.909 350 N HA -0.170 4.607 4.740 0.062 0.000 0.242 350 N C 0.177 175.696 175.510 0.016 0.000 0.975 350 N CA 1.072 53.975 53.050 -0.244 0.000 0.921 350 N CB -1.300 37.123 38.487 -0.106 0.000 1.112 350 N HN 0.892 nan 8.380 nan 0.000 0.581 351 G N 0.325 109.204 108.800 0.130 0.000 2.636 351 G HA2 0.241 4.239 3.960 0.062 0.000 0.246 351 G HA3 0.241 4.239 3.960 0.062 0.000 0.246 351 G C -0.189 174.886 174.900 0.292 0.000 1.216 351 G CA -0.245 44.992 45.100 0.229 0.000 0.854 351 G HN 0.330 nan 8.290 nan 0.000 0.572 352 E N -0.168 120.168 120.200 0.228 0.000 2.223 352 E HA 0.087 4.474 4.350 0.062 0.000 0.282 352 E C -1.076 175.606 176.600 0.138 0.000 1.046 352 E CA -0.516 55.975 56.400 0.151 0.000 0.857 352 E CB 0.407 30.172 29.700 0.109 0.000 1.055 352 E HN 0.394 nan 8.360 nan 0.000 0.409 353 Y N 6.230 126.429 120.300 -0.168 0.000 2.624 353 Y HA 0.047 4.634 4.550 0.062 0.000 0.354 353 Y C 0.721 176.584 175.900 -0.063 0.000 1.051 353 Y CA 0.237 58.132 58.100 -0.341 0.000 1.377 353 Y CB 0.260 38.381 38.460 -0.565 0.000 1.168 353 Y HN 0.547 nan 8.280 nan 0.000 0.525 354 K N 1.959 122.203 120.400 -0.261 0.000 2.015 354 K HA 0.058 4.415 4.320 0.062 0.000 0.215 354 K C 0.521 176.867 176.600 -0.422 0.000 1.027 354 K CA 1.311 57.461 56.287 -0.228 0.000 0.960 354 K CB -0.271 32.138 32.500 -0.151 0.000 0.798 354 K HN 0.610 nan 8.250 nan 0.000 0.447 355 T N -2.440 111.852 114.554 -0.436 0.000 2.838 355 T HA 0.284 4.671 4.350 0.062 0.000 0.292 355 T C 0.786 175.275 174.700 -0.351 0.000 1.113 355 T CA -0.840 61.024 62.100 -0.394 0.000 1.008 355 T CB 1.329 70.132 68.868 -0.107 0.000 1.259 355 T HN 0.341 nan 8.240 nan 0.000 0.520 356 M N -0.168 119.335 119.600 -0.161 0.000 2.686 356 M HA 0.159 4.676 4.480 0.062 0.000 0.246 356 M C 0.657 176.847 176.300 -0.182 0.000 1.096 356 M CA 1.216 56.474 55.300 -0.072 0.000 1.076 356 M CB -0.859 31.684 32.600 -0.096 0.000 1.504 356 M HN 0.759 nan 8.290 nan 0.000 0.524 357 H N 0.017 119.074 119.070 -0.021 0.000 2.729 357 H HA 0.245 4.838 4.556 0.062 0.000 0.263 357 H C -0.303 174.949 175.328 -0.126 0.000 0.961 357 H CA -0.312 55.715 56.048 -0.036 0.000 1.217 357 H CB 0.411 30.155 29.762 -0.030 0.000 1.447 357 H HN 0.427 nan 8.280 nan 0.000 0.496 358 D N 0.717 121.013 120.400 -0.175 0.000 2.378 358 D HA 0.021 4.698 4.640 0.062 0.000 0.238 358 D C -0.055 175.938 176.300 -0.513 0.000 1.180 358 D CA 0.263 54.008 54.000 -0.425 0.000 0.895 358 D CB 0.696 41.069 40.800 -0.712 0.000 1.192 358 D HN 0.311 nan 8.370 nan 0.000 0.438 359 D N -0.348 119.802 120.400 -0.417 0.000 2.249 359 D HA 0.112 4.790 4.640 0.062 0.000 0.246 359 D C -0.772 175.287 176.300 -0.402 0.000 1.114 359 D CA -0.423 53.407 54.000 -0.285 0.000 0.854 359 D CB 0.383 41.112 40.800 -0.119 0.000 1.132 359 D HN 0.335 nan 8.370 nan 0.000 0.461 360 Y N 2.085 122.318 120.300 -0.112 0.000 2.571 360 Y HA 0.170 4.757 4.550 0.062 0.000 0.275 360 Y C 1.226 176.979 175.900 -0.245 0.000 1.179 360 Y CA -0.457 57.493 58.100 -0.248 0.000 1.242 360 Y CB 0.089 38.250 38.460 -0.499 0.000 1.126 360 Y HN 0.382 nan 8.280 nan 0.000 0.524 361 T N 0.022 114.595 114.554 0.031 0.000 2.891 361 T HA 0.245 4.632 4.350 0.062 0.000 0.296 361 T C 1.440 176.186 174.700 0.077 0.000 1.025 361 T CA 1.574 63.725 62.100 0.085 0.000 1.149 361 T CB -0.010 68.894 68.868 0.061 0.000 1.007 361 T HN 0.883 nan 8.240 nan 0.000 0.528 362 G N 2.709 111.579 108.800 0.116 0.000 2.205 362 G HA2 -0.232 3.765 3.960 0.062 0.000 0.261 362 G HA3 -0.232 3.765 3.960 0.062 0.000 0.261 362 G C 0.371 175.332 174.900 0.102 0.000 0.980 362 G CA 0.222 45.378 45.100 0.092 0.000 0.632 362 G HN 1.385 nan 8.290 nan 0.000 0.533 363 V N 0.709 120.694 119.914 0.118 0.000 2.567 363 V HA 0.774 4.931 4.120 0.062 0.000 0.289 363 V C 0.979 177.157 176.094 0.140 0.000 1.049 363 V CA 1.299 63.670 62.300 0.118 0.000 0.969 363 V CB 1.074 32.984 31.823 0.145 0.000 0.995 363 V HN 2.405 nan 8.190 nan 0.000 0.471 364 G N 4.014 112.878 108.800 0.108 0.000 2.846 364 G HA2 -0.117 3.880 3.960 0.062 0.000 0.660 364 G HA3 -0.117 3.880 3.960 0.062 0.000 0.660 364 G C -0.629 174.325 174.900 0.091 0.000 1.464 364 G CA -0.407 44.746 45.100 0.089 0.000 0.891 364 G HN 1.514 nan 8.290 nan 0.000 0.552 365 V N 1.442 121.426 119.914 0.116 0.000 2.455 365 V HA 0.298 4.455 4.120 0.062 0.000 0.273 365 V C 0.588 176.702 176.094 0.033 0.000 1.045 365 V CA 0.425 62.778 62.300 0.089 0.000 0.976 365 V CB 1.552 33.442 31.823 0.112 0.000 0.993 365 V HN 0.783 nan 8.190 nan 0.000 0.475 366 D N 4.479 124.875 120.400 -0.006 0.000 2.453 366 D HA 0.144 4.821 4.640 0.062 0.000 0.223 366 D C 1.136 177.413 176.300 -0.038 0.000 1.183 366 D CA 0.129 54.093 54.000 -0.059 0.000 0.933 366 D CB 0.948 41.714 40.800 -0.057 0.000 1.038 366 D HN 0.603 nan 8.370 nan 0.000 0.513 367 Q N 1.790 121.571 119.800 -0.031 0.000 2.079 367 Q HA -0.150 4.227 4.340 0.062 0.000 0.200 367 Q C 1.711 177.667 176.000 -0.074 0.000 0.974 367 Q CA 0.768 56.540 55.803 -0.051 0.000 0.840 367 Q CB 0.109 28.811 28.738 -0.060 0.000 0.898 367 Q HN 0.418 nan 8.270 nan 0.000 0.430 368 L N 0.764 121.947 121.223 -0.066 0.000 2.131 368 L HA -0.115 4.262 4.340 0.062 0.000 0.210 368 L C 2.091 178.923 176.870 -0.063 0.000 1.092 368 L CA 1.824 56.611 54.840 -0.088 0.000 0.759 368 L CB -0.664 41.388 42.059 -0.013 0.000 0.903 368 L HN 0.134 nan 8.230 nan 0.000 0.435 369 A N -1.026 121.770 122.820 -0.040 0.000 1.897 369 A HA -0.202 4.156 4.320 0.062 0.000 0.215 369 A C 2.432 180.002 177.584 -0.023 0.000 1.181 369 A CA 1.679 53.701 52.037 -0.026 0.000 0.620 369 A CB -0.437 18.553 19.000 -0.017 0.000 0.821 369 A HN 0.427 nan 8.150 nan 0.000 0.443 370 K N -0.535 119.849 120.400 -0.025 0.000 2.057 370 K HA 0.019 4.376 4.320 0.062 0.000 0.206 370 K C 1.956 178.554 176.600 -0.004 0.000 1.050 370 K CA 0.887 57.166 56.287 -0.014 0.000 0.935 370 K CB -0.272 32.216 32.500 -0.020 0.000 0.715 370 K HN 0.472 nan 8.250 nan 0.000 0.439 371 L N 1.187 122.394 121.223 -0.027 