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 3cpu_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDNHNN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.953 175.900 0.088 0.000 1.272 2 Y CA 0.000 58.204 58.100 0.173 0.000 1.940 2 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 3 S N 2.301 118.067 115.700 0.110 0.000 2.457 3 S HA 0.374 4.848 4.470 0.007 0.000 0.289 3 S C -2.192 172.107 174.600 -0.502 0.000 1.163 3 S CA -1.278 56.809 58.200 -0.190 0.000 1.078 3 S CB 1.999 65.154 63.200 -0.075 0.000 0.987 3 S HN -0.129 nan 8.310 nan 0.000 0.482 4 P HA -0.111 nan 4.420 nan 0.000 0.217 4 P C 0.068 177.146 177.300 -0.370 0.000 1.148 4 P CA 1.067 63.311 63.100 -1.426 0.000 0.828 4 P CB -0.207 30.556 31.700 -1.561 0.000 0.783 5 N N -3.052 115.532 118.700 -0.192 0.000 2.829 5 N HA -0.097 4.647 4.740 0.007 0.000 0.250 5 N C -0.099 175.489 175.510 0.130 0.000 1.090 5 N CA 1.394 54.468 53.050 0.040 0.000 0.781 5 N CB -2.273 36.247 38.487 0.056 0.000 1.124 5 N HN 0.338 nan 8.380 nan 0.000 0.559 6 T N -2.525 112.054 114.554 0.042 0.000 2.816 6 T HA 0.349 4.703 4.350 0.007 0.000 0.282 6 T C 0.533 175.262 174.700 0.048 0.000 0.993 6 T CA -0.491 61.657 62.100 0.080 0.000 0.994 6 T CB 1.974 70.899 68.868 0.096 0.000 1.025 6 T HN 0.193 nan 8.240 nan 0.000 0.529 7 Q N 0.412 120.231 119.800 0.031 0.000 2.354 7 Q HA 0.117 4.461 4.340 0.007 0.000 0.244 7 Q C -0.003 176.001 176.000 0.008 0.000 0.969 7 Q CA -0.591 55.217 55.803 0.008 0.000 0.885 7 Q CB 0.541 29.274 28.738 -0.009 0.000 1.241 7 Q HN 0.500 nan 8.270 nan 0.000 0.461 8 Q N 1.145 120.946 119.800 0.001 0.000 2.269 8 Q HA 0.040 4.384 4.340 0.007 0.000 0.300 8 Q C 0.504 176.498 176.000 -0.009 0.000 1.070 8 Q CA 1.584 57.385 55.803 -0.003 0.000 0.957 8 Q CB 0.684 29.419 28.738 -0.005 0.000 1.131 8 Q HN 1.030 nan 8.270 nan 0.000 0.377 9 G N 3.529 112.322 108.800 -0.011 0.000 2.195 9 G HA2 -0.227 3.737 3.960 0.007 0.000 0.224 9 G HA3 -0.227 3.737 3.960 0.007 0.000 0.224 9 G C -0.005 174.876 174.900 -0.031 0.000 0.990 9 G CA -0.286 44.798 45.100 -0.026 0.000 0.639 9 G HN 0.510 nan 8.290 nan 0.000 0.514 10 R N 0.856 121.352 120.500 -0.006 0.000 2.310 10 R HA 0.537 4.881 4.340 0.007 0.000 0.324 10 R C 0.857 177.179 176.300 0.038 0.000 0.955 10 R CA 0.194 56.292 56.100 -0.004 0.000 0.830 10 R CB 1.096 31.410 30.300 0.025 0.000 1.154 10 R HN 0.292 nan 8.270 nan 0.000 0.458 11 T N -2.604 111.928 114.554 -0.036 0.000 3.044 11 T HA 0.196 4.550 4.350 0.007 0.000 0.260 11 T C 0.507 174.962 174.700 -0.408 0.000 1.019 11 T CA -0.205 61.856 62.100 -0.064 0.000 0.921 11 T CB 0.438 69.243 68.868 -0.105 0.000 1.053 11 T HN 0.267 nan 8.240 nan 0.000 0.533 12 S N 1.261 116.780 115.700 -0.301 0.000 2.599 12 S HA 0.817 5.291 4.470 0.007 0.000 0.287 12 S C -0.848 173.689 174.600 -0.105 0.000 1.105 12 S CA -1.042 56.905 58.200 -0.421 0.000 0.899 12 S CB 1.794 64.803 63.200 -0.318 0.000 1.100 12 S HN 0.578 nan 8.310 nan 0.000 0.482 13 I N -1.046 119.473 120.570 -0.086 0.000 2.785 13 I HA 0.928 5.102 4.170 0.007 0.000 0.302 13 I C -0.891 175.282 176.117 0.094 0.000 1.069 13 I CA -1.064 60.291 61.300 0.092 0.000 1.045 13 I CB 1.815 39.857 38.000 0.069 0.000 1.236 13 I HN 0.423 nan 8.210 nan 0.000 0.429 14 V N 3.710 123.691 119.914 0.111 0.000 2.604 14 V HA 0.460 4.584 4.120 0.007 0.000 0.305 14 V C -1.146 174.958 176.094 0.017 0.000 1.043 14 V CA -0.372 61.948 62.300 0.033 0.000 0.888 14 V CB 1.550 33.302 31.823 -0.118 0.000 0.995 14 V HN 0.921 nan 8.190 nan 0.000 0.429 15 H N 6.802 125.820 119.070 -0.086 0.000 2.820 15 H HA 0.401 4.961 4.556 0.007 0.000 0.278 15 H C -0.348 174.897 175.328 -0.137 0.000 1.142 15 H CA -0.514 55.501 56.048 -0.055 0.000 1.346 15 H CB 0.400 30.155 29.762 -0.011 0.000 1.438 15 H HN 0.624 nan 8.280 nan 0.000 0.473 16 L N 6.989 128.086 121.223 -0.209 0.000 2.423 16 L HA 0.083 4.427 4.340 0.007 0.000 0.249 16 L C 0.106 176.828 176.870 -0.246 0.000 1.276 16 L CA -0.606 53.827 54.840 -0.678 0.000 1.199 16 L CB -0.731 40.592 42.059 -1.228 0.000 1.407 16 L HN 0.462 nan 8.230 nan 0.000 0.410 17 F N 4.347 124.028 119.950 -0.448 0.000 2.569 17 F HA -0.053 4.478 4.527 0.007 0.000 0.395 17 F C 1.393 177.396 175.800 0.339 0.000 1.028 17 F CA 0.211 58.040 58.000 -0.286 0.000 1.158 17 F CB -0.154 38.592 39.000 -0.424 0.000 1.023 17 F HN 0.517 nan 8.300 nan 0.000 0.547 18 E N 2.433 122.661 120.200 0.046 0.000 3.370 18 E HA -0.306 4.048 4.350 0.007 0.000 0.291 18 E C -0.481 176.231 176.600 0.187 0.000 0.916 18 E CA 0.923 57.327 56.400 0.008 0.000 0.981 18 E CB -1.653 27.922 29.700 -0.208 0.000 1.498 18 E HN 0.615 nan 8.360 nan 0.000 0.452 19 W N 1.407 122.635 121.300 -0.119 0.000 2.150 19 W HA 0.199 4.865 4.660 0.008 0.000 0.341 19 W C 1.448 177.778 176.519 -0.315 0.000 1.276 19 W CA -0.004 57.152 57.345 -0.314 0.000 1.238 19 W CB 0.277 29.557 29.460 -0.301 0.000 1.128 19 W HN -0.091 nan 8.180 nan 0.000 0.581 20 R N 1.425 121.835 120.500 -0.151 0.000 2.531 20 R HA 0.143 4.487 4.340 0.007 0.000 0.273 20 R C 0.983 177.288 176.300 0.010 0.000 1.070 20 R CA -0.382 55.551 56.100 -0.278 0.000 1.112 20 R CB 0.494 30.662 30.300 -0.221 0.000 1.049 20 R HN 0.673 nan 8.270 nan 0.000 0.508 21 W N 0.471 121.822 121.300 0.085 0.000 2.338 21 W HA -0.207 4.458 4.660 0.007 0.000 0.304 21 W C 1.891 178.424 176.519 0.023 0.000 1.212 21 W CA 0.181 57.565 57.345 0.064 0.000 1.264 21 W CB -0.292 29.224 29.460 0.094 0.000 1.142 21 W HN 0.421 nan 8.180 nan 0.000 0.512 22 V N 1.048 121.094 119.914 0.221 0.000 2.490 22 V HA -0.250 3.874 4.120 0.007 0.000 0.250 22 V C 1.678 177.821 176.094 0.081 0.000 1.061 22 V CA 2.297 64.668 62.300 0.118 0.000 1.064 22 V CB -0.480 31.382 31.823 0.065 0.000 0.670 22 V HN 0.055 nan 8.190 nan 0.000 0.461 23 D N -0.160 120.278 120.400 0.064 0.000 2.149 23 D HA -0.036 4.608 4.640 0.007 0.000 0.201 23 D C 2.049 178.488 176.300 0.232 0.000 0.972 23 D CA 1.469 55.497 54.000 0.047 0.000 0.835 23 D CB -0.039 40.655 40.800 -0.177 0.000 0.966 23 D HN 0.491 nan 8.370 nan 0.000 0.476 24 I N 1.287 122.030 120.570 0.287 0.000 2.252 24 I HA -0.228 3.946 4.170 0.007 0.000 0.245 24 I C 2.486 178.651 176.117 0.080 0.000 1.102 24 I CA 0.818 62.236 61.300 0.196 0.000 1.385 24 I CB -0.128 37.976 38.000 0.173 0.000 1.064 24 I HN -0.093 nan 8.210 nan 0.000 0.414 25 A N 0.843 123.706 122.820 0.072 0.000 1.908 25 A HA -0.175 4.149 4.320 0.007 0.000 0.218 25 A C 2.291 179.892 177.584 0.027 0.000 1.181 25 A CA 1.485 53.531 52.037 0.014 0.000 0.627 25 A CB -0.801 18.207 19.000 0.014 0.000 0.818 25 A HN 0.381 nan 8.150 nan 0.000 0.445 26 L N -1.229 120.027 121.223 0.056 0.000 2.072 26 L HA -0.150 4.194 4.340 0.007 0.000 0.205 26 L C 2.632 179.551 176.870 0.082 0.000 1.079 26 L CA 1.575 56.449 54.840 0.057 0.000 0.752 26 L CB -0.367 41.722 42.059 0.050 0.000 0.906 26 L HN 0.436 nan 8.230 nan 0.000 0.436 27 E N -0.333 119.938 120.200 0.118 0.000 2.110 27 E HA -0.216 4.138 4.350 0.007 0.000 0.193 27 E C 2.248 178.906 176.600 0.096 0.000 0.988 27 E CA 1.441 57.928 56.400 0.144 0.000 0.804 27 E CB -0.245 29.554 29.700 0.165 0.000 0.745 27 E HN 0.424 nan 8.360 nan 0.000 0.458 28 c N 0.484 119.102 118.600 0.030 0.000 2.429 28 c HA -0.107 4.467 4.570 0.007 0.000 0.277 28 c C 2.358 176.461 174.090 0.021 0.000 1.262 28 c CA 1.227 57.555 56.329 -0.002 0.000 1.733 28 c CB -0.851 41.630 42.510 -0.050 0.000 2.010 28 c HN 0.538 nan 8.230 nan 0.000 0.483 29 E N 0.352 120.569 120.200 0.028 0.000 2.051 29 E HA -0.138 4.216 4.350 0.007 0.000 0.189 29 E C 2.350 178.982 176.600 0.053 0.000 0.979 29 E CA 0.827 57.245 56.400 0.029 0.000 0.803 29 E CB -0.233 29.481 29.700 0.023 0.000 0.761 29 E HN 0.694 nan 8.360 nan 0.000 0.451 30 R N -0.804 119.748 120.500 0.086 0.000 2.246 30 R HA -0.016 4.328 4.340 0.007 0.000 0.199 30 R C 1.230 177.640 176.300 0.183 0.000 0.984 30 R CA 1.001 57.169 56.100 0.113 0.000 1.015 30 R CB 0.067 30.436 30.300 0.114 0.000 0.930 30 R HN 0.245 nan 8.270 nan 0.000 0.475 31 Y N 0.030 120.353 120.300 0.039 0.000 3.087 31 Y HA 0.258 4.813 4.550 0.007 0.000 0.227 31 Y C 1.728 177.665 175.900 0.062 0.000 1.015 31 Y CA -0.246 57.885 58.100 0.053 0.000 1.399 31 Y CB 0.135 38.627 38.460 0.053 0.000 1.483 31 Y HN -0.152 nan 8.280 nan 0.000 0.420 32 L N 0.732 122.020 121.223 0.109 0.000 2.012 32 L HA -0.223 4.121 4.340 0.007 0.000 0.210 32 L C 2.662 179.572 176.870 0.067 0.000 1.073 32 L CA 1.681 56.547 54.840 0.043 0.000 0.748 32 L CB -0.975 41.084 42.059 -0.000 0.000 0.891 32 L HN 0.414 nan 8.230 nan 0.000 0.431 33 A N 0.624 123.460 122.820 0.027 0.000 1.845 33 A HA -0.128 4.196 4.320 0.007 0.000 0.215 33 A C 0.131 177.714 177.584 -0.001 0.000 1.195 33 A CA 1.923 53.969 52.037 0.015 0.000 0.616 33 A CB -1.974 17.026 19.000 0.000 0.000 0.832 33 A HN 0.346 nan 8.150 nan 0.000 0.443 34 P HA -0.079 nan 4.420 nan 0.000 0.221 34 P C 0.444 177.705 177.300 -0.064 0.000 1.150 34 P CA 1.067 64.144 63.100 -0.039 0.000 0.800 34 P CB -0.014 31.665 31.700 -0.035 0.000 0.787 35 K N -0.596 119.739 120.400 -0.107 0.000 2.437 35 K HA 0.297 4.621 4.320 0.007 0.000 0.198 35 K C 1.310 177.912 176.600 0.003 0.000 1.024 35 K CA 0.182 56.418 56.287 -0.085 0.000 1.148 35 K CB -1.099 31.266 32.500 -0.224 0.000 0.860 35 K HN 0.206 nan 8.250 nan 0.000 0.515 36 G N 0.770 109.577 108.800 0.012 0.000 2.153 36 G HA2 -0.287 3.677 3.960 0.007 0.000 0.252 36 G HA3 -0.287 3.677 3.960 0.007 0.000 0.252 36 G C -0.140 174.725 174.900 -0.057 0.000 0.994 36 G CA -0.238 44.841 45.100 -0.035 0.000 0.698 36 G HN 0.224 nan 8.290 nan 0.000 0.521 37 F N 0.418 120.345 119.950 -0.038 0.000 2.429 37 F HA 0.499 5.031 4.527 0.009 0.000 0.348 37 F C 1.807 177.609 175.800 0.004 0.000 1.109 37 F CA 0.900 58.894 58.000 -0.010 0.000 1.232 37 F CB 1.381 40.386 39.000 0.008 0.000 1.157 37 F HN -0.012 nan 8.300 nan 0.000 0.564 38 G N 1.396 110.295 108.800 0.164 0.000 2.453 38 G HA2 0.399 4.363 3.960 0.007 0.000 0.215 38 G HA3 0.399 4.363 3.960 0.007 0.000 0.215 38 G C 0.472 175.504 174.900 0.220 0.000 1.147 38 G CA 0.667 45.865 45.100 0.163 0.000 0.802 38 G HN 1.009 nan 8.290 nan 0.000 0.535 39 G N -2.039 106.921 108.800 0.268 0.000 2.495 39 G HA2 0.460 4.424 3.960 0.007 0.000 0.294 39 G HA3 0.460 4.424 3.960 0.007 0.000 0.294 39 G C -2.228 172.820 174.900 0.246 0.000 1.397 39 G CA -0.300 44.987 45.100 0.311 0.000 0.790 39 G HN 0.457 nan 8.290 nan 0.000 0.486 40 V N 0.484 120.540 119.914 0.236 0.000 2.577 40 V HA 0.513 4.637 4.120 0.007 0.000 0.303 40 V C -0.188 176.058 176.094 0.252 0.000 1.042 40 V CA -0.644 61.735 62.300 0.131 0.000 0.872 40 V CB 1.635 33.435 31.823 -0.037 0.000 0.998 40 V HN 0.851 nan 8.190 nan 0.000 0.423 41 Q N 3.712 123.658 119.800 0.242 0.000 2.294 41 Q HA 0.586 4.930 4.340 0.007 0.000 0.257 41 Q C -0.547 175.628 176.000 0.293 0.000 0.955 41 Q CA -0.382 55.579 55.803 0.263 0.000 0.936 41 Q CB 1.706 30.525 28.738 0.135 0.000 1.188 41 Q HN 0.806 nan 8.270 nan 0.000 0.420 42 V N 1.195 121.273 119.914 0.273 0.000 2.966 42 V HA 0.590 4.714 4.120 0.007 0.000 0.317 42 V C 0.103 176.460 176.094 0.438 0.000 1.070 42 V CA -0.813 61.721 62.300 0.389 0.000 1.008 42 V CB 1.704 33.754 31.823 0.379 0.000 1.070 42 V HN 0.754 nan 8.190 nan 0.000 0.457 43 S N 2.598 118.621 115.700 0.538 0.000 2.600 43 S HA 0.376 4.850 4.470 0.007 0.000 0.265 43 S C -2.389 172.432 174.600 0.368 0.000 1.325 43 S CA -0.399 58.062 58.200 0.435 0.000 1.002 43 S CB 0.320 63.728 63.200 0.346 0.000 0.921 43 S HN 0.859 nan 8.310 nan 0.000 0.554 44 P HA 0.044 nan 4.420 nan 0.000 0.260 44 P C -2.006 175.432 177.300 0.230 0.000 1.172 44 P CA -0.668 62.508 63.100 0.126 0.000 0.760 44 P CB 0.023 31.674 31.700 -0.082 0.000 0.773 45 P HA -0.010 nan 4.420 nan 0.000 0.261 45 P C -0.188 177.174 177.300 0.102 0.000 1.268 45 P CA 0.522 63.735 63.100 0.188 0.000 0.833 45 P CB 0.165 31.610 31.700 -0.424 0.000 1.231 46 N N 0.459 119.208 118.700 0.082 0.000 2.508 46 N HA 0.059 4.803 4.740 0.007 0.000 0.285 46 N C -0.189 175.287 175.510 -0.056 0.000 1.144 46 N CA -0.477 52.564 53.050 -0.015 0.000 0.978 46 N CB 1.327 39.706 38.487 -0.179 0.000 1.180 46 N HN -0.044 nan 8.380 nan 0.000 0.484 47 E N 0.356 120.505 120.200 -0.085 0.000 2.529 47 E HA -0.087 4.267 4.350 0.007 0.000 0.259 47 E C -0.328 176.179 176.600 -0.156 0.000 0.966 47 E CA 0.047 56.388 56.400 -0.099 0.000 0.937 47 E CB 0.302 29.944 29.700 -0.097 0.000 0.923 47 E HN 0.740 nan 8.360 nan 0.000 0.468 48 N N 1.729 120.346 118.700 -0.140 0.000 2.701 48 N HA 0.268 5.012 4.740 0.007 0.000 0.290 48 N C -0.913 174.483 175.510 -0.190 0.000 1.338 48 N CA -0.758 52.197 53.050 -0.159 0.000 0.799 48 N CB 0.993 39.415 38.487 -0.109 0.000 1.491 48 N HN 0.157 nan 8.380 nan 0.000 0.540 49 V N 0.250 120.052 119.914 -0.186 0.000 2.614 49 V HA 0.350 4.474 4.120 0.007 0.000 0.291 49 V C 0.662 176.705 176.094 -0.086 0.000 1.049 49 V CA -0.655 61.549 62.300 -0.160 0.000 1.038 49 V CB 0.616 32.400 31.823 -0.064 0.000 0.980 49 V HN 0.832 nan 8.190 nan 0.000 0.481 50 A N 6.734 129.536 122.820 -0.031 0.000 2.391 50 A HA 0.623 4.947 4.320 0.007 0.000 0.316 50 A C -0.282 177.219 177.584 -0.138 0.000 1.381 50 A CA -0.274 51.690 52.037 -0.123 0.000 0.998 50 A CB -0.469 18.532 19.000 0.003 0.000 1.147 50 A HN 0.768 nan 8.150 nan 0.000 0.545 51 I N 2.349 122.745 120.570 -0.292 0.000 2.325 51 I HA 0.180 4.354 4.170 0.007 0.000 0.291 51 I C 0.026 175.870 176.117 -0.456 0.000 1.019 51 I CA 0.025 61.188 61.300 -0.228 0.000 1.302 51 I CB 0.997 38.884 38.000 -0.189 0.000 1.401 51 I HN 0.755 nan 8.210 nan 0.000 0.485 52 Y N 3.436 123.670 120.300 -0.111 0.000 2.458 52 Y HA 0.214 4.769 4.550 0.007 0.000 0.256 52 Y C 0.656 176.541 175.900 -0.026 0.000 1.159 52 Y CA -0.119 57.943 58.100 -0.062 0.000 1.261 52 Y CB 0.329 38.801 38.460 0.020 0.000 1.119 52 Y HN 0.480 nan 8.280 nan 0.000 0.524 53 N N 1.168 119.866 118.700 -0.003 0.000 2.607 53 N HA 0.213 4.957 4.740 0.007 0.000 0.271 53 N C -2.937 172.477 175.510 -0.159 0.000 1.142 53 N CA -1.744 51.264 53.050 -0.070 0.000 0.810 53 N CB 1.212 39.698 38.487 -0.003 0.000 1.306 53 N HN -0.130 nan 8.380 nan 0.000 0.536 54 P HA 0.171 nan 4.420 nan 0.000 0.274 54 P C -0.401 176.651 177.300 -0.415 0.000 1.260 54 P CA -0.358 62.344 63.100 -0.664 0.000 0.793 54 P CB 0.640 31.343 31.700 -1.662 0.000 1.048 55 F N 2.394 122.106 119.950 -0.397 0.000 2.487 55 F HA 0.113 4.644 4.527 0.007 0.000 0.364 55 F C 0.736 176.468 175.800 -0.114 0.000 1.126 55 F CA -0.171 57.738 58.000 -0.151 0.000 1.135 55 F CB -0.184 38.835 39.000 0.031 0.000 1.127 55 F HN 0.211 nan 8.300 nan 0.000 0.559 56 R N 3.495 123.530 120.500 -0.775 0.000 3.092 56 R HA -0.159 4.185 4.340 0.007 0.000 0.245 56 R C -2.663 173.408 176.300 -0.381 0.000 0.881 56 R CA 0.169 55.853 56.100 -0.694 0.000 0.614 56 R CB -2.409 27.372 30.300 -0.865 0.000 1.128 56 R HN 0.384 nan 8.270 nan 0.000 0.483 57 P HA -0.028 nan 4.420 nan 0.000 0.272 57 P C 1.519 178.521 177.300 -0.497 0.000 1.230 57 P CA -0.452 62.317 63.100 -0.552 0.000 0.788 57 P CB 0.213 30.991 31.700 -1.537 0.000 0.949 58 W N 2.919 124.086 121.300 -0.222 0.000 2.363 58 W HA -0.111 4.553 4.660 0.007 0.000 0.296 58 W C 1.536 178.198 176.519 0.239 0.000 1.212 58 W CA 0.855 58.219 57.345 0.031 0.000 1.260 58 W CB -1.783 27.835 29.460 0.263 0.000 1.131 58 W HN 0.464 nan 8.180 nan 0.000 0.530 59 W N 3.405 124.203 121.300 -0.838 0.000 2.961 59 W HA 0.048 4.711 4.660 0.006 0.000 0.240 59 W C 1.449 177.892 176.519 -0.127 0.000 1.305 59 W CA 0.794 57.743 57.345 -0.660 0.000 1.465 59 W CB -1.373 27.330 29.460 -1.260 0.000 1.135 59 W HN 0.223 nan 8.180 nan 0.000 0.688 60 E N 1.741 121.953 120.200 0.019 0.000 2.274 60 E HA -0.124 4.230 4.350 0.007 0.000 0.194 60 E C 1.820 178.460 176.600 0.066 0.000 0.996 60 E CA 0.553 56.983 56.400 0.050 0.000 0.840 60 E CB -0.493 29.098 29.700 -0.181 0.000 0.772 60 E HN 0.231 nan 8.360 nan 0.000 0.491 61 R N -0.327 120.214 120.500 0.069 0.000 2.339 61 R HA -0.020 4.324 4.340 0.007 0.000 0.199 61 R C 0.315 176.466 176.300 -0.248 0.000 1.018 61 R CA 0.653 56.703 56.100 -0.083 0.000 1.036 61 R CB -0.027 30.214 30.300 -0.097 0.000 0.899 61 R HN 0.330 nan 8.270 nan 0.000 0.473 62 Y N 0.080 120.501 120.300 0.202 0.000 2.658 62 Y HA 0.223 4.776 4.550 0.006 0.000 0.276 62 Y C 0.083 176.121 175.900 0.230 0.000 1.167 62 Y CA -0.138 58.109 58.100 0.246 0.000 1.230 62 Y CB 0.666 39.309 38.460 0.304 0.000 1.144 62 Y HN -0.109 nan 8.280 nan 0.000 0.529 63 Q N 1.234 121.149 119.800 0.192 0.000 2.932 63 Q HA 0.279 4.623 4.340 0.007 0.000 0.248 63 Q C -2.769 173.229 176.000 -0.003 0.000 0.982 63 Q CA -2.087 53.797 55.803 0.134 0.000 0.730 63 Q CB 1.425 30.238 28.738 0.124 0.000 1.249 63 Q HN 0.063 nan 8.270 nan 0.000 0.476 64 P HA -0.034 nan 4.420 nan 0.000 0.269 64 P C 0.143 177.299 177.300 -0.240 0.000 1.209 64 P CA 0.056 63.043 63.100 -0.188 0.000 0.776 64 P CB 1.232 32.786 31.700 -0.243 0.000 0.876 65 V N 0.539 120.277 119.914 -0.293 0.000 3.572 65 V HA 0.128 4.252 4.120 0.007 0.000 0.260 65 V C 0.756 176.745 176.094 -0.175 0.000 1.324 65 V CA 1.390 63.546 62.300 -0.241 0.000 1.068 65 V CB 0.516 32.045 31.823 -0.491 0.000 0.837 65 V HN 0.843 nan 8.190 nan 0.000 0.450 66 S N -2.112 113.365 115.700 -0.372 0.000 2.683 66 S HA 0.421 4.895 4.470 0.007 0.000 0.269 66 S C -1.027 173.164 174.600 -0.682 0.000 1.165 66 S CA -0.363 57.556 58.200 -0.468 0.000 0.840 66 S CB 0.795 63.880 63.200 -0.191 0.000 1.169 66 S HN -0.054 nan 8.310 nan 0.000 0.490 67 Y N 0.815 120.963 120.300 -0.253 0.000 2.681 67 Y HA 0.484 5.038 4.550 0.007 0.000 0.267 67 Y C 0.381 176.183 175.900 -0.163 0.000 1.166 67 Y CA -0.719 57.139 58.100 -0.403 0.000 1.209 67 Y CB -0.002 38.170 38.460 -0.479 0.000 1.161 67 Y HN 0.415 nan 8.280 nan 0.000 0.534 68 K N 0.722 121.123 120.400 0.002 0.000 2.350 68 K HA 0.181 4.505 4.320 0.007 0.000 0.279 68 K C -0.361 176.282 176.600 0.071 0.000 1.027 68 K CA -0.400 55.925 56.287 0.064 0.000 0.969 68 K CB 0.615 33.138 32.500 0.039 0.000 0.954 68 K HN -0.042 nan 8.250 nan 0.000 0.474 69 L N 3.740 125.030 121.223 0.111 0.000 2.416 69 L HA 0.048 4.392 4.340 0.007 0.000 0.243 69 L C -0.511 176.436 176.870 0.128 0.000 1.373 69 L CA 