0.000 1.963 371 L HA -0.288 4.089 4.340 0.062 0.000 0.220 371 L C 2.228 179.093 176.870 -0.008 0.000 1.076 371 L CA 1.773 56.598 54.840 -0.025 0.000 0.772 371 L CB -0.375 41.602 42.059 -0.137 0.000 0.892 371 L HN 0.281 nan 8.230 nan 0.000 0.435 372 I N -0.354 120.192 120.570 -0.040 0.000 2.151 372 I HA -0.326 3.881 4.170 0.062 0.000 0.243 372 I C 2.532 178.654 176.117 0.009 0.000 1.080 372 I CA 1.239 62.525 61.300 -0.024 0.000 1.339 372 I CB -0.426 37.556 38.000 -0.030 0.000 1.039 372 I HN 0.334 nan 8.210 nan 0.000 0.409 373 E N 0.205 120.413 120.200 0.013 0.000 2.160 373 E HA -0.182 4.205 4.350 0.062 0.000 0.195 373 E C 2.239 178.873 176.600 0.056 0.000 0.991 373 E CA 1.525 57.940 56.400 0.024 0.000 0.810 373 E CB -0.396 29.313 29.700 0.015 0.000 0.742 373 E HN 0.454 nan 8.360 nan 0.000 0.466 374 T N 1.025 115.634 114.554 0.090 0.000 2.894 374 T HA 0.065 4.452 4.350 0.062 0.000 0.258 374 T C 2.067 176.925 174.700 0.263 0.000 1.043 374 T CA 0.218 62.419 62.100 0.168 0.000 1.141 374 T CB -0.006 68.974 68.868 0.187 0.000 0.873 374 T HN 0.058 nan 8.240 nan 0.000 0.449 375 L N 0.730 122.055 121.223 0.169 0.000 2.079 375 L HA -0.115 4.262 4.340 0.062 0.000 0.210 375 L C 2.645 179.615 176.870 0.167 0.000 1.081 375 L CA 1.364 56.227 54.840 0.038 0.000 0.752 375 L CB -0.462 41.614 42.059 0.028 0.000 0.896 375 L HN 0.197 nan 8.230 nan 0.000 0.433 376 K N -0.228 120.240 120.400 0.113 0.000 2.044 376 K HA -0.045 4.312 4.320 0.062 0.000 0.204 376 K C 1.668 178.317 176.600 0.081 0.000 1.049 376 K CA 1.116 57.446 56.287 0.071 0.000 0.945 376 K CB -0.090 32.414 32.500 0.007 0.000 0.724 376 K HN 0.359 nan 8.250 nan 0.000 0.440 377 N N 0.471 119.218 118.700 0.078 0.000 2.415 377 N HA -0.036 4.741 4.740 0.062 0.000 0.174 377 N C 0.256 175.811 175.510 0.075 0.000 1.048 377 N CA 0.634 53.721 53.050 0.062 0.000 0.895 377 N CB 0.188 38.700 38.487 0.042 0.000 1.036 377 N HN 0.041 nan 8.380 nan 0.000 0.449 378 N N 0.788 119.556 118.700 0.114 0.000 2.599 378 N HA 0.199 4.977 4.740 0.062 0.000 0.309 378 N C -1.891 173.732 175.510 0.189 0.000 1.743 378 N CA -1.497 51.624 53.050 0.118 0.000 0.918 378 N CB 1.156 39.691 38.487 0.081 0.000 1.339 378 N HN 0.030 nan 8.380 nan 0.000 0.493 379 P HA -0.241 nan 4.420 nan 0.000 0.218 379 P C 0.490 177.798 177.300 0.014 0.000 1.154 379 P CA 1.499 64.607 63.100 0.013 0.000 0.872 379 P CB 0.380 32.069 31.700 -0.019 0.000 0.790 380 K N -0.365 120.047 120.400 0.020 0.000 2.444 380 K HA 0.021 4.379 4.320 0.062 0.000 0.193 380 K C 0.628 177.256 176.600 0.047 0.000 1.024 380 K CA -0.053 56.219 56.287 -0.023 0.000 1.077 380 K CB -0.333 32.147 32.500 -0.034 0.000 0.833 380 K HN 0.258 nan 8.250 nan 0.000 0.517 381 D N 0.848 121.311 120.400 0.105 0.000 2.382 381 D HA -0.031 4.646 4.640 0.062 0.000 0.240 381 D C 0.208 176.470 176.300 -0.064 0.000 1.146 381 D CA 0.027 54.015 54.000 -0.019 0.000 0.897 381 D CB 0.779 41.521 40.800 -0.097 0.000 1.197 381 D HN -0.112 nan 8.370 nan 0.000 0.432 382 R N 1.691 122.140 120.500 -0.085 0.000 2.586 382 R HA 0.267 4.644 4.340 0.062 0.000 0.306 382 R C 0.346 176.595 176.300 -0.085 0.000 1.079 382 R CA -0.068 56.022 56.100 -0.017 0.000 1.083 382 R CB 0.364 30.683 30.300 0.032 0.000 1.306 382 R HN 0.254 nan 8.270 nan 0.000 0.567 383 R N -0.120 120.203 120.500 -0.295 0.000 2.629 383 R HA 0.141 4.519 4.340 0.062 0.000 0.408 383 R C -0.639 175.523 176.300 -0.229 0.000 1.057 383 R CA -0.198 55.774 56.100 -0.213 0.000 1.119 383 R CB 0.502 30.693 30.300 -0.181 0.000 1.403 383 R HN 0.244 nan 8.270 nan 0.000 0.576 384 H N 0.885 119.996 119.070 0.068 0.000 3.205 384 H HA 0.189 4.783 4.556 0.064 0.000 0.262 384 H C -0.186 175.244 175.328 0.170 0.000 1.333 384 H CA 0.329 56.441 56.048 0.107 0.000 1.499 384 H CB 0.163 30.015 29.762 0.149 0.000 1.609 384 H HN 0.092 nan 8.280 nan 0.000 0.498 385 I N 3.742 124.414 120.570 0.170 0.000 2.533 385 I HA 0.112 4.320 4.170 0.062 0.000 0.290 385 I C -0.898 175.266 176.117 0.077 0.000 1.056 385 I CA -0.818 60.558 61.300 0.127 0.000 1.057 385 I CB 2.579 40.602 38.000 0.038 0.000 1.240 385 I HN 0.220 nan 8.210 nan 0.000 0.423 386 L N 6.115 127.402 121.223 0.108 0.000 2.333 386 L HA 0.658 5.035 4.340 0.062 0.000 0.280 386 L C -0.454 176.437 176.870 0.034 0.000 1.004 386 L CA 0.174 55.007 54.840 -0.013 0.000 0.820 386 L CB 1.874 43.890 42.059 -0.071 0.000 1.247 386 L HN 0.551 nan 8.230 nan 0.000 0.416 387 T N 2.868 117.440 114.554 0.031 0.000 2.893 387 T HA 0.775 5.162 4.350 0.062 0.000 0.291 387 T C 0.122 175.001 174.700 0.298 0.000 1.028 387 T CA 0.280 62.465 62.100 0.141 0.000 0.995 387 T CB 1.747 70.642 68.868 0.045 0.000 1.051 387 T HN 0.709 nan 8.240 nan 0.000 0.470 388 A N 2.941 126.001 122.820 0.399 0.000 2.474 388 A HA 0.278 4.635 4.320 0.062 0.000 0.221 388 A C 0.380 178.176 177.584 0.354 0.000 1.298 388 A CA -0.493 51.792 52.037 0.413 0.000 1.008 388 A CB 0.172 19.427 19.000 0.425 0.000 1.217 388 A HN 0.798 nan 8.150 nan 0.000 0.553 389 W N 2.540 123.954 121.300 0.189 0.000 2.585 389 W HA 0.287 4.984 4.660 0.062 0.000 0.337 389 W C -0.781 175.856 176.519 0.196 0.000 1.226 389 W CA -0.098 57.333 57.345 0.143 0.000 1.463 389 W CB 0.331 29.866 29.460 0.125 0.000 1.458 389 W HN 0.242 nan 8.180 nan 0.000 0.458 390 N N 8.320 126.902 118.700 -0.197 0.000 2.696 390 N HA 0.186 4.963 4.740 0.062 0.000 0.246 390 N C -1.515 173.771 175.510 -0.374 0.000 1.057 390 N CA -2.022 50.928 53.050 -0.165 0.000 0.867 390 N CB 1.389 39.721 38.487 -0.259 0.000 1.141 390 N HN 0.139 nan 8.380 nan 0.000 0.517 391 P HA -0.106 nan 4.420 nan 0.000 0.217 391 P C 1.033 178.211 177.300 -0.203 0.000 1.148 391 P CA 1.022 63.944 63.100 -0.297 0.000 0.828 391 P CB 0.416 32.059 31.700 -0.095 0.000 0.783 392 S N -0.787 114.821 115.700 -0.154 0.000 2.447 392 S HA 0.004 4.512 4.470 0.062 0.000 0.233 392 S C 1.738 176.245 174.600 -0.155 0.000 1.006 392 S CA 1.173 59.297 58.200 -0.125 0.000 0.957 392 S CB -0.399 62.742 63.200 -0.098 0.000 0.773 392 