0.292 55.175 54.840 0.072 0.000 1.227 69 L CB -0.634 41.425 42.059 -0.000 0.000 1.428 69 L HN 0.607 nan 8.230 nan 0.000 0.425 70 c N 1.312 119.977 118.600 0.108 0.000 2.654 70 c HA 0.720 5.294 4.570 0.007 0.000 0.315 70 c C 0.554 174.684 174.090 0.067 0.000 1.054 70 c CA -0.085 56.306 56.329 0.103 0.000 1.419 70 c CB -0.069 42.483 42.510 0.070 0.000 1.889 70 c HN 0.845 nan 8.230 nan 0.000 0.447 71 T N 1.653 116.252 114.554 0.075 0.000 2.669 71 T HA 0.492 4.846 4.350 0.007 0.000 0.283 71 T C 1.032 175.683 174.700 -0.082 0.000 1.019 71 T CA -0.641 61.455 62.100 -0.006 0.000 1.039 71 T CB 1.012 69.888 68.868 0.013 0.000 1.374 71 T HN 0.486 nan 8.240 nan 0.000 0.523 72 R N 0.071 120.488 120.500 -0.138 0.000 2.235 72 R HA 0.068 4.412 4.340 0.007 0.000 0.213 72 R C 2.148 178.285 176.300 -0.271 0.000 1.059 72 R CA 0.840 56.838 56.100 -0.169 0.000 0.997 72 R CB -0.389 29.810 30.300 -0.169 0.000 0.884 72 R HN 0.535 nan 8.270 nan 0.000 0.462 73 S N -0.359 115.066 115.700 -0.458 0.000 2.489 73 S HA 0.114 4.588 4.470 0.007 0.000 0.228 73 S C 0.762 174.797 174.600 -0.942 0.000 0.995 73 S CA 0.693 58.344 58.200 -0.915 0.000 0.934 73 S CB 0.574 62.676 63.200 -1.828 0.000 0.771 73 S HN 0.648 nan 8.310 nan 0.000 0.522 74 G N 1.399 109.937 108.800 -0.436 0.000 2.369 74 G HA2 0.105 4.069 3.960 0.007 0.000 0.295 74 G HA3 0.105 4.069 3.960 0.007 0.000 0.295 74 G C -1.349 173.696 174.900 0.241 0.000 1.298 74 G CA -0.614 44.453 45.100 -0.056 0.000 0.940 74 G HN 0.335 nan 8.290 nan 0.000 0.536 75 N N -0.731 118.145 118.700 0.293 0.000 2.604 75 N HA 0.451 5.195 4.740 0.007 0.000 0.297 75 N C 1.093 176.800 175.510 0.328 0.000 1.266 75 N CA 0.078 53.287 53.050 0.265 0.000 0.961 75 N CB 0.908 39.496 38.487 0.168 0.000 1.166 75 N HN 0.805 nan 8.380 nan 0.000 0.601 76 E N -0.841 119.498 120.200 0.231 0.000 2.085 76 E HA -0.243 4.111 4.350 0.007 0.000 0.194 76 E C 0.429 177.156 176.600 0.212 0.000 0.994 76 E CA 1.483 58.010 56.400 0.213 0.000 0.801 76 E CB -0.126 29.683 29.700 0.182 0.000 0.743 76 E HN 0.525 nan 8.360 nan 0.000 0.453 77 D N 0.239 120.746 120.400 0.179 0.000 2.178 77 D HA -0.138 4.506 4.640 0.007 0.000 0.202 77 D C 1.672 178.059 176.300 0.146 0.000 0.974 77 D CA 1.048 55.133 54.000 0.142 0.000 0.841 77 D CB -0.011 40.858 40.800 0.116 0.000 0.953 77 D HN 0.406 nan 8.370 nan 0.000 0.478 78 E N -0.355 119.973 120.200 0.214 0.000 2.152 78 E HA -0.108 4.246 4.350 0.007 0.000 0.192 78 E C 1.837 178.555 176.600 0.198 0.000 0.983 78 E CA 0.174 56.718 56.400 0.240 0.000 0.818 78 E CB -0.118 29.785 29.700 0.339 0.000 0.758 78 E HN 0.197 nan 8.360 nan 0.000 0.467 79 F N 2.118 122.073 119.950 0.009 0.000 2.102 79 F HA -0.137 4.394 4.527 0.006 0.000 0.298 79 F C 2.224 177.866 175.800 -0.265 0.000 1.105 79 F CA 1.517 59.266 58.000 -0.418 0.000 1.239 79 F CB 0.067 38.754 39.000 -0.522 0.000 0.991 79 F HN -0.219 nan 8.300 nan 0.000 0.474 80 R N 0.103 120.560 120.500 -0.072 0.000 2.096 80 R HA -0.210 4.134 4.340 0.007 0.000 0.235 80 R C 2.306 178.524 176.300 -0.136 0.000 1.127 80 R CA 1.436 57.473 56.100 -0.105 0.000 0.968 80 R CB -0.843 29.477 30.300 0.033 0.000 0.861 80 R HN 0.435 nan 8.270 nan 0.000 0.440 81 N N 0.986 119.644 118.700 -0.070 0.000 2.120 81 N HA -0.207 4.537 4.740 0.007 0.000 0.188 81 N C 1.876 177.320 175.510 -0.110 0.000 1.024 81 N CA 1.356 54.379 53.050 -0.045 0.000 0.852 81 N CB 0.025 38.522 38.487 0.015 0.000 1.003 81 N HN 0.233 nan 8.380 nan 0.000 0.424 82 M N 0.780 120.270 119.600 -0.183 0.000 2.077 82 M HA -0.120 4.364 4.480 0.007 0.000 0.261 82 M C 1.920 178.011 176.300 -0.347 0.000 1.070 82 M CA 1.362 56.526 55.300 -0.226 0.000 1.125 82 M CB -0.188 32.268 32.600 -0.240 0.000 1.339 82 M HN -0.060 nan 8.290 nan 0.000 0.409 83 V N 0.888 120.481 119.914 -0.536 0.000 2.332 83 V HA -0.267 3.857 4.120 0.007 0.000 0.248 83 V C 2.367 178.167 176.094 -0.490 0.000 1.055 83 V CA 2.391 64.354 62.300 -0.562 0.000 1.038 83 V CB -1.312 30.129 31.823 -0.637 0.000 0.651 83 V HN 0.612 nan 8.190 nan 0.000 0.450 84 T N -0.446 113.920 114.554 -0.313 0.000 2.737 84 T HA -0.173 4.181 4.350 0.007 0.000 0.265 84 T C 2.087 176.698 174.700 -0.148 0.000 1.038 84 T CA 1.521 63.525 62.100 -0.160 0.000 1.144 84 T CB -0.219 68.693 68.868 0.073 0.000 0.866 84 T HN 0.420 nan 8.240 nan 0.000 0.434 85 R N 0.061 120.486 120.500 -0.126 0.000 2.092 85 R HA -0.016 4.328 4.340 0.007 0.000 0.231 85 R C 2.780 178.997 176.300 -0.139 0.000 1.119 85 R CA 1.251 57.299 56.100 -0.087 0.000 0.970 85 R CB -0.694 29.571 30.300 -0.057 0.000 0.864 85 R HN 0.371 nan 8.270 nan 0.000 0.440 86 c N 0.629 119.100 118.600 -0.214 0.000 2.453 86 c HA -0.017 4.557 4.570 0.007 0.000 0.277 86 c C 2.333 176.238 174.090 -0.310 0.000 1.262 86 c CA 0.436 56.629 56.329 -0.227 0.000 1.718 86 c CB -0.947 41.412 42.510 -0.252 0.000 2.031 86 c HN 0.510 nan 8.230 nan 0.000 0.480 87 N N 1.588 119.970 118.700 -0.530 0.000 2.104 87 N HA -0.103 4.641 4.740 0.007 0.000 0.190 87 N C 1.306 176.522 175.510 -0.490 0.000 1.024 87 N CA 1.183 53.748 53.050 -0.810 0.000 0.853 87 N CB -0.651 36.703 38.487 -1.887 0.000 1.008 87 N HN 0.506 nan 8.380 nan 0.000 0.424 88 N N 0.161 118.728 118.700 -0.222 0.000 2.443 88 N HA -0.074 4.670 4.740 0.007 0.000 0.184 88 N C 1.186 176.687 175.510 -0.015 0.000 1.037 88 N CA 0.274 53.351 53.050 0.045 0.000 0.896 88 N CB 0.052 38.601 38.487 0.104 0.000 0.959 88 N HN 0.048 nan 8.380 nan 0.000 0.442 89 V N -0.868 119.001 119.914 -0.075 0.000 3.483 89 V HA 0.301 4.425 4.120 0.007 0.000 0.301 89 V C 0.983 177.042 176.094 -0.059 0.000 1.389 89 V CA 0.648 62.920 62.300 -0.047 0.000 1.101 89 V CB -0.162 31.638 31.823 -0.038 0.000 0.971 89 V HN 0.408 nan 8.190 nan 0.000 0.434 90 G N 0.355 109.095 108.800 -0.101 0.000 2.141 90 G HA2 -0.187 3.777 3.960 0.007 0.000 0.231 90 G HA3 -0.187 3.777 3.960 0.007 0.000 0.231 90 G C 0.032 174.880 174.900 -0.087 0.000 0.984 90 G CA 0.142 45.185 45.100 -0.095 0.000 0.660 90 G HN 0.572 nan 8.290 nan 0.000 0.525 91 V N 2.109 121.954 119.914 -0.116 0.000 2.384 91 V HA 0.645 4.769 4.120 0.007 0.000 0.287 91 V C 0.500 176.506 176.094 -0.147 0.000 1.020 91 V CA -1.370 60.885 62.300 -0.076 0.000 0.850 91 V CB 1.543 33.337 31.823 -0.049 0.000 0.987 91 V HN 0.305 nan 8.190 nan 0.000 0.436 92 R N 3.964 124.409 120.500 -0.092 0.000 2.560 92 R HA 0.552 4.896 4.340 0.007 0.000 0.270 92 R C -0.658 175.460 176.300 -0.304 0.000 1.074 92 R CA -0.681 55.285 56.100 -0.222 0.000 1.140 92 R CB 1.041 31.213 30.300 -0.213 0.000 1.073 92 R HN 0.444 nan 8.270 nan 0.000 0.527 93 I N 2.859 123.124 120.570 -0.509 0.000 2.406 93 I HA 0.279 4.453 4.170 0.007 0.000 0.290 93 I C -0.688 175.052 176.117 -0.629 0.000 0.999 93 I CA -0.922 60.122 61.300 -0.428 0.000 1.124 93 I CB 1.074 38.830 38.000 -0.406 0.000 1.289 93 I HN 0.421 nan 8.210 nan 0.000 0.441 94 Y N 4.877 125.138 120.300 -0.064 0.000 2.328 94 Y HA 0.472 5.025 4.550 0.006 0.000 0.336 94 Y C 0.285 176.136 175.900 -0.081 0.000 0.960 94 Y CA -0.904 57.150 58.100 -0.077 0.000 1.134 94 Y CB 1.852 40.400 38.460 0.147 0.000 1.166 94 Y HN 0.195 nan 8.280 nan 0.000 0.464 95 V N 3.110 122.961 119.914 -0.106 0.000 2.509 95 V HA 0.097 4.221 4.120 0.007 0.000 0.284 95 V C -0.137 176.028 176.094 0.119 0.000 1.047 95 V CA -0.697 61.615 62.300 0.021 0.000 0.952 95 V CB 1.456 33.272 31.823 -0.011 0.000 0.988 95 V HN 0.663 nan 8.190 nan 0.000 0.469 96 D N 4.032 124.522 120.400 0.149 0.000 2.374 96 D HA 0.355 4.999 4.640 0.007 0.000 0.240 96 D C 0.031 176.440 176.300 0.183 0.000 1.229 96 D CA -0.043 54.043 54.000 0.144 0.000 0.895 96 D CB 1.166 42.068 40.800 0.169 0.000 1.046 96 D HN 0.674 nan 8.370 nan 0.000 0.498 97 A N 4.073 126.998 122.820 0.175 0.000 2.260 97 A HA 0.413 4.737 4.320 0.007 0.000 0.312 97 A C -0.176 177.484 177.584 0.126 0.000 1.321 97 A CA -0.676 51.466 52.037 0.175 0.000 0.928 97 A CB 0.689 19.729 19.000 0.066 0.000 1.158 97 A HN 0.370 nan 8.150 nan 0.000 0.542 98 V N 5.419 125.410 119.914 0.128 0.000 2.284 98 V HA 0.187 4.311 4.120 0.007 0.000 0.260 98 V C 0.792 176.870 176.094 -0.026 0.000 1.084 98 V CA 0.210 62.535 62.300 0.040 0.000 0.894 98 V CB -0.379 31.465 31.823 0.036 0.000 1.119 98 V HN 0.867 nan 8.190 nan 0.000 0.484 99 I N 0.526 121.061 120.570 -0.057 0.000 4.240 99 I HA 0.355 4.529 4.170 0.007 0.000 0.331 99 I C 1.432 177.501 176.117 -0.079 0.000 1.381 99 I CA 0.175 61.456 61.300 -0.032 0.000 1.136 99 I CB 0.159 38.145 38.000 -0.024 0.000 1.137 99 I HN 0.479 nan 8.210 nan 0.000 0.411 100 N N 1.548 120.146 118.700 -0.171 0.000 2.416 100 N HA -0.039 4.705 4.740 0.007 0.000 0.177 100 N C 0.519 176.027 175.510 -0.003 0.000 1.036 100 N CA 0.779 53.803 53.050 -0.043 0.000 0.901 100 N CB 0.219 38.773 38.487 0.112 0.000 0.976 100 N HN 0.673 nan 8.380 nan 0.000 0.444 101 H N -3.755 115.351 119.070 0.059 0.000 2.918 101 H HA 0.281 4.841 4.556 0.007 0.000 0.303 101 H C -0.466 174.873 175.328 0.019 0.000 1.380 101 H CA -0.900 55.177 56.048 0.049 0.000 1.134 101 H CB 0.493 30.281 29.762 0.042 0.000 1.842 101 H HN -0.179 nan 8.280 nan 0.000 0.533 102 M N 0.774 