S HN 0.236 nan 8.310 nan 0.000 0.507 393 A N -0.140 122.550 122.820 -0.217 0.000 2.538 393 A HA 0.477 4.834 4.320 0.062 0.000 0.269 393 A C 1.443 178.879 177.584 -0.246 0.000 1.231 393 A CA -0.273 51.632 52.037 -0.221 0.000 0.948 393 A CB -0.058 18.799 19.000 -0.239 0.000 1.110 393 A HN 0.374 nan 8.150 nan 0.000 0.529 394 L N 0.324 121.385 121.223 -0.270 0.000 2.027 394 L HA -0.169 4.208 4.340 0.062 0.000 0.206 394 L C 2.994 179.760 176.870 -0.173 0.000 1.074 394 L CA 1.822 56.496 54.840 -0.277 0.000 0.745 394 L CB -0.563 41.295 42.059 -0.334 0.000 0.898 394 L HN 0.585 nan 8.230 nan 0.000 0.433 395 S N -0.220 115.399 115.700 -0.134 0.000 2.383 395 S HA -0.252 4.255 4.470 0.062 0.000 0.229 395 S C 1.758 176.312 174.600 -0.077 0.000 1.030 395 S CA 1.064 59.213 58.200 -0.085 0.000 1.002 395 S CB -0.542 62.618 63.200 -0.066 0.000 0.829 395 S HN 0.528 nan 8.310 nan 0.000 0.467 396 Q N 0.269 120.005 119.800 -0.106 0.000 2.482 396 Q HA 0.242 4.619 4.340 0.062 0.000 0.209 396 Q C 0.200 176.096 176.000 -0.173 0.000 0.961 396 Q CA 0.298 56.034 55.803 -0.112 0.000 0.945 396 Q CB -0.309 28.347 28.738 -0.137 0.000 1.012 396 Q HN 0.611 nan 8.270 nan 0.000 0.515 397 M N -0.076 119.427 119.600 -0.162 0.000 2.233 397 M HA 0.251 4.768 4.480 0.062 0.000 0.355 397 M C 0.946 177.236 176.300 -0.016 0.000 1.191 397 M CA -0.333 54.874 55.300 -0.154 0.000 1.101 397 M CB 1.379 33.876 32.600 -0.172 0.000 1.592 397 M HN 0.053 nan 8.290 nan 0.000 0.461 398 A N 3.592 126.446 122.820 0.057 0.000 1.978 398 A HA 0.013 4.370 4.320 0.062 0.000 0.220 398 A C 0.434 178.217 177.584 0.331 0.000 1.170 398 A CA 1.463 53.646 52.037 0.244 0.000 0.636 398 A CB 0.049 19.239 19.000 0.317 0.000 0.810 398 A HN 0.601 nan 8.150 nan 0.000 0.448 399 L N -1.466 119.898 121.223 0.234 0.000 2.565 399 L HA 0.471 4.848 4.340 0.062 0.000 0.261 399 L C -2.991 173.945 176.870 0.111 0.000 0.932 399 L CA -1.872 53.097 54.840 0.214 0.000 0.878 399 L CB 2.158 44.369 42.059 0.253 0.000 1.333 399 L HN -0.175 nan 8.230 nan 0.000 0.409 400 P HA 0.303 nan 4.420 nan 0.000 0.276 400 P C -2.556 174.816 177.300 0.121 0.000 1.230 400 P CA -1.036 62.087 63.100 0.039 0.000 0.776 400 P CB -0.082 31.680 31.700 0.103 0.000 0.888 401 P HA -0.052 nan 4.420 nan 0.000 0.265 401 P C -0.027 177.463 177.300 0.315 0.000 1.187 401 P CA 0.166 63.193 63.100 -0.122 0.000 0.766 401 P CB 0.617 32.158 31.700 -0.265 0.000 0.820 402 C N 0.865 120.429 119.300 0.439 0.000 2.520 402 C HA 0.051 4.548 4.460 0.062 0.000 0.291 402 C C 1.208 176.432 174.990 0.390 0.000 1.364 402 C CA 0.207 59.457 59.018 0.387 0.000 1.781 402 C CB -1.786 26.195 27.740 0.401 0.000 2.171 402 C HN 0.683 nan 8.230 nan 0.000 0.516 403 H N 0.247 119.606 119.070 0.482 0.000 3.067 403 H HA 0.458 5.052 4.556 0.063 0.000 0.265 403 H C 0.561 176.188 175.328 0.499 0.000 1.234 403 H CA -0.426 55.846 56.048 0.373 0.000 1.452 403 H CB 0.305 30.268 29.762 0.336 0.000 1.527 403 H HN -0.008 nan 8.280 nan 0.000 0.486 404 V N 3.265 123.416 119.914 0.395 0.000 2.575 404 V HA 0.065 4.223 4.120 0.062 0.000 0.242 404 V C 0.565 176.864 176.094 0.341 0.000 1.045 404 V CA 0.599 63.123 62.300 0.373 0.000 1.065 404 V CB 0.085 32.057 31.823 0.248 0.000 0.717 404 V HN 0.689 nan 8.190 nan 0.000 0.467 405 L N -0.026 121.368 121.223 0.285 0.000 2.472 405 L HA 0.643 5.020 4.340 0.062 0.000 0.260 405 L C -0.954 175.996 176.870 0.134 0.000 0.963 405 L CA -0.068 54.893 54.840 0.202 0.000 0.829 405 L CB 2.319 44.462 42.059 0.140 0.000 1.348 405 L HN 0.172 nan 8.230 nan 0.000 0.408 406 S N 2.787 118.541 115.700 0.090 0.000 2.549 406 S HA 0.661 5.168 4.470 0.062 0.000 0.280 406 S C -1.239 173.301 174.600 -0.099 0.000 1.109 406 S CA -0.759 57.411 58.200 -0.051 0.000 0.905 406 S CB 2.117 65.291 63.200 -0.043 0.000 1.081 406 S HN 0.756 nan 8.310 nan 0.000 0.477 407 Q N 0.622 120.227 119.800 -0.326 0.000 2.413 407 Q HA 0.647 5.024 4.340 0.062 0.000 0.276 407 Q C -2.014 173.643 176.000 -0.572 0.000 1.099 407 Q CA -0.782 54.901 55.803 -0.200 0.000 0.814 407 Q CB 1.738 30.456 28.738 -0.034 0.000 1.379 407 Q HN 0.823 nan 8.270 nan 0.000 0.436 408 Y N 0.443 120.827 120.300 0.140 0.000 2.576 408 Y HA 0.552 5.138 4.550 0.060 0.000 0.346 408 Y C -1.377 174.609 175.900 0.143 0.000 1.018 408 Y CA -0.832 57.332 58.100 0.106 0.000 1.050 408 Y CB 1.983 40.463 38.460 0.035 0.000 1.280 408 Y HN 0.592 nan 8.280 nan 0.000 0.474 409 Y N 0.664 120.992 120.300 0.046 0.000 2.313 409 Y HA 0.557 5.143 4.550 0.060 0.000 0.320 409 Y C -1.892 173.938 175.900 -0.117 0.000 1.171 409 Y CA -1.037 57.049 58.100 -0.023 0.000 1.093 409 Y CB 1.111 39.571 38.460 0.001 0.000 1.224 409 Y HN 0.398 nan 8.280 nan 0.000 0.421 410 V N 6.117 125.666 119.914 -0.609 0.000 2.368 410 V HA 0.230 4.387 4.120 0.062 0.000 0.266 410 V C 0.566 176.313 176.094 -0.578 0.000 1.045 410 V CA -0.080 61.865 62.300 -0.591 0.000 0.899 410 V CB 0.742 32.158 31.823 -0.679 0.000 1.006 410 V HN 0.862 nan 8.190 nan 0.000 0.470 411 T N 1.385 115.795 114.554 -0.239 0.000 2.802 411 T HA 0.052 4.439 4.350 0.062 0.000 0.305 411 T C 1.158 175.802 174.700 -0.094 0.000 1.053 411 T CA 0.042 62.120 62.100 -0.037 0.000 1.058 411 T CB 0.345 69.267 68.868 0.090 0.000 0.988 411 T HN 0.618 nan 8.240 nan 0.000 0.539 412 N N 0.922 119.612 118.700 -0.016 0.000 2.289 412 N HA -0.113 4.664 4.740 0.062 0.000 0.184 412 N C 0.586 176.097 175.510 0.002 0.000 1.016 412 N CA 1.136 54.179 53.050 -0.012 0.000 0.872 412 N CB -0.104 38.395 38.487 0.019 0.000 0.973 412 N HN 0.784 nan 8.380 nan 0.000 0.433 413 D N -0.025 120.384 120.400 0.016 0.000 2.460 413 D HA 0.030 4.707 4.640 0.062 0.000 0.229 413 D C -0.324 175.995 176.300 0.032 0.000 1.170 413 D CA -0.236 53.782 54.000 0.030 0.000 0.827 413 D CB -0.469 40.356 40.800 0.042 0.000 0.973 413 D HN -0.056 nan 8.370 nan 0.000 0.496 414 N N -0.874 117.823 118.700 -0.004 0.000 2.776 414 N HA -0.153 4.624 4.740 0.062 0.000 0.249 414 N C -0.847 174.667 175.510 0.007 0.000 1.111 414 N CA 