120.483 119.600 0.181 0.000 2.319 102 M HA 0.313 4.797 4.480 0.007 0.000 0.215 102 M C 0.965 177.334 176.300 0.114 0.000 0.664 102 M CA -0.261 55.026 55.300 -0.022 0.000 1.851 102 M CB -0.100 32.264 32.600 -0.393 0.000 1.122 102 M HN 0.876 nan 8.290 nan 0.000 0.902 103 C N -0.252 119.111 119.300 0.106 0.000 2.352 103 C HA 0.856 5.320 4.460 0.007 0.000 0.387 103 C C 0.917 175.979 174.990 0.120 0.000 1.294 103 C CA -0.985 58.121 59.018 0.147 0.000 2.137 103 C CB -0.170 27.674 27.740 0.173 0.000 2.146 103 C HN 0.828 nan 8.230 nan 0.000 0.559 104 G N 1.555 110.405 108.800 0.084 0.000 2.340 104 G HA2 0.132 4.096 3.960 0.007 0.000 0.245 104 G HA3 0.132 4.096 3.960 0.007 0.000 0.245 104 G C 0.928 175.854 174.900 0.042 0.000 1.294 104 G CA 0.259 45.377 45.100 0.030 0.000 0.896 104 G HN 1.061 nan 8.290 nan 0.000 0.522 105 N N 1.611 120.309 118.700 -0.004 0.000 2.443 105 N HA -0.108 4.636 4.740 0.007 0.000 0.184 105 N C 1.559 177.055 175.510 -0.024 0.000 1.037 105 N CA 1.017 54.052 53.050 -0.024 0.000 0.896 105 N CB 0.111 38.567 38.487 -0.052 0.000 0.959 105 N HN 0.412 nan 8.380 nan 0.000 0.442 106 A N 0.655 123.467 122.820 -0.013 0.000 2.348 106 A HA 0.302 4.626 4.320 0.007 0.000 0.224 106 A C 0.722 178.303 177.584 -0.005 0.000 1.227 106 A CA -0.383 51.643 52.037 -0.018 0.000 0.885 106 A CB 0.228 19.215 19.000 -0.020 0.000 0.933 106 A HN 0.104 nan 8.150 nan 0.000 0.506 107 V N 1.394 121.325 119.914 0.029 0.000 2.740 107 V HA 0.092 4.216 4.120 0.007 0.000 0.303 107 V C 0.861 176.939 176.094 -0.028 0.000 1.054 107 V CA 0.020 62.354 62.300 0.056 0.000 1.106 107 V CB 1.173 33.104 31.823 0.179 0.000 0.957 107 V HN 0.404 nan 8.190 nan 0.000 0.486 108 S N 2.872 118.533 115.700 -0.065 0.000 2.576 108 S HA 0.502 4.976 4.470 0.007 0.000 0.276 108 S C 0.438 174.811 174.600 -0.378 0.000 1.339 108 S CA -0.199 57.904 58.200 -0.163 0.000 1.039 108 S CB 1.079 64.209 63.200 -0.117 0.000 0.902 108 S HN 1.067 nan 8.310 nan 0.000 0.516 109 A N 1.966 124.535 122.820 -0.418 0.000 2.386 109 A HA 0.729 5.053 4.320 0.007 0.000 0.248 109 A C 0.908 178.109 177.584 -0.638 0.000 1.082 109 A CA 0.409 52.040 52.037 -0.677 0.000 0.789 109 A CB -0.312 18.435 19.000 -0.422 0.000 1.025 109 A HN 1.328 nan 8.150 nan 0.000 0.490 110 G N -0.664 107.584 108.800 -0.919 0.000 2.332 110 G HA2 0.386 4.350 3.960 0.007 0.000 0.265 110 G HA3 0.386 4.350 3.960 0.007 0.000 0.265 110 G C -0.012 174.641 174.900 -0.413 0.000 1.329 110 G CA 0.404 45.242 45.100 -0.438 0.000 0.949 110 G HN 1.680 nan 8.290 nan 0.000 0.476 111 T N -2.198 112.318 114.554 -0.064 0.000 3.275 111 T HA 0.524 4.878 4.350 0.007 0.000 0.265 111 T C 0.730 175.547 174.700 0.196 0.000 0.978 111 T CA 0.829 63.002 62.100 0.121 0.000 0.923 111 T CB 0.704 69.654 68.868 0.137 0.000 1.126 111 T HN 0.986 nan 8.240 nan 0.000 0.538 112 S N 2.938 118.781 115.700 0.239 0.000 4.183 112 S HA 0.444 4.918 4.470 0.007 0.000 0.195 112 S C 0.224 175.031 174.600 0.346 0.000 1.421 112 S CA -0.592 57.776 58.200 0.279 0.000 0.920 112 S CB -0.931 62.414 63.200 0.242 0.000 1.525 112 S HN 0.789 nan 8.310 nan 0.000 0.447 113 S N 0.788 116.626 115.700 0.230 0.000 2.569 113 S HA 0.376 4.850 4.470 0.007 0.000 0.280 113 S C 1.093 175.714 174.600 0.035 0.000 1.111 113 S CA -0.383 57.855 58.200 0.062 0.000 0.887 113 S CB 1.150 64.345 63.200 -0.007 0.000 1.095 113 S HN 0.431 nan 8.310 nan 0.000 0.476 114 T N -2.846 111.693 114.554 -0.024 0.000 2.977 114 T HA -0.103 4.251 4.350 0.007 0.000 0.271 114 T C 1.103 175.810 174.700 0.011 0.000 1.105 114 T CA 1.150 63.241 62.100 -0.017 0.000 1.116 114 T CB -0.627 68.213 68.868 -0.047 0.000 0.878 114 T HN 0.678 nan 8.240 nan 0.000 0.509 115 c N 0.769 119.381 118.600 0.020 0.000 3.386 115 c HA 0.684 5.258 4.570 0.007 0.000 0.279 115 c C 2.007 176.133 174.090 0.059 0.000 1.508 115 c CA -0.172 56.180 56.329 0.038 0.000 1.801 115 c CB -1.092 41.437 42.510 0.033 0.000 2.798 115 c HN 0.900 nan 8.230 nan 0.000 0.605 116 G N 1.776 110.622 108.800 0.077 0.000 2.168 116 G HA2 -0.234 3.730 3.960 0.007 0.000 0.263 116 G HA3 -0.234 3.730 3.960 0.007 0.000 0.263 116 G C 0.213 175.195 174.900 0.137 0.000 0.977 116 G CA 0.655 45.818 45.100 0.105 0.000 0.659 116 G HN 0.634 nan 8.290 nan 0.000 0.533 117 S N -0.205 115.573 115.700 0.129 0.000 2.549 117 S HA 0.399 4.873 4.470 0.007 0.000 0.286 117 S C 0.096 174.866 174.600 0.283 0.000 1.314 117 S CA -0.318 57.982 58.200 0.167 0.000 1.062 117 S CB 0.837 64.102 63.200 0.109 0.000 0.865 117 S HN 0.585 nan 8.310 nan 0.000 0.498 118 Y N 4.050 124.445 120.300 0.157 0.000 2.336 118 Y HA 0.504 5.058 4.550 0.007 0.000 0.331 118 Y C -0.388 175.658 175.900 0.243 0.000 1.211 118 Y CA -0.591 57.598 58.100 0.148 0.000 1.346 118 Y CB 0.325 38.805 38.460 0.033 0.000 1.271 118 Y HN 0.585 nan 8.280 nan 0.000 0.538 119 F N 2.732 122.045 119.950 -1.061 0.000 2.693 119 F HA 0.446 4.977 4.527 0.007 0.000 0.309 119 F C -1.963 173.164 175.800 -1.121 0.000 1.129 119 F CA -1.507 55.950 58.000 -0.906 0.000 0.948 119 F CB 1.257 39.928 39.000 -0.548 0.000 1.315 119 F HN 0.410 nan 8.300 nan 0.000 0.447 120 N N 2.510 120.727 118.700 -0.806 0.000 2.685 120 N HA 0.404 5.148 4.740 0.007 0.000 0.252 120 N C -2.590 172.649 175.510 -0.452 0.000 1.261 120 N CA -2.176 50.521 53.050 -0.588 0.000 0.768 120 N CB 1.750 40.069 38.487 -0.280 0.000 1.304 120 N HN 0.272 nan 8.380 nan 0.000 0.536 121 P HA -0.045 nan 4.420 nan 0.000 0.216 121 P C 1.335 178.540 177.300 -0.159 0.000 1.150 121 P CA 1.254 64.243 63.100 -0.186 0.000 0.843 121 P CB 0.189 31.875 31.700 -0.023 0.000 0.787 122 G N -0.167 108.543 108.800 -0.149 0.000 2.442 122 G HA2 -0.240 3.724 3.960 0.007 0.000 0.219 122 G HA3 -0.240 3.724 3.960 0.007 0.000 0.219 122 G C 1.420 176.256 174.900 -0.107 0.000 1.141 122 G CA 1.300 46.332 45.100 -0.114 0.000 0.763 122 G HN 0.453 nan 8.290 nan 0.000 0.554 123 S N -1.168 114.465 115.700 -0.111 0.000 2.557 123 S HA 0.338 4.812 4.470 0.007 0.000 0.223 123 S C 0.933 175.491 174.600 -0.070 0.000 0.969 123 S CA -0.102 58.048 58.200 -0.082 0.000 0.927 123 S CB 0.405 63.572 63.200 -0.055 0.000 0.806 123 S HN 0.154 nan 8.310 nan 0.000 0.489 124 R N 0.858 121.293 120.500 -0.110 0.000 3.336 124 R HA -0.144 4.200 4.340 0.007 0.000 0.260 124 R C -1.289 175.108 176.300 0.162 0.000 1.032 124 R CA 0.767 56.830 56.100 -0.062 0.000 0.693 124 R CB -2.626 27.643 30.300 -0.052 0.000 1.134 124 R HN 0.663 nan 8.270 nan 0.000 0.433 125 D N -0.232 120.138 120.400 -0.051 0.000 2.453 125 D HA 0.368 5.012 4.640 0.007 0.000 0.238 125 D C -0.828 175.387 176.300 -0.142 0.000 1.088 125 D CA -0.351 53.679 54.000 0.049 0.000 0.854 125 D CB 0.354 41.182 40.800 0.048 0.000 1.076 125 D HN 0.101 nan 8.370 nan 0.000 0.533 126 F N 4.924 125.048 119.950 0.290 0.000 2.449 126 F HA 0.306 4.837 4.527 0.007 0.000 0.329 126 F C -1.380 174.534 175.800 0.190 0.000 1.245 126 F CA -1.843 56.305 58.000 0.246 0.000 1.193 126 F CB 1.499 40.664 39.000 0.274 0.000 1.425 126 F HN 0.293 nan 8.300 nan 0.000 0.544 127 P HA -0.217 nan 4.420 nan 0.000 0.224 127 P C 1.303 178.700 177.300 0.161 0.000 1.142 127 P CA 1.177 64.409 63.100 0.220 0.000 0.778 127 P CB 0.252 32.079 31.700 0.211 0.000 0.764 128 A N -0.774 122.137 122.820 0.152 0.000 2.167 128 A HA 0.052 4.376 4.320 0.007 0.000 0.214 128 A C 2.196 179.783 177.584 0.006 0.000 1.151 128 A CA 0.744 52.827 52.037 0.076 0.000 0.735 128 A CB -0.929 18.107 19.000 0.060 0.000 0.802 128 A HN 0.084 nan 8.150 nan 0.000 0.467 129 V N 0.550 120.442 119.914 -0.037 0.000 2.341 129 V HA 0.041 4.165 4.120 0.007 0.000 0.240 129 V C -1.458 174.599 176.094 -0.061 0.000 1.035 129 V CA 1.123 63.318 62.300 -0.176 0.000 1.033 129 V CB -1.017 30.434 31.823 -0.620 0.000 0.678 129 V HN 0.468 nan 8.190 nan 0.000 0.464 130 P HA 0.411 nan 4.420 nan 0.000 0.290 130 P C -1.844 175.594 177.300 0.229 0.000 1.283 130 P CA -0.251 62.919 63.100 0.116 0.000 0.869 130 P CB 1.500 33.310 31.700 0.183 0.000 1.100 131 Y N -0.464 120.048 120.300 0.353 0.000 2.570 131 Y HA 0.590 5.143 4.550 0.006 0.000 0.345 131 Y C 0.947 177.091 175.900 0.407 0.000 1.014 131 Y CA -0.695 57.621 58.100 0.360 0.000 1.063 131 Y CB 2.177 40.807 38.460 0.283 0.000 1.272 131 Y HN 0.541 nan 8.280 nan 0.000 0.477 132 S N -1.149 114.881 115.700 0.549 0.000 2.720 132 S HA 0.550 5.024 4.470 0.007 0.000 0.287 132 S C 0.933 175.786 174.600 0.422 0.000 1.168 132 S CA -0.262 58.194 58.200 0.426 0.000 0.832 132 S CB 1.174 64.553 63.200 0.300 0.000 1.166 132 S HN 0.872 nan 8.310 nan 0.000 0.493 133 G N -0.138 108.762 108.800 0.168 0.000 2.499 133 G HA2 -0.161 3.803 3.960 0.007 0.000 0.221 133 G HA3 -0.161 3.803 3.960 0.007 0.000 0.221 133 G C 0.780 175.740 174.900 0.100 0.000 1.109 133 G CA 0.666 45.822 45.100 0.093 0.000 0.749 133 G HN 0.781 nan 8.290 nan 0.000 0.568 134 W N 0.599 122.002 121.300 0.171 0.000 2.519 134 W HA 0.130 4.793 4.660 0.006 0.000 0.266 134 W C 1.237 177.773 176.519 0.028 0.000 1.253 134 W CA 0.184 57.578 57.345 0.083 0.000 1.274 134 W CB 0.379 29.858 29.460 0.031 0.000 1.114 134 W HN 0.091 nan 8.180 nan 0.000 0.596 135 