0.489 53.543 53.050 0.007 0.000 0.711 414 N CB -2.083 36.508 38.487 0.174 0.000 1.065 414 N HN 0.378 nan 8.380 nan 0.000 0.556 415 C N 0.521 119.791 119.300 -0.049 0.000 2.397 415 C HA 0.680 5.178 4.460 0.062 0.000 0.343 415 C C 0.762 175.702 174.990 -0.084 0.000 1.188 415 C CA -0.946 58.070 59.018 -0.005 0.000 1.992 415 C CB 1.400 29.161 27.740 0.035 0.000 2.358 415 C HN 0.400 nan 8.230 nan 0.000 0.518 416 L N 2.457 123.676 121.223 -0.006 0.000 2.296 416 L HA 0.568 4.946 4.340 0.062 0.000 0.286 416 L C 0.017 176.944 176.870 0.094 0.000 1.023 416 L CA 0.821 55.667 54.840 0.010 0.000 0.812 416 L CB 1.160 43.277 42.059 0.097 0.000 1.223 416 L HN 0.762 nan 8.230 nan 0.000 0.421 417 S N 3.256 119.034 115.700 0.131 0.000 2.621 417 S HA 0.679 5.186 4.470 0.062 0.000 0.302 417 S C -1.267 173.386 174.600 0.089 0.000 1.093 417 S CA -0.568 57.696 58.200 0.106 0.000 1.017 417 S CB 1.583 64.836 63.200 0.087 0.000 1.077 417 S HN 0.825 nan 8.310 nan 0.000 0.517 418 C N 2.500 121.793 119.300 -0.013 0.000 2.547 418 C HA 0.634 5.131 4.460 0.062 0.000 0.313 418 C C -0.825 174.029 174.990 -0.226 0.000 1.191 418 C CA -0.716 58.180 59.018 -0.202 0.000 1.474 418 C CB -0.079 27.613 27.740 -0.080 0.000 2.081 418 C HN 1.008 nan 8.230 nan 0.000 0.476 419 N N 2.854 121.374 118.700 -0.299 0.000 2.314 419 N HA 0.752 5.529 4.740 0.062 0.000 0.304 419 N C -1.479 173.886 175.510 -0.243 0.000 1.073 419 N CA -0.575 52.353 53.050 -0.204 0.000 0.822 419 N CB 1.894 40.395 38.487 0.024 0.000 1.280 419 N HN 0.647 nan 8.380 nan 0.000 0.489 420 L N 2.229 123.311 121.223 -0.235 0.000 2.408 420 L HA 0.473 4.850 4.340 0.062 0.000 0.268 420 L C -1.843 175.021 176.870 -0.009 0.000 0.986 420 L CA -0.719 53.982 54.840 -0.232 0.000 0.820 420 L CB 1.321 43.047 42.059 -0.555 0.000 1.303 420 L HN 0.530 nan 8.230 nan 0.000 0.411 421 Y N 3.679 123.984 120.300 0.009 0.000 2.331 421 Y HA 0.558 5.145 4.550 0.062 0.000 0.338 421 Y C -0.683 175.252 175.900 0.059 0.000 0.976 421 Y CA -0.127 58.021 58.100 0.080 0.000 1.137 421 Y CB 1.252 39.750 38.460 0.063 0.000 1.172 421 Y HN 0.649 nan 8.280 nan 0.000 0.478 422 Q N 6.802 126.321 119.800 -0.469 0.000 2.413 422 Q HA 0.238 4.615 4.340 0.062 0.000 0.258 422 Q C 0.808 176.591 176.000 -0.362 0.000 1.037 422 Q CA -0.670 55.008 55.803 -0.209 0.000 0.764 422 Q CB 1.429 30.101 28.738 -0.109 0.000 1.217 422 Q HN 0.888 nan 8.270 nan 0.000 0.490 423 R N 0.602 121.063 120.500 -0.065 0.000 2.120 423 R HA -0.028 4.349 4.340 0.062 0.000 0.234 423 R C 0.672 177.028 176.300 0.094 0.000 1.123 423 R CA 1.115 57.261 56.100 0.076 0.000 0.975 423 R CB 0.193 30.552 30.300 0.100 0.000 0.866 423 R HN 0.289 nan 8.270 nan 0.000 0.446 424 S N -0.727 115.038 115.700 0.109 0.000 2.575 424 S HA 0.474 4.981 4.470 0.062 0.000 0.278 424 S C -1.581 173.095 174.600 0.127 0.000 1.139 424 S CA -0.682 57.628 58.200 0.183 0.000 0.954 424 S CB 2.008 65.354 63.200 0.244 0.000 1.054 424 S HN 0.395 nan 8.310 nan 0.000 0.483 425 C N 4.562 123.848 119.300 -0.023 0.000 2.716 425 C HA 0.544 5.041 4.460 0.062 0.000 0.366 425 C C -1.234 173.518 174.990 -0.396 0.000 1.073 425 C CA -0.573 58.381 59.018 -0.107 0.000 1.260 425 C CB 0.750 28.445 27.740 -0.074 0.000 1.755 425 C HN 0.980 nan 8.230 nan 0.000 0.475 426 D N 4.865 125.190 120.400 -0.124 0.000 2.352 426 D HA 0.163 4.840 4.640 0.062 0.000 0.245 426 D C 1.114 177.422 176.300 0.013 0.000 1.224 426 D CA -0.238 53.729 54.000 -0.055 0.000 0.879 426 D CB 0.882 41.819 40.800 0.229 0.000 1.057 426 D HN 0.519 nan 8.370 nan 0.000 0.491 427 L N 4.485 125.685 121.223 -0.038 0.000 1.989 427 L HA -0.033 4.345 4.340 0.062 0.000 0.211 427 L C 2.479 179.506 176.870 0.262 0.000 1.071 427 L CA 1.915 56.823 54.840 0.113 0.000 0.749 427 L CB -1.515 40.548 42.059 0.008 0.000 0.890 427 L HN 0.629 nan 8.230 nan 0.000 0.431 428 G N -1.048 107.905 108.800 0.256 0.000 2.529 428 G HA2 -0.269 3.728 3.960 0.062 0.000 0.219 428 G HA3 -0.269 3.728 3.960 0.062 0.000 0.219 428 G C 1.551 176.549 174.900 0.165 0.000 1.177 428 G CA 1.255 46.502 45.100 0.244 0.000 0.773 428 G HN 0.301 nan 8.290 nan 0.000 0.573 429 L N -0.294 121.039 121.223 0.184 0.000 2.519 429 L HA 0.391 4.768 4.340 0.062 0.000 0.194 429 L C 2.901 179.778 176.870 0.011 0.000 1.072 429 L CA 1.438 56.314 54.840 0.061 0.000 0.845 429 L CB -0.898 41.180 42.059 0.032 0.000 1.138 429 L HN 0.218 nan 8.230 nan 0.000 0.487 430 G N -1.825 107.007 108.800 0.053 0.000 2.421 430 G HA2 -0.186 3.811 3.960 0.062 0.000 0.217 430 G HA3 -0.186 3.811 3.960 0.062 0.000 0.217 430 G C 1.738 176.728 174.900 0.150 0.000 1.143 430 G CA 0.964 46.101 45.100 0.061 0.000 0.784 430 G HN 0.317 nan 8.290 nan 0.000 0.541 431 S N 1.311 117.095 115.700 0.140 0.000 2.359 431 S HA -0.069 4.438 4.470 0.062 0.000 0.224 431 S C 0.187 174.813 174.600 0.044 0.000 1.035 431 S CA 1.610 59.891 58.200 0.134 0.000 1.018 431 S CB -0.675 62.674 63.200 0.248 0.000 0.876 431 S HN 0.269 nan 8.310 nan 0.000 0.448 432 P HA -0.027 nan 4.420 nan 0.000 0.220 432 P C 0.800 178.107 177.300 0.011 0.000 1.148 432 P CA 0.839 63.853 63.100 -0.143 0.000 0.803 432 P CB -0.043 31.593 31.700 -0.108 0.000 0.782 433 F N -0.157 119.738 119.950 -0.091 0.000 2.163 433 F HA -0.068 4.497 4.527 0.064 0.000 0.297 433 F C 2.008 177.780 175.800 -0.047 0.000 1.094 433 F CA 1.359 59.326 58.000 -0.055 0.000 1.290 433 F CB -1.256 37.740 39.000 -0.007 0.000 1.017 433 F HN -0.068 nan 8.300 nan 0.000 0.483 434 N N 0.205 119.004 118.700 0.166 0.000 2.084 434 N HA -0.170 4.608 4.740 0.062 0.000 0.190 434 N C 1.896 177.432 175.510 0.043 0.000 1.030 434 N CA 1.360 54.484 53.050 0.123 0.000 0.849 434 N CB -0.178 38.366 38.487 0.096 0.000 1.012 434 N HN 0.146 nan 8.380 nan 0.000 0.423 435 I N 1.275 121.763 120.570 -0.136 0.000 2.099 435 I HA -0.306 3.901 4.170 0.062 0.000 0.239 435 I C 2.535 178.412 176.117 -0.400 0.000 1.066 435 I CA 1.245 62.318 61.300 -0.379 0.000 1.324 435 I CB -0.479 37.100 38.000 -0.701 0.000 1.037 435 I HN 0.157 nan 8.210 nan 0.000 0.401 436 A N -0.299 122.285 122.820 -0.393 0.000 1.877 436 A HA -0.252 4.105 4.320 0.062 0.000 0.216 436 A C 2.494 180.028 177.584 -0.083 0.000 1.186 436 A CA 2.312 54.146 52.037 -0.339 0.000 0.620 436 A CB -0.975 17.851 19.000 -0.290 0.000 0.822 436 A HN 0.396 nan 8.150 nan 0.000 0.443 437 S N -1.790 113.861 115.700 -0.081 0.000 2.359 437 S HA -0.204 4.303 4.470 0.062 0.000 0.223 437 S C 1.874 176.423 174.600 -0.085 0.000 1.039 437 S CA 1.899 60.060 58.200 -0.065 0.000 1.042 437 S CB -0.474 62.689 63.200 -0.061 0.000 0.915 437 S HN 0.636 nan 8.310 nan 0.000 0.439 438 Y N 1.088 121.383 120.300 -0.009 0.000 2.475 438 Y HA 0.272 4.858 4.550 0.061 0.000 0.289 438 Y C 2.414 178.336 175.900 0.036 0.000 1.121 438 Y CA 0.442 58.566 58.100 0.040 0.000 1.257 438 Y CB -0.464 37.996 38.460 0.001 0.000 1.026 438 Y HN 0.348 nan 8.280 nan 0.000 0.555 439 A N 0.379 123.250 122.820 0.084 0.000 1.877 439 A HA -0.188 4.170 4.320 0.062 0.000 0.216 439 A C 2.158 179.876 177.584 0.224 0.000 1.186 439 A CA 1.833 53.913 52.037 0.072 0.000 0.620 439 A CB -0.938 17.949 19.000 -0.188 0.000 0.822 439 A HN 0.461 nan 8.150 nan 0.000 0.443 440 I N -0.887 119.839 120.570 0.260 0.000 2.252 440 I HA -0.209 3.998 4.170 0.062 0.000 0.245 440 I C 2.433 178.618 176.117 0.115 0.000 1.102 440 I CA 1.172 62.588 61.300 0.194 0.000 1.385 440 I CB -0.260 37.843 38.000 0.171 0.000 1.064 440 I HN 0.422 nan 8.210 nan 0.000 0.414 441 L N 0.479 121.736 121.223 0.057 0.000 2.012 441 L HA -0.206 4.171 4.340 0.062 0.000 0.210 441 L C 2.463 179.375 176.870 0.071 0.000 1.073 441 L CA 2.202 57.054 54.840 0.020 0.000 0.748 441 L CB -1.063 40.975 42.059 -0.034 0.000 0.891 441 L HN 0.171 nan 8.230 nan 0.000 0.431 442 T N -0.193 114.458 114.554 0.161 0.000 2.720 442 T HA -0.232 4.156 4.350 0.062 0.000 0.268 442 T C 1.919 176.710 174.700 0.152 0.000 1.037 442 T CA 2.147 64.362 62.100 0.192 0.000 1.144 442 T CB -0.295 68.714 68.868 0.235 0.000 0.864 442 T HN 0.347 nan 8.240 nan 0.000 0.444 443 M N 0.193 119.885 119.600 0.154 0.000 2.086 443 M HA -0.039 4.478 4.480 0.062 0.000 0.261 443 M C 2.466 178.941 176.300 0.292 0.000 1.067 443 M CA 1.684 57.096 55.300 0.188 0.000 1.116 443 M CB -0.561 32.089 32.600 0.083 0.000 1.348 443 M HN 0.249 nan 8.290 nan 0.000 0.407 444 M N 0.246 119.944 119.600 0.163 0.000 2.065 444 M HA -0.241 4.276 4.480 0.062 0.000 0.259 444 M C 2.189 178.526 176.300 0.063 0.000 1.069 444 M CA 1.787 57.037 55.300 -0.083 0.000 1.110 444 M CB -0.706 31.662 32.600 -0.388 0.000 1.328 444 M HN 0.239 nan 8.290 nan 0.000 0.405 445 L N -0.086 121.157 121.223 0.034 0.000 2.043 445 L HA -0.253 4.124 4.340 0.062 0.000 0.212 445 L C 2.836 179.756 176.870 0.084 0.000 1.075 445 L CA 1.415 56.263 54.840 0.014 0.000 0.752 445 L CB -0.917 41.091 42.059 -0.085 0.000 0.891 445 L HN 0.363 nan 8.230 nan 0.000 0.432 446 A N -0.952 121.953 122.820 0.142 0.000 1.877 446 A HA -0.284 4.073 4.320 0.062 0.000 0.216 446 A C 2.270 179.936 177.584 0.137 0.000 1.186 446 A CA 1.844 53.996 52.037 0.193 0.000 0.620 446 A CB -0.607 18.513 19.000 0.201 0.000 0.822 446 A HN 0.478 nan 8.150 nan 0.000 0.443 447 Q N -0.435 119.471 119.800 0.177 0.000 2.030 447 Q HA -0.153 4.224 4.340 0.062 0.000 0.204 447 Q C 2.107 178.146 176.000 0.066 0.000 0.986 447 Q CA 2.136 58.037 55.803 0.164 0.000 0.843 447 Q CB -0.259 28.652 28.738 0.289 0.000 0.904 447 Q HN 0.416 nan 8.270 nan 0.000 0.420 448 V N -0.164 119.794 119.914 0.073 0.000 2.490 448 V HA -0.273 3.885 4.120 0.062 0.000 0.250 448 V C 1.947 178.006 176.094 -0.058 0.000 1.061 448 V CA 1.410 63.719 62.300 0.015 0.000 1.064 448 V CB -0.217 31.633 31.823 0.044 0.000 0.670 448 V HN 0.516 nan 8.190 nan 0.000 0.461 449 C N 0.026 119.267 119.300 -0.098 0.000 2.791 449 C HA 0.540 5.037 4.460 0.062 0.000 0.270 449 C C 1.751 176.386 174.990 -0.592 0.000 1.257 449 C CA 0.028 58.895 59.018 -0.252 0.000 1.699 449 C CB -0.696 26.964 27.740 -0.132 0.000 1.904 449 C HN 0.788 nan 8.230 nan 0.000 0.603 450 G N -0.085 108.470 108.800 -0.407 0.000 2.142 450 G HA2 -0.220 3.777 3.960 0.062 0.000 0.225 450 G HA3 -0.220 3.777 3.960 0.062 0.000 0.225 450 G C -0.320 174.324 174.900 -0.427 0.000 1.015 450 G CA -0.025 44.830 45.100 -0.408 0.000 0.716 450 G HN 0.585 nan 8.290 nan 0.000 0.508 451 Y N -0.683 119.636 120.300 0.031 0.000 2.693 451 Y HA 0.720 5.305 4.550 0.058 0.000 0.331 451 Y C 0.601 176.529 175.900 0.046 0.000 1.092 451 Y CA -1.379 56.739 58.100 0.029 0.000 1.131 451 Y CB 1.007 39.477 38.460 0.016 0.000 1.318 451 Y HN 0.029 nan 8.280 nan 0.000 0.510 452 E N 1.146 121.494 120.200 0.245 0.000 2.222 452 E HA 0.339 4.726 4.350 0.062 0.000 0.267 452 E C -2.749 173.924 176.600 0.123 0.000 0.963 452 E CA -2.166 54.321 56.400 0.146 0.000 0.837 452 E CB 1.392 31.156 29.700 0.107 0.000 1.183 452 E HN 0.187 nan 8.360 nan 0.000 0.403 453 P HA 0.059 nan 4.420 nan 0.000 0.271 453 P C -0.090 177.241 177.300 0.052 0.000 1.220 453 P CA 0.224 63.369 63.100 0.074 0.000 0.768 453 P CB 0.881 32.609 31.700 0.048 0.000 0.848 454 G N 2.779 111.608 108.800 0.049 0.000 2.968 454 G HA2 0.240 4.237 3.960 0.062 0.000 0.206 454 G HA3 0.240 4.237 3.960 0.062 0.000 0.206 454 G C -0.603 174.291 174.900 -0.009 0.000 2.051 454 G CA -0.119 44.998 45.100 0.027 0.000 0.773 454 G HN 0.471 nan 8.290 nan 0.000 0.741 455 E N -0.970 119.220 120.200 -0.016 0.000 2.312 455 E HA 0.556 4.943 4.350 0.062 0.000 0.267 455 E C -1.721 174.845 176.600 -0.056 0.000 0.894 455 E CA -0.734 55.627 56.400 -0.065 0.000 0.773 455 E CB 2.910 32.552 29.700 -0.097 0.000 1.241 455 E HN 0.210 nan 8.360 nan 0.000 0.432 456 L N 1.724 122.909 121.223 -0.064 0.000 2.319 456 L HA 0.672 5.049 4.340 0.062 0.000 0.281 456 L C -1.318 175.503 176.870 -0.081 0.000 1.005 456 L CA -0.318 54.489 54.840 -0.055 0.000 0.828 456 L CB 1.130 43.175 42.059 -0.024 0.000 1.227 456 L HN 0.626 nan 8.230 nan 0.000 0.415 457 A N 6.273 128.968 122.820 -0.207 0.000 2.330 457 A HA 0.825 