D N -0.936 119.560 120.400 0.161 0.000 2.342 135 D HA 0.103 4.747 4.640 0.007 0.000 0.221 135 D C -0.345 175.586 176.300 -0.616 0.000 1.101 135 D CA 0.436 54.300 54.000 -0.227 0.000 0.837 135 D CB -0.253 40.311 40.800 -0.393 0.000 0.938 135 D HN 0.024 nan 8.370 nan 0.000 0.508 136 F N 0.119 120.093 119.950 0.040 0.000 2.594 136 F HA 0.322 4.853 4.527 0.007 0.000 0.335 136 F C 1.360 177.186 175.800 0.043 0.000 1.058 136 F CA -1.096 56.910 58.000 0.011 0.000 0.981 136 F CB 0.830 39.841 39.000 0.018 0.000 1.289 136 F HN -0.377 nan 8.300 nan 0.000 0.490 137 N N 0.798 119.636 118.700 0.230 0.000 2.362 137 N HA -0.023 4.721 4.740 0.007 0.000 0.204 137 N C 0.707 176.299 175.510 0.136 0.000 1.166 137 N CA 0.308 53.451 53.050 0.156 0.000 0.831 137 N CB -0.311 38.260 38.487 0.139 0.000 1.008 137 N HN 0.532 nan 8.380 nan 0.000 0.472 138 D N 0.045 120.533 120.400 0.148 0.000 2.158 138 D HA -0.134 4.510 4.640 0.007 0.000 0.197 138 D C 1.711 178.054 176.300 0.071 0.000 0.995 138 D CA 1.140 55.193 54.000 0.089 0.000 0.846 138 D CB 0.015 40.855 40.800 0.067 0.000 0.941 138 D HN 0.371 nan 8.370 nan 0.000 0.456 139 G N 0.162 109.013 108.800 0.085 0.000 2.603 139 G HA2 -0.134 3.830 3.960 0.007 0.000 0.214 139 G HA3 -0.134 3.830 3.960 0.007 0.000 0.214 139 G C 1.556 176.500 174.900 0.072 0.000 1.140 139 G CA -0.034 45.109 45.100 0.073 0.000 0.800 139 G HN 0.164 nan 8.290 nan 0.000 0.533 140 K N -0.231 120.220 120.400 0.084 0.000 2.076 140 K HA -0.001 4.323 4.320 0.007 0.000 0.204 140 K C 0.994 177.642 176.600 0.081 0.000 1.051 140 K CA 0.099 56.437 56.287 0.085 0.000 0.949 140 K CB -0.282 32.279 32.500 0.103 0.000 0.726 140 K HN 0.268 nan 8.250 nan 0.000 0.443 141 c N 2.435 121.081 118.600 0.077 0.000 2.642 141 c HA 0.066 4.640 4.570 0.007 0.000 0.420 141 c C 0.907 175.024 174.090 0.046 0.000 1.349 141 c CA 0.024 56.390 56.329 0.061 0.000 1.821 141 c CB -0.160 42.379 42.510 0.049 0.000 2.637 141 c HN 0.403 nan 8.230 nan 0.000 0.605 142 K N 2.472 122.895 120.400 0.039 0.000 2.355 142 K HA 0.132 4.456 4.320 0.007 0.000 0.198 142 K C 0.954 177.565 176.600 0.019 0.000 1.039 142 K CA 0.235 56.540 56.287 0.030 0.000 1.075 142 K CB 0.129 32.649 32.500 0.033 0.000 0.870 142 K HN 0.873 nan 8.250 nan 0.000 0.540 143 T N -2.106 112.456 114.554 0.013 0.000 2.856 143 T HA 0.156 4.510 4.350 0.007 0.000 0.306 143 T C 1.442 176.145 174.700 0.005 0.000 1.062 143 T CA -0.177 61.926 62.100 0.005 0.000 1.083 143 T CB 1.504 70.369 68.868 -0.004 0.000 0.984 143 T HN 0.189 nan 8.240 nan 0.000 0.542 144 G N -0.039 108.763 108.800 0.003 0.000 2.650 144 G HA2 -0.016 3.948 3.960 0.007 0.000 0.214 144 G HA3 -0.016 3.948 3.960 0.007 0.000 0.214 144 G C 1.523 176.422 174.900 -0.002 0.000 1.136 144 G CA 0.495 45.596 45.100 0.002 0.000 0.789 144 G HN 0.940 nan 8.290 nan 0.000 0.536 145 S N -1.495 114.202 115.700 -0.004 0.000 2.502 145 S HA 0.385 4.859 4.470 0.007 0.000 0.215 145 S C 1.897 176.491 174.600 -0.011 0.000 1.009 145 S CA 1.028 59.223 58.200 -0.008 0.000 0.908 145 S CB 0.256 63.450 63.200 -0.010 0.000 0.801 145 S HN 1.362 nan 8.310 nan 0.000 0.505 146 G N 0.824 109.620 108.800 -0.007 0.000 2.199 146 G HA2 -0.184 3.780 3.960 0.007 0.000 0.254 146 G HA3 -0.184 3.780 3.960 0.007 0.000 0.254 146 G C -0.373 174.520 174.900 -0.011 0.000 0.982 146 G CA 0.322 45.420 45.100 -0.005 0.000 0.632 146 G HN 0.578 nan 8.290 nan 0.000 0.529 147 D N -0.224 120.165 120.400 -0.019 0.000 2.384 147 D HA 0.618 5.262 4.640 0.007 0.000 0.250 147 D C 0.949 177.228 176.300 -0.036 0.000 1.029 147 D CA -0.678 53.304 54.000 -0.030 0.000 0.990 147 D CB 0.897 41.678 40.800 -0.032 0.000 1.175 147 D HN 0.232 nan 8.370 nan 0.000 0.532 148 I N 0.975 121.512 120.570 -0.055 0.000 2.556 148 I HA 0.011 4.184 4.170 0.007 0.000 0.284 148 I C 1.262 177.354 176.117 -0.041 0.000 1.114 148 I CA 0.610 61.850 61.300 -0.100 0.000 1.418 148 I CB 0.545 38.421 38.000 -0.206 0.000 1.394 148 I HN 0.340 nan 8.210 nan 0.000 0.552 149 E N 3.577 123.751 120.200 -0.043 0.000 2.467 149 E HA 0.112 4.466 4.350 0.007 0.000 0.213 149 E C 0.183 176.818 176.600 0.057 0.000 0.823 149 E CA -0.039 56.373 56.400 0.021 0.000 1.233 149 E CB 0.668 30.374 29.700 0.009 0.000 1.233 149 E HN 0.632 nan 8.360 nan 0.000 0.585 150 N N -0.118 118.583 118.700 0.002 0.000 2.461 150 N HA 0.116 4.860 4.740 0.007 0.000 0.284 150 N C -0.746 174.752 175.510 -0.020 0.000 1.049 150 N CA -0.184 52.892 53.050 0.044 0.000 0.889 150 N CB 0.781 39.279 38.487 0.019 0.000 1.365 150 N HN -0.081 nan 8.380 nan 0.000 0.499 151 Y N 2.377 122.672 120.300 -0.007 0.000 2.529 151 Y HA 0.122 4.675 4.550 0.006 0.000 0.290 151 Y C 1.111 176.997 175.900 -0.023 0.000 1.177 151 Y CA 0.374 58.463 58.100 -0.018 0.000 1.305 151 Y CB 0.054 38.502 38.460 -0.019 0.000 1.047 151 Y HN 0.639 nan 8.280 nan 0.000 0.522 152 N N -0.672 118.076 118.700 0.080 0.000 2.280 152 N HA -0.050 4.694 4.740 0.007 0.000 0.192 152 N C -0.410 175.107 175.510 0.012 0.000 1.109 152 N CA 0.118 53.196 53.050 0.046 0.000 0.855 152 N CB 0.364 38.879 38.487 0.045 0.000 0.974 152 N HN 0.041 nan 8.380 nan 0.000 0.482 153 D N 0.205 120.595 120.400 -0.017 0.000 2.485 153 D HA 0.289 4.933 4.640 0.007 0.000 0.229 153 D C 0.781 177.040 176.300 -0.069 0.000 1.101 153 D CA -0.506 53.478 54.000 -0.025 0.000 0.906 153 D CB 0.720 41.507 40.800 -0.022 0.000 1.019 153 D HN 0.112 nan 8.370 nan 0.000 0.516 154 A N 2.884 125.669 122.820 -0.058 0.000 2.032 154 A HA -0.185 4.139 4.320 0.007 0.000 0.221 154 A C 2.024 179.485 177.584 -0.205 0.000 1.165 154 A CA 1.793 53.746 52.037 -0.139 0.000 0.645 154 A CB -0.441 18.508 19.000 -0.086 0.000 0.807 154 A HN 0.566 nan 8.150 nan 0.000 0.453 155 T N 0.256 114.800 114.554 -0.016 0.000 2.701 155 T HA -0.170 4.184 4.350 0.007 0.000 0.263 155 T C 2.150 176.864 174.700 0.023 0.000 1.040 155 T CA 1.697 63.872 62.100 0.126 0.000 1.147 155 T CB -0.305 68.693 68.868 0.216 0.000 0.865 155 T HN 0.889 nan 8.240 nan 0.000 0.426 156 Q N 0.860 120.644 119.800 -0.026 0.000 2.224 156 Q HA -0.018 4.326 4.340 0.007 0.000 0.203 156 Q C 2.100 178.025 176.000 -0.124 0.000 0.970 156 Q CA 1.103 56.877 55.803 -0.049 0.000 0.865 156 Q CB -0.654 28.049 28.738 -0.057 0.000 0.922 156 Q HN 0.297 nan 8.270 nan 0.000 0.445 157 V N 0.805 120.585 119.914 -0.224 0.000 2.720 157 V HA -0.202 3.922 4.120 0.007 0.000 0.256 157 V C 1.991 177.984 176.094 -0.170 0.000 1.082 157 V CA 2.014 64.144 62.300 -0.282 0.000 1.101 157 V CB -0.448 31.134 31.823 -0.402 0.000 0.693 157 V HN 0.301 nan 8.190 nan 0.000 0.479 158 R N -0.591 119.750 120.500 -0.265 0.000 2.195 158 R HA 0.088 4.432 4.340 0.007 0.000 0.197 158 R C 1.460 177.741 176.300 -0.031 0.000 0.990 158 R CA 0.662 56.575 56.100 -0.311 0.000 1.048 158 R CB 0.048 29.724 30.300 -1.040 0.000 0.997 158 R HN 0.431 nan 8.270 nan 0.000 0.502 159 D N -1.235 119.201 120.400 0.059 0.000 2.379 159 D HA 0.121 4.765 4.640 0.007 0.000 0.208 159 D C -0.073 176.278 176.300 0.084 0.000 1.065 159 D CA 0.202 54.285 54.000 0.139 0.000 0.848 159 D CB 0.349 41.268 40.800 0.199 0.000 0.949 159 D HN 0.082 nan 8.370 nan 0.000 0.509 160 c N 0.768 119.390 118.600 0.036 0.000 2.407 160 c HA 0.458 5.032 4.570 0.007 0.000 0.366 160 c C 0.783 174.874 174.090 0.002 0.000 1.213 160 c CA -1.000 55.338 56.329 0.016 0.000 2.011 160 c CB 1.419 43.920 42.510 -0.015 0.000 2.306 160 c HN 0.056 nan 8.230 nan 0.000 0.527 161 R N 1.246 121.739 120.500 -0.012 0.000 2.370 161 R HA 0.214 4.558 4.340 0.007 0.000 0.309 161 R C -0.495 175.747 176.300 -0.096 0.000 1.059 161 R CA -0.374 55.702 56.100 -0.040 0.000 0.981 161 R CB 0.155 30.432 30.300 -0.039 0.000 0.972 161 R HN 0.478 nan 8.270 nan 0.000 0.437 162 L N 5.168 126.289 121.223 -0.170 0.000 2.485 162 L HA -0.008 4.336 4.340 0.007 0.000 0.279 162 L C 0.386 177.119 176.870 -0.228 0.000 1.124 162 L CA 0.779 55.459 54.840 -0.268 0.000 0.888 162 L CB -0.027 41.718 42.059 -0.523 0.000 1.217 162 L HN 0.924 nan 8.230 nan 0.000 0.464 163 T N 1.485 115.951 114.554 -0.146 0.000 3.882 163 T HA -0.177 4.177 4.350 0.007 0.000 0.366 163 T C 1.103 175.716 174.700 -0.145 0.000 0.760 163 T CA 1.135 63.152 62.100 -0.139 0.000 1.931 163 T CB -2.487 66.274 68.868 -0.177 0.000 1.807 163 T HN 2.402 nan 8.240 nan 0.000 0.790 164 G N -1.046 107.687 108.800 -0.112 0.000 2.184 164 G HA2 -0.204 3.760 3.960 0.007 0.000 0.264 164 G HA3 -0.204 3.760 3.960 0.007 0.000 0.264 164 G C 0.032 174.876 174.900 -0.093 0.000 0.975 164 G CA 0.016 45.061 45.100 -0.091 0.000 0.642 164 G HN 0.975 nan 8.290 nan 0.000 0.536 165 L N 1.214 122.352 121.223 -0.142 0.000 2.410 165 L HA 0.374 4.718 4.340 0.007 0.000 0.273 165 L C 1.386 178.238 176.870 -0.031 0.000 1.144 165 L CA -0.383 54.378 54.840 -0.132 0.000 0.863 165 L CB 0.638 42.473 42.059 -0.373 0.000 1.140 165 L HN 0.192 nan 8.230 nan 0.000 0.463 166 L N 3.641 124.876 121.223 0.019 0.000 2.660 166 L HA -0.077 4.267 4.340 0.007 0.000 0.272 166 L C 0.313 177.321 176.870 0.231 0.000 1.194 166 L CA 0.189 55.051 54.840 0.037 0.000 0.945 166 L CB -0.148 41.816 42.059 -0.157 0.000 1.212 166 L HN 0.566 nan 8.230 nan 0.000 0.490 167 D N 3.936 124.480 120.400 0.240 0.000 2.313 167 D HA 0.347 4.991 4.640 0.007 0.000 0.239 167 D C -0.238 176.222 176.300 0.266 0.000 1.142 167 D CA -0.301 53.839 54.000 0.233 0.000 0.847 167 D CB 0.849 41.736 40.800 0.146 0.000 1.082 167 D HN 0.246 nan 8.370 nan 0.000 0.480 168 L N 2.401 123.683 121.223 0.098 0.000 2.439 168 L HA 0.350 4.694 4.340 0.007 0.000 0.269 168 L C 0.645 177.456 176.870 -0.100 0.000 1.179 168 L CA -0.736 53.986 54.840 -0.197 0.000 0.828 168 L CB 0.950 42.819 42.059 -0.317 0.000 1.106 168 L HN 0.484 nan 8.230 nan 0.000 0.467 169 A N 4.640 127.361 122.820 -0.165 0.000 2.915 169 A HA 0.291 4.615 4.320 0.007 0.000 0.292 169 A C 1.002 178.566 177.584 -0.033 0.000 1.632 169 A CA -0.343 51.671 52.037 -0.039 0.000 1.337 169 A CB -0.505 18.485 19.000 -0.016 0.000 1.111 169 A HN 0.817 nan 8.150 nan 0.000 0.569 170 L N 1.068 122.297 121.223 0.010 0.000 2.633 170 L HA -0.103 4.241 4.340 0.007 0.000 0.235 170 L C 2.479 179.367 176.870 0.031 0.000 1.163 170 L CA 1.074 55.926 54.840 0.019 0.000 0.859 170 L CB -0.222 41.872 42.059 0.059 0.000 0.973 170 L HN 0.902 nan 8.230 nan 0.000 0.451 171 E N 0.915 121.134 120.200 0.032 0.000 2.318 171 E HA -0.070 4.284 4.350 0.007 0.000 0.193 171 E C 0.351 176.956 176.600 0.007 0.000 0.998 171 E CA 0.046 56.453 56.400 0.011 0.000 0.859 171 E CB 0.149 29.844 29.700 -0.009 0.000 0.812 171 E HN 0.360 nan 8.360 nan 0.000 0.492 172 K N 1.706 122.117 120.400 0.019 0.000 2.368 172 K HA 0.006 4.330 4.320 0.007 0.000 0.282 172 K C 0.149 176.778 176.600 0.048 0.000 1.035 172 K CA 0.234 56.544 56.287 0.039 0.000 0.973 172 K CB 1.009 33.549 32.500 0.067 0.000 0.957 172 K HN -0.027 nan 8.250 nan 0.000 0.474 173 D N 1.975 122.405 120.400 0.050 0.000 2.178 173 D HA -0.222 4.422 4.640 0.007 0.000 0.201 173 D C 1.462 177.803 176.300 0.069 0.000 0.980 173 D CA 1.238 55.264 54.000 0.042 0.000 0.842 173 D CB 0.073 40.894 40.800 0.035 0.000 0.948 173 D HN 0.626 nan 8.370 nan 0.000 0.472 174 Y N 0.287 120.594 120.300 0.013 0.000 2.145 174 Y HA -0.189 4.366 4.550 0.007 0.000 0.286 174 Y C 2.021 177.967 175.900 0.076 0.000 1.145 174 Y CA 1.399 59.524 58.100 0.041 0.000 1.148 174 Y CB -0.481 38.011 38.460 0.053 0.000 0.981 174 Y HN -0.088 nan 8.280 nan 0.000 0.507 175 V N 1.013 120.962 119.914 0.059 0.000 2.295 175 V HA -0.322 3.802 4.120 0.007 0.000 0.246 175 V C 2.366 178.421 176.094 -0.064 0.000 1.049 175 V CA 2.392 64.689 62.300 -0.005 0.000 1.024 175 V CB -0.665 31.138 31.823 -0.033 0.000 0.648 175 V HN 0.351 nan 8.190 nan 0.000 0.447 176 R N 0.278 120.745 120.500 -0.055 0.000 2.096 176 R HA -0.126 4.218 4.340 0.007 0.000 0.235 176 R C 2.495 178.729 176.300 -0.110 0.000 1.127 176 R CA 1.695 57.754 56.100 -0.069 0.000 0.968 176 R CB -0.517 29.757 30.300 -0.043 0.000 0.861 176 R HN 0.500 nan 8.270 nan 0.000 0.440 177 S N 0.697 116.318 115.700 -0.132 0.000 2.368 177 S HA -0.051 4.423 4.470 0.007 0.000 0.224 177 S C 1.641 176.116 174.600 -0.208 0.000 1.029 177 S CA 0.889 58.998 58.200 -0.151 0.000 0.988 177 S CB 0.017 63.140 63.200 -0.129 0.000 0.838 177 S HN 0.160 nan 8.310 nan 0.000 0.462 178 K N 1.588 121.814 120.400 -0.291 0.000 2.057 178 K HA 0.097 4.421 4.320 0.007 0.000 0.207 178 K C 1.933 178.363 176.600 -0.284 0.000 1.049 178 K CA 1.005 57.123 56.287 -0.281 0.000 0.931 178 K CB -0.778 31.555 32.500 -0.278 0.000 0.714 178 K HN 0.387 nan 8.250 nan 0.000 0.440 179 I N 0.903 121.325 120.570 -0.247 0.000 2.252 179 I HA -0.241 3.933 4.170 0.007 0.000 0.245 179 I C 2.312 178.266 176.117 -0.272 0.000 1.102 179 I CA 1.177 62.287 61.300 -0.317 0.000 1.385 179 I CB -0.304 37.590 38.000 -0.178 0.000 1.064 179 I HN 0.043 nan 8.210 nan 0.000 0.414 180 A N 0.108 122.794 122.820 -0.223 0.000 1.969 180 A HA -0.254 4.070 4.320 0.007 0.000 0.218 180 A C 2.297 179.747 177.584 -0.224 0.000 1.169 180 A CA 1.815 53.717 52.037 -0.225 0.000 0.635 180 A CB -0.606 18.294 19.000 -0.167 0.000 0.810 180 A HN 0.541 nan 8.150 nan 0.000 0.445 181 E N -1.389 118.698 120.200 -0.187 0.000 2.072 181 E HA -0.247 4.107 4.350 0.007 0.000 0.191 181 E C 1.842 178.376 176.600 -0.111 0.000 0.985 181 E CA 1.481 57.793 56.400 -0.146 0.000 0.801 181 E CB -0.386 29.241 29.700 -0.122 0.000 0.750 181 E HN 0.694 nan 8.360 nan 0.000 0.452 182 Y N 1.067 121.190 120.300 -0.295 0.000 2.145 182 Y HA -0.159 4.396 4.550 0.007 0.000 0.286 182 Y C 2.084 177.889 175.900 -0.157 0.000 1.145 182 Y CA 1.987 59.932 58.100 -0.259 0.000 1.148 182 Y CB -0.395 37.696 38.460 -0.615 0.000 0.981 182 Y HN 0.018 nan 8.280 nan 0.000 0.507 183 M N 0.180 119.464 119.600 -0.528 0.000 2.213 183 M HA -0.216 4.268 4.480 0.007 0.000 0.263 183 M C 1.677 177.811 176.300 -0.276 0.000 1.062 183 M CA 1.494 56.449 55.300 -0.574 0.000 1.105 183 M CB -0.343 31.834 32.600 -0.705 0.000 1.385 183 M HN 0.261 nan 8.290 nan 0.000 0.417 184 N N -0.633 117.899 118.700 -0.280 0.000 2.331 184 N HA -0.148 4.596 4.740 0.007 0.000 0.180 184 N C 1.569 177.000 175.510 -0.133 0.000 1.019 184 N CA 1.038 53.886 53.050 -0.337 0.000 0.881 184 N CB -0.411 37.692 38.487 -0.641 0.000 0.972 184 N HN 0.384 nan 8.380 nan 0.000 0.435 185 H N 1.265 120.229 119.070 -0.178 0.000 2.353 185 H HA 0.067 4.627 4.556 0.007 0.000 0.300 185 H C 2.023 177.325 175.328 -0.043 0.000 1.090 185 H CA 1.306 57.309 56.048 -0.076 0.000 1.327 185 H CB -0.343 29.391 29.762 -0.046 0.000 1.383 185 H HN 0.102 nan 8.280 nan 0.000 0.508 186 L N -0.578 120.565 121.223 -0.133 0.000 2.056 186 L HA -0.124 4.220 4.340 0.007 0.000 0.207 186 L C 2.646 179.487 176.870 -0.048 0.000 1.078 186 L CA 1.200 55.962 54.840 -0.129 0.000 0.749 186 L CB -0.390 41.596 42.059 -0.121 0.000 0.901 186 L HN 0.247 nan 8.230 nan 0.000 0.433 187 I N 0.022 120.595 120.570 0.005 0.000 2.179 187 I HA -0.304 3.870 4.170 0.007 0.000 0.242 187 I C 2.069 178.221 176.117 0.059 0.000 1.088 187 I CA 1.298 62.602 61.300 0.007 0.000 1.357 187 I CB -0.390 37.634 38.000 0.039 0.000 1.051 187 I HN 0.272 nan 8.210 nan 0.000 0.409 188 D N 0.789 121.245 120.400 0.093 0.000 2.218 188 D HA -0.122 4.522 4.640 0.007 0.000 0.204 188 D C 2.193 178.583 176.300 0.150 0.000 0.976 188 D CA 1.205 55.298 54.000 0.155 0.000 0.853 188 D CB -0.160 40.755 40.800 0.190 0.000 0.939 188 D HN 0.374 nan 8.370 nan 0.000 0.481 189 I N -0.360 120.261 120.570 0.084 0.000 2.394 189 I HA -0.102 4.072 4.170 0.007 0.000 0.251 189 I C 1.751 177.944 176.117 0.127 0.000 1.136 189 I CA 1.321 62.665 61.300 0.074 0.000 1.425 189 I CB 0.100 38.091 38.000 -0.015 0.000 1.079 189 I HN 0.173 nan 8.210 nan 0.000 0.425 190 G N 0.279 109.140 108.800 0.102 0.000 2.559 190 G HA2 -0.143 3.821 3.960 0.007 0.000 0.202 190 G HA3 -0.143 3.821 3.960 0.007 0.000 0.202 190 G C 0.323 175.179 174.900 -0.074 0.000 0.992 190 G CA -0.061 45.107 45.100 0.113 0.000 0.764 190 G HN 0.198 nan 8.290 nan 0.000 0.525 191 V N -0.372 119.428 119.914 -0.190 0.000 2.872 191 V HA 0.690 4.814 4.120 0.007 0.000 0.307 191 V C 1.220 177.038 176.094 -0.460 0.000 1.072 191 V CA 1.008 63.086 62.300 -0.370 0.000 1.148 191 V CB 1.494 33.041 31.823 -0.460 0.000 0.954 191 V HN 1.329 nan 8.190 nan 0.000 0.490 192 A N 2.844 125.309 122.820 -0.592 0.000 2.303 192 A HA 0.787 5.111 4.320 0.007 0.000 0.217 192 A C 1.099 178.467 177.584 -0.361 0.000 1.205 192 A CA 0.569 52.242 52.037 -0.606 0.000 0.875 192 A CB -0.436 18.264 19.000 -0.499 0.000 0.910 192 A HN 2.085 nan 8.150 nan 0.000 0.501 193 G N -1.810 106.727 108.800 -0.439 0.000 2.320 193 G HA2 0.481 4.445 3.960 0.007 0.000 0.296 193 G HA3 0.481 4.445 3.960 0.007 0.000 0.296 193 G C -1.670 172.940 174.900 -0.483 0.000 1.306 193 G CA -0.680 44.353 45.100 -0.112 0.000 0.836 193 G HN 0.185 nan 8.290 nan 0.000 0.517 194 F N -0.345 119.582 119.950 -0.038 0.000 2.601 194 F HA 0.662 5.193 4.527 0.006 0.000 0.309 194 F C 0.227 175.663 175.800 -0.607 0.000 1.089 194 F CA -0.856 57.018 58.000 -0.210 0.000 0.940 194 F CB 2.545 41.425 39.000 -0.199 0.000 1.273 194 F HN 0.473 nan 8.300 nan 0.000 0.450 195 R N 3.490 123.707 120.500 -0.470 0.000 2.221 195 R HA 0.530 4.874 4.340 0.007 0.000 0.327 195 R C -1.524 174.616 176.300 -0.267 0.000 1.033 195 R CA -0.376 55.235 56.100 -0.815 0.000 0.887 195 R CB 0.518 30.468 30.300 -0.583 0.000 1.057 195 R HN 0.785 nan 8.270 nan 0.000 0.455 196 L N 4.733 125.824 121.223 -0.220 0.000 2.268 196 L HA 0.184 4.528 4.340 0.007 0.000 0.289 196 L C 0.098 176.973 176.870 0.009 0.000 1.064 196 L CA -0.577 54.221 54.840 -0.070 0.000 0.824 196 L CB 0.984 43.005 42.059 -0.064 0.000 1.202 196 L HN 0.661 nan 8.230 nan 0.000 0.433 197 D N 3.401 123.850 120.400 0.081 0.000 2.414 197 D HA 0.290 4.934 4.640 0.007 0.000 0.242 197 D C 0.871 177.270 176.300 0.165 0.000 1.129 197 D CA 0.520 54.624 54.000 0.174 0.000 0.885 197 D CB 0.991 41.965 40.800 0.290 0.000 1.198 197 D HN 0.723 nan 8.370 nan 0.000 0.437 198 A N 2.670 125.613 122.820 0.205 0.000 2.704 198 A HA -0.245 4.079 4.320 0.007 0.000 0.299 198 A C 1.799 179.494 177.584 0.186 0.000 1.507 198 A CA 1.170 53.369 52.037 0.269 0.000 0.776 198 A CB -2.058 17.154 