5.182 4.320 0.062 0.000 0.327 457 A C -0.787 176.426 177.584 -0.619 0.000 1.155 457 A CA -0.493 51.301 52.037 -0.404 0.000 0.803 457 A CB 0.738 19.456 19.000 -0.471 0.000 1.208 457 A HN 0.693 nan 8.150 nan 0.000 0.477 458 I N 2.238 122.411 120.570 -0.661 0.000 2.439 458 I HA 0.301 4.508 4.170 0.062 0.000 0.285 458 I C -1.421 174.355 176.117 -0.568 0.000 1.021 458 I CA -0.085 60.903 61.300 -0.520 0.000 1.091 458 I CB 1.399 39.298 38.000 -0.169 0.000 1.242 458 I HN 0.593 nan 8.210 nan 0.000 0.439 459 F N 6.629 126.501 119.950 -0.129 0.000 2.404 459 F HA 0.476 5.041 4.527 0.063 0.000 0.354 459 F C 0.147 175.687 175.800 -0.433 0.000 1.122 459 F CA -0.952 56.939 58.000 -0.181 0.000 1.080 459 F CB 1.142 40.123 39.000 -0.031 0.000 1.131 459 F HN 0.138 nan 8.300 nan 0.000 0.471 460 I N 2.739 123.199 120.570 -0.183 0.000 2.377 460 I HA 0.309 4.516 4.170 0.062 0.000 0.293 460 I C 0.969 176.889 176.117 -0.329 0.000 0.987 460 I CA -0.505 60.621 61.300 -0.289 0.000 1.185 460 I CB 0.744 38.663 38.000 -0.136 0.000 1.341 460 I HN 0.737 nan 8.210 nan 0.000 0.455 461 G N 4.763 113.347 108.800 -0.360 0.000 2.607 461 G HA2 -0.102 3.895 3.960 0.062 0.000 0.215 461 G HA3 -0.102 3.895 3.960 0.062 0.000 0.215 461 G C 0.289 175.288 174.900 0.166 0.000 1.275 461 G CA 0.259 45.280 45.100 -0.132 0.000 0.842 461 G HN 0.616 nan 8.290 nan 0.000 0.555 462 D N 1.714 122.297 120.400 0.304 0.000 2.441 462 D HA 0.487 5.164 4.640 0.062 0.000 0.221 462 D C -0.216 176.188 176.300 0.173 0.000 1.156 462 D CA -0.257 53.942 54.000 0.332 0.000 0.896 462 D CB 0.718 41.708 40.800 0.316 0.000 1.028 462 D HN 0.200 nan 8.370 nan 0.000 0.509 463 A N 5.547 128.421 122.820 0.091 0.000 2.279 463 A HA 0.434 4.791 4.320 0.062 0.000 0.306 463 A C -0.225 177.346 177.584 -0.021 0.000 1.300 463 A CA -0.468 51.539 52.037 -0.051 0.000 0.925 463 A CB 0.247 19.223 19.000 -0.041 0.000 1.152 463 A HN 0.712 nan 8.150 nan 0.000 0.544 464 H N 0.768 119.813 119.070 -0.042 0.000 2.961 464 H HA 0.646 5.240 4.556 0.063 0.000 0.371 464 H C -1.786 173.474 175.328 -0.113 0.000 1.190 464 H CA -1.102 54.891 56.048 -0.091 0.000 1.138 464 H CB 1.237 30.888 29.762 -0.185 0.000 1.816 464 H HN 0.400 nan 8.280 nan 0.000 0.551 465 I N 2.519 123.130 120.570 0.069 0.000 2.378 465 I HA 0.153 4.360 4.170 0.062 0.000 0.291 465 I C -0.584 175.572 176.117 0.065 0.000 0.992 465 I CA -0.888 60.468 61.300 0.093 0.000 1.154 465 I CB 1.074 39.156 38.000 0.136 0.000 1.315 465 I HN 0.421 nan 8.210 nan 0.000 0.448 466 Y N 4.384 124.742 120.300 0.096 0.000 2.411 466 Y HA -0.046 4.541 4.550 0.062 0.000 0.333 466 Y C 1.699 177.596 175.900 -0.005 0.000 1.186 466 Y CA -0.033 58.001 58.100 -0.109 0.000 1.381 466 Y CB 0.596 38.741 38.460 -0.525 0.000 1.273 466 Y HN 0.618 nan 8.280 nan 0.000 0.546 467 E N 1.130 121.461 120.200 0.218 0.000 2.204 467 E HA -0.235 4.152 4.350 0.062 0.000 0.194 467 E C 0.394 177.123 176.600 0.214 0.000 0.989 467 E CA 1.445 58.015 56.400 0.283 0.000 0.824 467 E CB -0.444 29.434 29.700 0.297 0.000 0.756 467 E HN 0.900 nan 8.360 nan 0.000 0.477 468 N N -0.768 118.013 118.700 0.134 0.000 2.421 468 N HA -0.053 4.724 4.740 0.062 0.000 0.201 468 N C 0.955 176.645 175.510 0.301 0.000 1.198 468 N CA 0.092 53.230 53.050 0.147 0.000 0.838 468 N CB -0.044 38.487 38.487 0.073 0.000 1.011 468 N HN 0.308 nan 8.380 nan 0.000 0.463 469 H N -1.141 118.019 119.070 0.150 0.000 3.058 469 H HA 0.145 4.738 4.556 0.062 0.000 0.258 469 H C 1.138 176.525 175.328 0.099 0.000 1.015 469 H CA -0.542 55.584 56.048 0.129 0.000 1.210 469 H CB 0.607 30.475 29.762 0.176 0.000 1.481 469 H HN 0.068 nan 8.280 nan 0.000 0.492 470 L N 1.177 122.533 121.223 0.221 0.000 2.021 470 L HA -0.224 4.153 4.340 0.062 0.000 0.215 470 L C 2.673 179.588 176.870 0.073 0.000 1.074 470 L CA 2.387 57.298 54.840 0.119 0.000 0.760 470 L CB -1.108 41.006 42.059 0.092 0.000 0.889 470 L HN 0.421 nan 8.230 nan 0.000 0.433 471 T N -4.365 110.234 114.554 0.075 0.000 2.857 471 T HA -0.169 4.218 4.350 0.062 0.000 0.266 471 T C 1.805 176.525 174.700 0.035 0.000 1.048 471 T CA 0.908 63.035 62.100 0.045 0.000 1.139 471 T CB -0.283 68.612 68.868 0.045 0.000 0.874 471 T HN 0.217 nan 8.240 nan 0.000 0.455 472 Q N 1.371 121.197 119.800 0.044 0.000 2.020 472 Q HA 0.146 4.523 4.340 0.062 0.000 0.202 472 Q C 2.362 178.370 176.000 0.013 0.000 0.982 472 Q CA 1.318 57.131 55.803 0.017 0.000 0.838 472 Q CB -0.767 27.962 28.738 -0.015 0.000 0.899 472 Q HN 0.477 nan 8.270 nan 0.000 0.423 473 L N -0.007 121.235 121.223 0.030 0.000 2.141 473 L HA -0.153 4.224 4.340 0.062 0.000 0.209 473 L C 2.201 179.072 176.870 0.001 0.000 1.094 473 L CA 0.901 55.757 54.840 0.027 0.000 0.763 473 L CB -0.304 41.782 42.059 0.045 0.000 0.908 473 L HN 0.113 nan 8.230 nan 0.000 0.437 474 K N 0.471 120.871 120.400 0.001 0.000 2.057 474 K HA -0.225 4.133 4.320 0.062 0.000 0.207 474 K C 1.998 178.586 176.600 -0.021 0.000 1.049 474 K CA 1.315 57.594 56.287 -0.014 0.000 0.931 474 K CB -0.037 32.459 32.500 -0.008 0.000 0.714 474 K HN 0.164 nan 8.250 nan 0.000 0.440 475 E N 0.755 120.946 120.200 -0.015 0.000 2.023 475 E HA -0.270 4.117 4.350 0.062 0.000 0.196 475 E C 2.008 178.573 176.600 -0.058 0.000 1.003 475 E CA 1.929 58.312 56.400 -0.027 0.000 0.809 475 E CB -0.376 29.316 29.700 -0.013 0.000 0.755 475 E HN 0.373 nan 8.360 nan 0.000 0.449 476 Q N -0.085 119.688 119.800 -0.046 0.000 2.062 476 Q HA -0.197 4.180 4.340 0.062 0.000 0.209 476 Q C 2.332 178.276 176.000 -0.094 0.000 0.996 476 Q CA 2.164 57.928 55.803 -0.066 0.000 0.859 476 Q CB -0.374 28.366 28.738 0.004 0.000 0.920 476 Q HN 0.453 nan 8.270 nan 0.000 0.415 477 L N 0.731 121.917 121.223 -0.061 0.000 2.450 477 L HA -0.162 4.215 4.340 0.062 0.000 0.225 477 L C 2.194 179.015 176.870 -0.082 0.000 1.145 477 L CA 1.156 55.955 54.840 -0.069 0.000 0.801 477 L CB -0.325 41.702 42.059 -0.053 0.000 0.924 477 L HN 0.339 nan 8.230 nan 0.000 0.447 478 S N -1.307 114.336 115.700 -0.094 0.000 2.575 478 S HA 0.099 4.606 4.470 0.062 0.000 0.215 478 S C 0.727 175.247 174.600 -0.135 0.000 0.966 478 S CA -0.518 57.631 58.200 -0.085 0.000 0.911 478 S CB 0.046 63.210 63.200 -0.059 0.000 0.780 478 S HN 0.308 nan 8.310 nan 0.000 0.514 479 R N 1.829 122.180 120.500 -0.248 0.000 2.255 479 R HA 0.460 4.838 4.340 0.062 0.000 0.326 479 R C -0.770 175.349 176.300 -0.301 0.000 0.986 479 R CA -0.270 55.554 56.100 -0.461 0.000 0.847 479 R CB 1.071 30.731 30.300 -1.067 0.000 1.111 479 R HN 0.069 nan 8.270 nan 0.000 0.452 480 T N 5.889 120.377 114.554 -0.110 0.000 2.851 480 T HA 0.164 4.552 4.350 0.062 0.000 0.298 480 T C -1.879 172.822 174.700 0.002 0.000 0.977 480 T CA -1.110 60.979 62.100 -0.018 0.000 1.126 480 T CB 0.647 69.562 68.868 0.079 0.000 0.916 480 T HN 0.385 nan 8.240 nan 0.000 0.529 481 P HA 0.255 nan 4.420 nan 0.000 0.272 481 P C -0.313 176.971 177.300 -0.025 0.000 1.230 481 P CA -0.452 62.543 63.100 -0.176 0.000 0.788 481 P CB 0.991 32.297 31.700 -0.657 0.000 0.949 482 R N 1.444 121.967 120.500 0.039 0.000 2.828 482 R HA 0.513 4.890 4.340 0.062 0.000 0.264 482 R C -2.089 174.228 176.300 0.029 0.000 1.022 482 R CA -2.296 53.830 56.100 0.044 0.000 1.021 482 R CB 0.732 31.058 30.300 0.043 0.000 1.163 482 R HN 0.402 nan 8.270 nan 0.000 0.494 483 P HA -0.054 nan 4.420 nan 0.000 0.266 483 P C -0.633 176.675 177.300 0.014 0.000 1.195 483 P CA 0.273 63.276 63.100 -0.162 0.000 0.768 483 P CB 0.364 31.990 31.700 -0.124 0.000 0.838 484 F N 3.915 123.871 119.950 0.010 0.000 2.490 484 F HA 0.170 4.732 4.527 0.058 0.000 0.336 484 F C -1.101 174.759 175.800 0.100 0.000 1.178 484 F CA -1.568 56.489 58.000 0.095 0.000 1.301 484 F CB -0.831 38.194 39.000 0.041 0.000 1.175 484 F HN 0.303 nan 8.300 nan 0.000 0.593 485 P HA 0.132 nan 4.420 nan 0.000 0.293 485 P C -1.141 176.251 177.300 0.153 0.000 1.304 485 P CA -0.439 62.809 63.100 0.247 0.000 0.767 485 P CB 0.826 32.678 31.700 0.253 0.000 1.247 486 Q N -0.719 119.119 119.800 0.063 0.000 2.248 486 Q HA 0.633 5.010 4.340 0.062 0.000 0.263 486 Q C -0.739 175.173 176.000 -0.148 0.000 1.007 486 Q CA -0.762 55.033 55.803 -0.014 0.000 0.877 486 Q CB 1.630 30.354 28.738 -0.024 0.000 1.315 486 Q HN 0.398 nan 8.270 nan 0.000 0.454 487 L N 1.042 122.095 121.223 -0.283 0.000 2.476 487 L HA 0.455 4.832 4.340 0.062 0.000 0.269 487 L C -1.469 175.082 176.870 -0.532 0.000 0.965 487 L CA -0.405 54.115 54.840 -0.534 0.000 0.845 487 L CB 1.240 42.682 42.059 -1.029 0.000 1.259 487 L HN 0.284 nan 8.230 nan 0.000 0.403 488 K N 4.057 124.175 120.400 -0.469 0.000 2.375 488 K HA 0.512 4.869 4.320 0.062 0.000 0.249 488 K C -1.252 175.124 176.600 -0.374 0.000 0.942 488 K CA -0.577 55.461 56.287 -0.415 0.000 0.806 488 K CB 2.056 34.436 32.500 -0.199 0.000 1.227 488 K HN 0.239 nan 8.250 nan 0.000 0.430 489 F N 2.082 121.991 119.950 -0.068 0.000 2.410 489 F HA 0.272 4.838 4.527 0.065 0.000 0.348 489 F C 1.736 177.520 175.800 -0.027 0.000 1.106 489 F CA -0.607 57.387 58.000 -0.010 0.000 1.163 489 F CB 0.756 39.837 39.000 0.134 0.000 1.129 489 F HN 0.384 nan 8.300 nan 0.000 0.516 490 K N 2.082 122.574 120.400 0.154 0.000 2.148 490 K HA -0.048 4.309 4.320 0.062 0.000 0.204 490 K C 0.642 177.267 176.600 0.041 0.000 1.050 490 K CA 0.962 57.276 56.287 0.045 0.000 0.942 490 K CB 0.234 32.723 32.500 -0.017 0.000 0.724 490 K HN 0.602 nan 8.250 nan 0.000 0.446 491 R N 0.389 120.918 120.500 0.048 0.000 2.799 491 R HA 0.289 4.666 4.340 0.062 0.000 0.270 491 R C -1.324 174.956 176.300 -0.033 0.000 1.010 491 R CA -0.904 55.191 56.100 -0.009 0.000 0.916 491 R CB 1.014 31.280 30.300 -0.057 0.000 1.228 491 R HN -0.277 nan 8.270 nan 0.000 0.469 492 K N 2.661 123.030 120.400 -0.050 0.000 2.250 492 K HA 0.121 4.478 4.320 0.062 0.000 0.285 492 K C 0.330 176.824 176.600 -0.177 0.000 1.097 492 K CA -0.412 55.831 56.287 -0.074 0.000 0.913 492 K CB 0.614 33.093 32.500 -0.035 0.000 1.179 492 K HN 0.510 nan 8.250 nan 0.000 0.462 493 V N 1.720 121.422 119.914 -0.354 0.000 2.999 493 V HA 0.005 4.162 4.120 0.062 0.000 0.307 493 V C 1.001 176.941 176.094 -0.257 0.000 1.084 493 V CA 0.139 62.178 62.300 -0.436 0.000 1.155 493 V CB 1.004 32.298 31.823 -0.881 0.000 0.975 493 V HN 0.860 nan 8.190 nan 0.000 0.490 494 E N 2.101 122.184 120.200 -0.196 0.000 2.250 494 E HA 0.150 4.537 4.350 0.062 0.000 0.192 494 E C 0.707 177.246 176.600 -0.101 0.000 0.986 494 E CA 0.292 56.620 56.400 -0.120 0.000 0.849 494 E CB 0.124 29.769 29.700 -0.091 0.000 0.797 494 E HN 0.714 nan 8.360 nan 0.000 0.482 495 N N 0.328 118.955 118.700 -0.122 0.000 2.225 495 N HA 0.176 4.953 4.740 0.062 0.000 0.298 495 N C -0.018 175.454 175.510 -0.063 0.000 1.076 495 N CA -0.418 52.590 53.050 -0.070 0.000 0.792 495 N CB 2.210 40.671 38.487 -0.043 0.000 1.498 495 N HN 0.049 nan 8.380 nan 0.000 0.474 496 I N 1.798 122.387 120.570 0.030 0.000 2.423 496 I HA -0.195 4.013 4.170 0.062 0.000 0.254 496 I C 1.859 178.090 176.117 0.190 0.000 1.151 496 I CA 1.398 62.792 61.300 0.158 0.000 1.421 496 I CB 0.241 38.322 38.000 0.135 0.000 1.079 496 I HN 0.596 nan 8.210 nan 0.000 0.431 497 E N -0.468 119.788 120.200 0.093 0.000 2.476 497 E HA -0.121 4.267 4.350 0.062 0.000 0.191 497 E C 0.518 177.159 176.600 0.069 0.000 1.064 497 E CA 0.263 56.722 56.400 0.097 0.000 0.866 497 E CB -0.224 29.520 29.700 0.074 0.000 0.952 497 E HN 0.510 nan 8.360 nan 0.000 0.492 498 D N 0.680 121.073 120.400 -0.012 0.000 2.317 498 D HA 0.035 4.712 4.640 0.062 0.000 0.211 498 D C 0.134 176.399 176.300 -0.058 0.000 0.966 498 D CA 0.160 54.115 54.000 -0.074 0.000 0.876 498 D CB -0.239 40.451 40.800 -0.183 0.000 0.927 498 D HN 0.125 nan 8.370 nan 0.000 0.519 499 F N 1.410 121.370 119.950 0.017 0.000 2.589 499 F HA 0.054 4.617 4.527 0.060 0.000 0.352 499 F C 1.348 177.307 175.800 0.266 0.000 1.168 499 F CA 0.428 58.476 58.000 0.081 0.000 1.353 499 F CB 0.568 39.625 39.000 0.095 0.000 1.116 499 F HN -0.448 nan 8.300 nan 0.000 0.608 500 K N 2.272 122.974 120.400 0.503 0.000 2.502 500 K HA -0.019 4.338 4.320 0.062 0.000 0.257 500 K C 0.371 177.078 176.600 0.178 0.000 0.938 500 K CA -0.711 55.827 56.287 0.417 0.000 0.819 500 K CB 1.521 34.132 32.500 0.185 0.000 1.333 500 K HN 0.866 nan 8.250 nan 0.000 0.434 501 W N 2.526 123.753 121.300 -0.122 0.000 2.308 501 W HA -0.259 4.440 4.660 0.065 0.000 0.301 501 W C 0.649 176.972 176.519 -0.327 0.000 1.220 501 W CA 2.001 59.010 57.345 -0.560 0.000 1.240 501 W CB 0.453 29.765 29.460 -0.246 0.000 1.142 501 W HN 0.707 nan 8.180 nan 0.000 0.521 502 E N 0.527 120.627 120.200 -0.167 0.000 2.209 502 E HA -0.213 4.174 4.350 0.062 0.000 0.196 502 E C 1.399 177.856 176.600 -0.239 0.000 0.993 502 E CA 1.672 57.936 56.400 -0.228 0.000 0.819 502 E CB -0.751 28.905 29.700 -0.072 0.000 0.745 502 E HN 0.259 nan 8.360 nan 0.000 0.477 503 D N -0.391 119.912 120.400 -0.163 0.000 2.347 503 D HA 0.020 4.697 4.640 0.062 0.000 0.215 503 D C 0.195 176.464 176.300 -0.053 0.000 0.976 503 D CA 0.414 54.380 54.000 -0.057 0.000 0.884 503 D CB 0.240 41.079 40.800 0.066 0.000 0.915 503 D HN 0.220 nan 8.370 nan 0.000 0.526 504 I N 1.037 121.425 120.570 -0.303 0.000 2.359 504 I HA 0.143 4.350 4.170 0.062 0.000 0.294 504 I C 0.323 176.134 176.117 -0.510 0.000 0.987 504 I CA -0.418 60.662 61.300 -0.367 0.000 1.225 504 I CB 1.879 39.535 38.000 -0.573 0.000 1.366 504 I HN -0.333 nan 8.210 nan 0.000 0.466 505 E N 6.524 126.503 120.200 -0.368 0.000 2.176 505 E HA 0.424 4.811 4.350 0.062 0.000 0.267 505 E C -1.243 175.157 176.600 -0.332 0.000 0.893 505 E CA -0.693 55.511 56.400 -0.326 0.000 0.761 505 E CB 1.975 31.548 29.700 -0.213 0.000 1.133 505 E HN 0.479 nan 8.360 nan 0.000 0.409 506 L N 6.594 127.639 121.223 -0.296 0.000 2.297 506 L HA 0.398 4.775 4.340 0.062 0.000 0.277 506 L C -0.944 175.842 176.870 -0.140 0.000 1.040 506 L CA -0.584 54.114 54.840 -0.237 0.000 0.867 506 L CB 0.439 42.378 42.059 -0.199 0.000 1.244 506 L HN 0.514 nan 8.230 nan 0.000 0.433 507 I N 3.172 123.674 120.570 -0.113 0.000 2.396 507 I HA 0.350 4.557 4.170 0.062 0.000 0.292 507 I C 1.307 177.413 176.117 -0.018 0.000 0.999 507 I CA 0.117 61.382 61.300 -0.059 0.000 1.310 507 I CB 1.396 39.374 38.000 -0.036 0.000 1.404 507 I HN 0.712 nan 8.210 nan 0.000 0.496 508 G N 4.236 113.005 108.800 -0.051 0.000 2.249 508 G HA2 -0.345 3.653 3.960 0.062 0.000 0.273 508 G HA3 -0.345 3.653 3.960 0.062 0.000 0.273 508 G C 0.011 174.833 174.900 -0.131 0.000 1.036 508 G CA -0.159 44.911 45.100 -0.050 0.000 0.824 508 G HN 0.704 nan 8.290 nan 0.000 0.504 509 Y N 0.487 120.562 120.300 -0.374 0.000 2.539 509 Y HA 0.521 5.107 4.550 0.060 0.000 0.352 509 Y C -0.173 175.471 175.900 -0.427 0.000 1.004 509 Y CA -1.100 56.856 58.100 -0.239 0.000 1.278 509 Y CB 0.331 38.723 38.460 -0.114 0.000 1.136 509 Y HN 0.191 nan 8.280 nan 0.000 0.528 510 Y N 8.067 128.215 120.300 -0.255 0.000 2.686 510 Y HA 0.360 4.946 4.550 0.059 0.000 0.331 510 Y C -2.314 173.328 175.900 -0.431 0.000 0.996 510 Y CA -2.565 55.346 58.100 -0.316 0.000 1.293 510 Y CB 0.489 38.857 38.460 -0.154 0.000 1.092 510 Y HN 0.521 nan 8.280 nan 0.000 0.524 511 P HA 0.292 nan 4.420 nan 0.000 0.286 511 P C -0.978 176.215 177.300 -0.178 0.000 1.292 511 P CA -0.625 62.279 63.100 -0.326 0.000 0.842 511 P CB 1.664 33.089 31.700 -0.458 0.000 1.207 512 Y N -0.303 119.961 120.300 -0.061 0.000 2.334 512 Y HA 0.287 4.874 4.550 0.062 0.000 0.325 512 Y C -1.343 174.550 175.900 -0.013 0.000 1.308 512 Y CA -1.836 56.250 58.100 -0.023 0.000 1.389 512 Y CB -0.663 37.793 38.460 -0.008 0.000 1.328 512 Y HN 0.264 nan 8.280 nan 0.000 0.532 513 P HA -0.031 nan 4.420 nan 0.000 0.269 513 P C -0.203 177.157 177.300 0.100 0.000 1.215 513 P CA -0.192 62.968 63.100 0.101 0.000 0.780 513 P CB 0.378 32.130 31.700 0.087 0.000 0.898 514 T N 1.054 115.656 114.554 0.079 0.000 2.937 514 T HA 0.171 4.558 4.350 0.062 0.000 0.316 514 T C 0.167 174.903 174.700 0.059 0.000 1.079 514 T CA -0.127 62.019 62.100 0.076 0.000 1.131 514 T CB -0.451 68.460 68.868 0.071 0.000 1.000 514 T HN 0.209 nan 8.240 nan 0.000 0.549 515 I N 3.794 124.393 120.570 0.048 0.000 2.382 515 I HA 0.294 4.501 4.170 0.062 0.000 0.285 515 I C 0.444 176.563 176.117 0.005 0.000 1.007 515 I CA -1.116 60.199 61.300 0.025 0.000 1.142 515 I CB 1.601 39.612 38.000 0.018 0.000 1.289 515 I HN 0.513 nan 8.210 nan 0.000 0.453 516 K N 7.727 128.129 120.400 0.003 0.000 2.412 516 K HA 0.402 4.760 4.320 0.062 0.000 0.284 516 K C -0.719 175.856 176.600 -0.042 0.000 1.046 516 K CA 0.325 56.606 56.287 -0.010 0.000 0.999 516 K CB 0.689 33.191 32.500 0.003 0.000 0.941 516 K HN 0.605 nan 8.250 nan 0.000 0.474 517 M N 2.812 122.367 119.600 -0.075 0.000 2.263 517 M HA 0.182 4.700 4.480 0.062 0.000 0.295 517 M C -0.803 175.479 176.300 -0.030 0.000 1.028 517 M CA -0.882 54.328 55.300 -0.150 0.000 0.921 517 M CB 2.030 34.365 32.600 -0.442 0.000 1.601 517 M HN 0.295 nan 8.290 nan 0.000 0.440 518 D N 3.516 123.968 120.400 0.087 0.000 2.389 518 D HA 0.183 4.860 4.640 0.062 0.000 0.247 518 D C -0.171 176.186 176.300 0.096 0.000 1.128 518 D CA 0.263 54.308 54.000 0.075 0.000 0.884 518 D CB 1.079 41.907 40.800 0.046 0.000 1.194 518 D HN 0.487 nan 8.370 nan 0.000 0.441 519 M N 1.486 121.066 119.600 -0.034 0.000 2.238 519 M HA 0.225 4.742 4.480 0.062 0.000 0.347 519 M C -0.474 175.684 176.300 -0.236 0.000 1.173 519 M CA -0.370 54.857 55.300 -0.122 0.000 1.147 519 M CB 0.961 33.473 32.600 -0.146 0.000 1.547 519 M HN 0.332 nan 8.290 nan 0.000 0.455 520 A N 6.029 128.615 122.820 -0.390 0.000 2.621 520 A HA 0.490 4.847 4.320 0.062 0.000 0.329 520 A C -0.034 177.386 177.584 -0.273 0.000 1.458 520 A CA -0.651 51.104 52.037 -0.471 0.000 1.052 520 A CB -0.401 17.980 19.000 -1.032 0.000 1.142 520 A HN 0.698 nan 8.150 nan 0.000 0.523 521 V N 0.000 119.790 119.914 -0.206 0.000 2.409 521 V HA 0.000 4.157 4.120 0.062 0.000 0.244 521 V CA 0.000 62.182 62.300 -0.197 0.000 1.235 521 V CB 0.000 31.731 31.823 -0.154 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556