19.000 0.353 0.000 1.027 198 A HN 0.448 nan 8.150 nan 0.000 0.475 199 S N -0.455 115.273 115.700 0.046 0.000 2.399 199 S HA -0.149 4.325 4.470 0.007 0.000 0.231 199 S C 1.866 176.368 174.600 -0.163 0.000 1.022 199 S CA 1.437 59.597 58.200 -0.066 0.000 0.983 199 S CB -0.145 62.929 63.200 -0.210 0.000 0.803 199 S HN 0.867 nan 8.310 nan 0.000 0.480 200 K N 0.649 120.905 120.400 -0.240 0.000 2.360 200 K HA -0.134 4.190 4.320 0.007 0.000 0.201 200 K C 0.945 177.330 176.600 -0.358 0.000 1.046 200 K CA 1.115 57.222 56.287 -0.300 0.000 0.945 200 K CB -0.140 32.163 32.500 -0.328 0.000 0.750 200 K HN 0.481 nan 8.250 nan 0.000 0.464 201 H N -0.383 118.673 119.070 -0.023 0.000 2.539 201 H HA 0.185 4.745 4.556 0.007 0.000 0.269 201 H C 0.071 175.357 175.328 -0.070 0.000 0.980 201 H CA 0.269 56.284 56.048 -0.055 0.000 1.152 201 H CB 0.183 29.952 29.762 0.012 0.000 1.407 201 H HN 0.172 nan 8.280 nan 0.000 0.564 202 M N -0.073 119.551 119.600 0.040 0.000 2.465 202 M HA 0.184 4.668 4.480 0.007 0.000 0.316 202 M C -0.972 175.376 176.300 0.080 0.000 1.121 202 M CA -0.850 54.494 55.300 0.074 0.000 0.934 202 M CB 2.191 34.879 32.600 0.146 0.000 1.692 202 M HN -0.025 nan 8.290 nan 0.000 0.444 203 W N 2.895 124.248 121.300 0.089 0.000 2.210 203 W HA 0.193 4.856 4.660 0.006 0.000 0.330 203 W C -1.682 174.835 176.519 -0.004 0.000 1.334 203 W CA -0.882 56.479 57.345 0.026 0.000 1.227 203 W CB -0.242 29.215 29.460 -0.004 0.000 1.178 203 W HN 0.499 nan 8.180 nan 0.000 0.560 204 P HA -0.199 nan 4.420 nan 0.000 0.217 204 P C 1.684 179.003 177.300 0.031 0.000 1.148 204 P CA 2.309 65.348 63.100 -0.102 0.000 0.828 204 P CB 0.099 31.558 31.700 -0.402 0.000 0.783 205 G N -0.338 108.507 108.800 0.074 0.000 2.408 205 G HA2 -0.208 3.756 3.960 0.007 0.000 0.217 205 G HA3 -0.208 3.756 3.960 0.007 0.000 0.217 205 G C 1.215 176.146 174.900 0.051 0.000 1.150 205 G CA 0.677 45.802 45.100 0.041 0.000 0.776 205 G HN 0.178 nan 8.290 nan 0.000 0.542 206 D N 0.602 121.064 120.400 0.103 0.000 2.144 206 D HA -0.032 4.612 4.640 0.007 0.000 0.200 206 D C 2.525 178.861 176.300 0.059 0.000 0.978 206 D CA 0.336 54.385 54.000 0.082 0.000 0.833 206 D CB -0.057 40.825 40.800 0.135 0.000 0.961 206 D HN 0.361 nan 8.370 nan 0.000 0.470 207 I N 0.602 121.222 120.570 0.083 0.000 2.252 207 I HA -0.250 3.924 4.170 0.007 0.000 0.245 207 I C 2.309 178.439 176.117 0.022 0.000 1.102 207 I CA 0.865 62.200 61.300 0.058 0.000 1.385 207 I CB -0.065 38.004 38.000 0.114 0.000 1.064 207 I HN -0.108 nan 8.210 nan 0.000 0.414 208 K N 1.751 122.169 120.400 0.029 0.000 2.057 208 K HA -0.109 4.215 4.320 0.007 0.000 0.207 208 K C 2.061 178.657 176.600 -0.006 0.000 1.049 208 K CA 1.768 58.061 56.287 0.010 0.000 0.931 208 K CB -0.526 31.983 32.500 0.015 0.000 0.714 208 K HN 0.258 nan 8.250 nan 0.000 0.440 209 A N 0.561 123.379 122.820 -0.004 0.000 1.908 209 A HA -0.149 4.175 4.320 0.007 0.000 0.218 209 A C 2.292 179.858 177.584 -0.030 0.000 1.181 209 A CA 1.897 53.926 52.037 -0.014 0.000 0.627 209 A CB -0.687 18.307 19.000 -0.010 0.000 0.818 209 A HN 0.365 nan 8.150 nan 0.000 0.445 210 I N -0.494 120.052 120.570 -0.040 0.000 2.353 210 I HA -0.199 3.975 4.170 0.007 0.000 0.248 210 I C 2.125 178.185 176.117 -0.094 0.000 1.119 210 I CA 0.883 62.138 61.300 -0.075 0.000 1.417 210 I CB -0.218 37.728 38.000 -0.091 0.000 1.078 210 I HN 0.270 nan 8.210 nan 0.000 0.421 211 L N 0.093 121.268 121.223 -0.079 0.000 2.275 211 L HA -0.175 4.169 4.340 0.007 0.000 0.215 211 L C 1.840 178.677 176.870 -0.055 0.000 1.119 211 L CA 0.774 55.564 54.840 -0.083 0.000 0.790 211 L CB -0.673 41.347 42.059 -0.065 0.000 0.919 211 L HN 0.239 nan 8.230 nan 0.000 0.443 212 D N 0.816 121.193 120.400 -0.038 0.000 2.178 212 D HA -0.136 4.508 4.640 0.007 0.000 0.202 212 D C 1.752 178.042 176.300 -0.017 0.000 0.974 212 D CA 1.176 55.164 54.000 -0.021 0.000 0.841 212 D CB 0.016 40.806 40.800 -0.015 0.000 0.953 212 D HN 0.329 nan 8.370 nan 0.000 0.478 213 K N -0.121 120.260 120.400 -0.032 0.000 2.458 213 K HA 0.074 4.398 4.320 0.007 0.000 0.194 213 K C -0.024 176.565 176.600 -0.018 0.000 1.024 213 K CA -0.250 56.024 56.287 -0.022 0.000 1.108 213 K CB 0.513 32.985 32.500 -0.046 0.000 0.846 213 K HN -0.022 nan 8.250 nan 0.000 0.518 214 L N 1.085 122.290 121.223 -0.029 0.000 2.375 214 L HA 0.192 4.536 4.340 0.007 0.000 0.271 214 L C 0.538 177.466 176.870 0.097 0.000 1.107 214 L CA -0.373 54.446 54.840 -0.035 0.000 0.806 214 L CB 0.597 42.613 42.059 -0.071 0.000 1.146 214 L HN 0.149 nan 8.230 nan 0.000 0.447 215 H N 0.778 119.837 119.070 -0.019 0.000 2.597 215 H HA 0.193 4.753 4.556 0.006 0.000 0.370 215 H C -0.182 175.141 175.328 -0.008 0.000 1.281 215 H CA -0.630 55.414 56.048 -0.007 0.000 1.422 215 H CB 0.728 30.493 29.762 0.006 0.000 1.524 215 H HN 0.581 nan 8.280 nan 0.000 0.607 216 N N -0.029 118.749 118.700 0.130 0.000 2.445 216 N HA 0.148 4.892 4.740 0.007 0.000 0.264 216 N C -0.397 175.143 175.510 0.050 0.000 1.227 216 N CA -0.634 52.450 53.050 0.056 0.000 0.963 216 N CB 0.857 39.364 38.487 0.034 0.000 1.188 216 N HN 0.207 nan 8.380 nan 0.000 0.491 217 L N 1.042 122.247 121.223 -0.031 0.000 2.483 217 L HA 0.017 4.361 4.340 0.007 0.000 0.275 217 L C 0.748 177.697 176.870 0.131 0.000 1.220 217 L CA -0.074 54.708 54.840 -0.097 0.000 0.833 217 L CB -0.022 41.708 42.059 -0.549 0.000 1.102 217 L HN 0.605 nan 8.230 nan 0.000 0.490 218 N N 0.153 119.012 118.700 0.264 0.000 2.374 218 N HA -0.103 4.641 4.740 0.007 0.000 0.269 218 N C 1.110 176.824 175.510 0.339 0.000 1.310 218 N CA 0.307 53.555 53.050 0.331 0.000 0.877 218 N CB 0.625 39.397 38.487 0.474 0.000 1.096 218 N HN 0.620 nan 8.380 nan 0.000 0.484 219 S N 2.497 118.284 115.700 0.145 0.000 2.507 219 S HA -0.093 4.381 4.470 0.007 0.000 0.235 219 S C 1.251 175.829 174.600 -0.036 0.000 0.988 219 S CA 0.415 58.661 58.200 0.076 0.000 0.944 219 S CB -0.055 63.160 63.200 0.025 0.000 0.762 219 S HN 0.619 nan 8.310 nan 0.000 0.526 220 N N 0.168 118.768 118.700 -0.168 0.000 2.396 220 N HA 0.010 4.754 4.740 0.007 0.000 0.180 220 N C 0.703 175.894 175.510 -0.531 0.000 1.028 220 N CA 1.014 53.791 53.050 -0.456 0.000 0.893 220 N CB -0.092 37.881 38.487 -0.857 0.000 0.967 220 N HN 0.628 nan 8.380 nan 0.000 0.440 221 W N -0.558 120.645 121.300 -0.162 0.000 2.904 221 W HA 0.284 4.947 4.660 0.005 0.000 0.265 221 W C -0.089 176.033 176.519 -0.661 0.000 1.138 221 W CA -0.210 56.847 57.345 -0.480 0.000 1.455 221 W CB 0.046 29.042 29.460 -0.773 0.000 0.924 221 W HN -0.183 nan 8.180 nan 0.000 0.619 222 F N 1.006 121.062 119.950 0.176 0.000 2.523 222 F HA 0.491 5.021 4.527 0.004 0.000 0.329 222 F C -1.927 173.902 175.800 0.049 0.000 1.061 222 F CA -2.784 55.273 58.000 0.095 0.000 0.967 222 F CB -0.253 38.795 39.000 0.080 0.000 1.218 222 F HN -0.453 nan 8.300 nan 0.000 0.480 223 P HA 0.204 nan 4.420 nan 0.000 0.271 223 P C -0.848 176.519 177.300 0.111 0.000 1.218 223 P CA -0.440 62.729 63.100 0.116 0.000 0.780 223 P CB 0.441 32.194 31.700 0.089 0.000 0.901 224 A N 2.326 125.187 122.820 0.068 0.000 2.561 224 A HA 0.385 4.709 4.320 0.007 0.000 0.234 224 A C 1.516 179.129 177.584 0.048 0.000 1.055 224 A CA 0.786 52.854 52.037 0.052 0.000 0.756 224 A CB -1.425 17.592 19.000 0.028 0.000 0.986 224 A HN 0.933 nan 8.150 nan 0.000 0.505 225 G N 1.553 110.377 108.800 0.040 0.000 2.159 225 G HA2 -0.204 3.760 3.960 0.007 0.000 0.256 225 G HA3 -0.204 3.760 3.960 0.007 0.000 0.256 225 G C 0.415 175.333 174.900 0.030 0.000 0.977 225 G CA 0.387 45.505 45.100 0.030 0.000 0.652 225 G HN 1.232 nan 8.290 nan 0.000 0.531 226 S N 0.978 116.702 115.700 0.039 0.000 2.531 226 S HA 0.443 4.917 4.470 0.007 0.000 0.279 226 S C 0.544 175.129 174.600 -0.026 0.000 1.305 226 S CA -0.033 58.177 58.200 0.017 0.000 1.058 226 S CB 1.113 64.335 63.200 0.037 0.000 0.899 226 S HN 0.449 nan 8.310 nan 0.000 0.493 227 K N 3.542 123.927 120.400 -0.026 0.000 2.110 227 K HA 0.389 4.713 4.320 0.007 0.000 0.263 227 K C -2.562 174.014 176.600 -0.040 0.000 0.975 227 K CA -2.218 54.052 56.287 -0.028 0.000 0.895 227 K CB 0.645 33.132 32.500 -0.022 0.000 1.060 227 K HN 0.341 nan 8.250 nan 0.000 0.448 228 P HA -0.079 nan 4.420 nan 0.000 0.268 228 P C -0.528 176.841 177.300 0.116 0.000 1.204 228 P CA -0.138 62.969 63.100 0.012 0.000 0.768 228 P CB 0.277 32.049 31.700 0.120 0.000 0.842 229 F N 4.836 124.786 119.950 -0.001 0.000 2.543 229 F HA 0.188 4.720 4.527 0.008 0.000 0.375 229 F C -0.213 175.664 175.800 0.128 0.000 1.075 229 F CA -0.461 57.574 58.000 0.059 0.000 1.225 229 F CB -0.102 38.990 39.000 0.153 0.000 1.099 229 F HN 0.121 nan 8.300 nan 0.000 0.561 230 I N 8.632 129.010 120.570 -0.319 0.000 2.436 230 I HA 0.211 4.385 4.170 0.007 0.000 0.289 230 I C -1.174 174.689 176.117 -0.422 0.000 1.010 230 I CA -0.778 60.325 61.300 -0.329 0.000 1.098 230 I CB 1.225 39.139 38.000 -0.144 0.000 1.266 230 I HN 0.563 nan 8.210 nan 0.000 0.434 231 Y N 3.417 123.415 120.300 -0.504 0.000 2.373 231 Y HA 0.730 5.285 4.550 0.007 0.000 0.336 231 Y C -0.761 175.065 175.900 -0.124 0.000 0.979 231 Y CA -1.224 56.681 58.100 -0.324 0.000 1.080 231 Y CB 0.949 39.175 38.460 -0.389 0.000 1.190 231 Y HN 0.496 nan 8.280 nan 0.000 0.446 232 Q N 2.284 122.108 119.800 0.041 0.000 2.256 232 Q HA 0.251 4.595 4.340 0.007 0.000 0.257 232 Q C -0.700 175.333 176.000 0.055 0.000 0.936 232 Q CA -0.905 54.896 55.803 -0.003 0.000 0.903 232 Q CB 2.302 31.026 28.738 -0.022 0.000 1.263 232 Q HN 0.712 nan 8.270 nan 0.000 0.440 233 E N 2.773 123.012 120.200 0.066 0.000 1.944 233 E HA 0.129 4.483 4.350 0.007 0.000 0.272 233 E C -1.269 175.394 176.600 0.105 0.000 1.195 233 E CA -0.130 56.381 56.400 0.186 0.000 0.926 233 E CB 0.322 30.146 29.700 0.207 0.000 1.051 233 E HN 0.330 nan 8.360 nan 0.000 0.404 234 V N 7.215 127.215 119.914 0.144 0.000 2.349 234 V HA 0.274 4.398 4.120 0.007 0.000 0.284 234 V C 0.242 176.432 176.094 0.160 0.000 1.014 234 V CA -0.639 61.661 62.300 0.001 0.000 0.826 234 V CB 1.233 32.946 31.823 -0.183 0.000 1.009 234 V HN 0.574 nan 8.190 nan 0.000 0.431 235 I N 4.249 124.814 120.570 -0.008 0.000 2.311 235 I HA 0.228 4.402 4.170 0.007 0.000 0.297 235 I C -0.125 175.975 176.117 -0.028 0.000 1.131 235 I CA 0.397 61.613 61.300 -0.140 0.000 1.289 235 I CB 0.353 38.116 38.000 -0.395 0.000 1.446 235 I HN 0.576 nan 8.210 nan 0.000 0.524 236 D N 7.979 128.427 120.400 0.080 0.000 2.404 236 D HA 0.384 5.028 4.640 0.007 0.000 0.267 236 D C -0.195 176.155 176.300 0.082 0.000 1.194 236 D CA -0.299 53.742 54.000 0.069 0.000 0.910 236 D CB 0.579 41.433 40.800 0.091 0.000 1.090 236 D HN 0.265 nan 8.370 nan 0.000 0.511 237 L N 0.975 122.229 121.223 0.051 0.000 2.946 237 L HA 0.616 4.960 4.340 0.007 0.000 0.189 237 L C 1.972 178.877 176.870 0.058 0.000 1.249 237 L CA -0.888 53.991 54.840 0.065 0.000 1.098 237 L CB -0.346 41.741 42.059 0.047 0.000 2.064 237 L HN 0.289 nan 8.230 nan 0.000 0.522 238 G N -0.827 108.005 108.800 0.054 0.000 2.492 238 G HA2 0.117 4.081 3.960 0.007 0.000 0.308 238 G HA3 0.117 4.081 3.960 0.007 0.000 0.308 238 G C 0.465 175.385 174.900 0.032 0.000 1.323 238 G CA -0.099 45.027 45.100 0.043 0.000 1.132 238 G HN 0.884 nan 8.290 nan 0.000 0.630 239 G N -0.358 108.457 108.800 0.026 0.000 2.689 239 G HA2 0.197 4.161 3.960 0.007 0.000 0.298 239 G HA3 0.197 4.161 3.960 0.007 0.000 0.298 239 G C 0.117 175.031 174.900 0.023 0.000 0.527 239 G CA 0.815 45.928 45.100 0.021 0.000 1.247 239 G HN 0.593 nan 8.290 nan 0.000 0.232 240 E N 2.490 122.706 120.200 0.026 0.000 2.340 240 E HA 0.252 4.606 4.350 0.007 0.000 0.273 240 E C -1.614 175.002 176.600 0.026 0.000 0.891 240 E CA -2.032 54.386 56.400 0.031 0.000 0.757 240 E CB 2.579 32.301 29.700 0.036 0.000 1.231 240 E HN 0.169 nan 8.360 nan 0.000 0.439 241 P HA -0.054 nan 4.420 nan 0.000 0.220 241 P C 0.308 177.614 177.300 0.010 0.000 1.148 241 P CA 1.027 64.136 63.100 0.015 0.000 0.803 241 P CB 0.340 32.047 31.700 0.011 0.000 0.782 242 I N -0.035 120.540 120.570 0.009 0.000 2.396 242 I HA 0.151 4.325 4.170 0.007 0.000 0.292 242 I C 0.500 176.643 176.117 0.044 0.000 0.999 242 I CA -0.450 60.861 61.300 0.019 0.000 1.310 242 I CB 0.962 38.965 38.000 0.005 0.000 1.404 242 I HN -0.255 nan 8.210 nan 0.000 0.496 243 K N 3.450 123.884 120.400 0.056 0.000 2.328 243 K HA 0.425 4.749 4.320 0.007 0.000 0.246 243 K C 0.523 177.177 176.600 0.091 0.000 0.955 243 K CA -0.678 55.635 56.287 0.045 0.000 0.817 243 K CB 1.803 34.297 32.500 -0.010 0.000 1.208 243 K HN 0.335 nan 8.250 nan 0.000 0.432 244 S N 0.474 116.219 115.700 0.075 0.000 2.374 244 S HA -0.206 4.268 4.470 0.007 0.000 0.227 244 S C 1.830 176.373 174.600 -0.095 0.000 1.037 244 S CA 2.102 60.374 58.200 0.120 0.000 1.024 244 S CB -0.343 62.963 63.200 0.176 0.000 0.861 244 S HN 0.802 nan 8.310 nan 0.000 0.456 245 S N 1.752 117.141 115.700 -0.518 0.000 2.419 245 S HA -0.172 4.302 4.470 0.007 0.000 0.235 245 S C 1.180 175.390 174.600 -0.650 0.000 1.019 245 S CA 1.331 58.748 58.200 -1.305 0.000 0.982 245 S CB -0.563 62.167 63.200 -0.782 0.000 0.789 245 S HN 0.377 nan 8.310 nan 0.000 0.490 246 D N 0.495 120.736 120.400 -0.266 0.000 2.351 246 D HA -0.041 4.603 4.640 0.007 0.000 0.216 246 D C 0.475 176.563 176.300 -0.353 0.000 0.968 246 D CA 0.958 54.803 54.000 -0.260 0.000 0.899 246 D CB -0.259 40.377 40.800 -0.273 0.000 0.907 246 D HN 0.666 nan 8.370 nan 0.000 0.514 247 Y N -1.405 118.875 120.300 -0.033 0.000 2.531 247 Y HA 0.152 4.706 4.550 0.006 0.000 0.249 247 Y C 1.330 177.411 175.900 0.302 0.000 1.168 247 Y CA -0.530 57.641 58.100 0.119 0.000 1.226 247 Y CB 0.087 38.624 38.460 0.129 0.000 1.177 247 Y HN -0.177 nan 8.280 nan 0.000 0.527 248 F N -0.011 120.065 119.950 0.210 0.000 2.269 248 F HA -0.055 4.479 4.527 0.011 0.000 0.301 248 F C 2.249 178.208 175.800 0.266 0.000 1.082 248 F CA 1.070 59.197 58.000 0.212 0.000 1.360 248 F CB -1.157 37.917 39.000 0.125 0.000 1.041 248 F HN 0.146 nan 8.300 nan 0.000 0.512 249 G N -0.663 108.363 108.800 0.377 0.000 2.534 249 G HA2 -0.189 3.775 3.960 0.007 0.000 0.217 249 G HA3 -0.189 3.775 3.960 0.007 0.000 0.217 249 G C 1.532 176.567 174.900 0.225 0.000 1.128 249 G CA 0.384 45.657 45.100 0.288 0.000 0.784 249 G HN 0.252 nan 8.290 nan 0.000 0.542 250 N N 0.293 119.120 118.700 0.212 0.000 2.388 250 N HA 0.233 4.977 4.740 0.007 0.000 0.176 250 N C 1.145 176.655 175.510 0.001 0.000 1.062 250 N CA 0.991 54.100 53.050 0.098 0.000 0.895 250 N CB 1.185 39.753 38.487 0.135 0.000 1.018 250 N HN 0.437 nan 8.380 nan 0.000 0.456 251 G N -0.194 108.683 108.800 0.127 0.000 2.373 251 G HA2 0.073 4.037 3.960 0.007 0.000 0.250 251 G HA3 0.073 4.037 3.960 0.007 0.000 0.250 251 G C -1.272 173.826 174.900 0.331 0.000 1.304 251 G CA -0.885 44.231 45.100 0.026 0.000 0.948 251 G HN -0.028 nan 8.290 nan 0.000 0.474 252 R N -0.840 119.796 120.500 0.227 0.000 2.583 252 R HA 0.635 4.979 4.340 0.007 0.000 0.268 252 R C 0.072 176.491 176.300 0.198 0.000 1.101 252 R CA -0.002 56.223 56.100 0.208 0.000 1.180 252 R CB 1.287 31.692 30.300 0.175 0.000 1.128 252 R HN 1.044 nan 8.270 nan 0.000 0.568 253 V N -2.732 117.302 119.914 0.200 0.000 2.962 253 V HA 0.453 4.577 4.120 0.007 0.000 0.313 253 V C 0.004 176.200 176.094 0.171 0.000 1.099 253 V CA -1.113 61.313 62.300 0.210 0.000 0.971 253 V CB 1.828 33.826 31.823 0.291 0.000 1.028 253 V HN 0.908 nan 8.190 nan 0.000 0.430 254 T N -0.242 114.423 114.554 0.185 0.000 2.814 254 T HA 0.418 4.772 4.350 0.007 0.000 0.297 254 T C -0.115 174.615 174.700 0.049 0.000 0.956 254 T CA -0.026 62.158 62.100 0.141 0.000 1.123 254 T CB 0.897 69.840 68.868 0.125 0.000 0.902 254 T HN 0.973 nan 8.240 nan 0.000 0.528 255 E N 2.513 122.635 120.200 -0.130 0.000 1.986 255 E HA 0.300 4.654 4.350 0.007 0.000 0.264 255 E C -0.381 175.968 176.600 -0.418 0.000 1.023 255 E CA -1.172 55.112 56.400 -0.194 0.000 0.834 255 E CB -0.568 29.014 29.700 -0.198 0.000 1.111 255 E HN 0.666 nan 8.360 nan 0.000 0.417 256 F N 2.398 122.267 119.950 -0.136 0.000 2.502 256 F HA 0.018 4.549 4.527 0.008 0.000 0.298 256 F C 1.607 177.311 175.800 -0.161 0.000 1.111 256 F CA 0.781 58.710 58.000 -0.118 0.000 1.445 256 F CB 0.199 39.232 39.000 0.056 0.000 1.081 256 F HN 0.373 nan 8.300 nan 0.000 0.558 257 K N -1.252 119.096 120.400 -0.086 0.000 2.296 257 K HA -0.167 4.157 4.320 0.007 0.000 0.200 257 K C 1.670 178.085 176.600 -0.308 0.000 1.048 257 K CA 0.750 56.971 56.287 -0.111 0.000 0.966 257 K CB -0.339 32.129 32.500 -0.053 0.000 0.754 257 K HN 0.230 nan 8.250 nan 0.000 0.466 258 Y N 1.544 121.373 120.300 -0.785 0.000 2.049 258 Y HA -0.238 4.316 4.550 0.005 0.000 0.277 258 Y C 2.418 178.224 175.900 -0.157 0.000 1.143 258 Y CA 2.099 59.785 58.100 -0.691 0.000 1.115 258 Y CB -0.689 37.358 38.460 -0.687 0.000 0.975 258 Y HN 0.047 nan 8.280 nan 0.000 0.487 259 G N -0.916 107.889 108.800 0.008 0.000 2.421 259 G HA2 -0.144 3.820 3.960 0.007 0.000 0.217 259 G HA3 -0.144 3.820 3.960 0.007 0.000 0.217 259 G C 1.733 176.664 174.900 0.052 0.000 1.143 259 G CA 0.725 45.858 45.100 0.055 0.000 0.784 259 G HN 0.613 nan 8.290 nan 0.000 0.541 260 A N 0.612 123.473 122.820 0.068 0.000 1.898 260 A HA 0.073 4.397 4.320 0.007 0.000 0.216 260 A C 2.358 180.002 177.584 0.101 0.000 1.181 260 A CA 1.588 53.685 52.037 0.101 0.000 0.620 260 A CB -0.186 18.891 19.000 0.129 0.000 0.819 260 A HN 0.201 nan 8.150 nan 0.000 0.442 261 K N -0.869 119.616 120.400 0.142 0.000 2.076 261 K HA 0.034 4.358 4.320 0.007 0.000 0.204 261 K C 1.878 178.489 176.600 0.017 0.000 1.051 261 K CA 0.871 57.284 56.287 0.211 0.000 0.949 261 K CB -0.560 32.213 32.500 0.454 0.000 0.726 261 K HN 0.420 nan 8.250 nan 0.000 0.443 262 L N 0.965 122.135 121.223 -0.088 0.000 2.141 262 L HA -0.036 4.308 4.340 0.007 0.000 0.209 262 L C 2.033 178.707 176.870 -0.328 0.000 1.094 262 L CA 1.850 56.434 54.840 -0.426 0.000 0.763 262 L CB -0.868 40.915 42.059 -0.460 0.000 0.908 262 L HN 0.184 nan 8.230 nan 0.000 0.437 263 G N -1.911 106.779 108.800 -0.183 0.000 2.418 263 G HA2 -0.314 3.650 3.960 0.007 0.000 0.217 263 G HA3 -0.314 3.650 3.960 0.007 0.000 0.217 263 G C 1.573 176.295 174.900 -0.297 0.000 1.158 263 G CA 1.159 46.137 45.100 -0.203 0.000 0.771 263 G HN 0.474 nan 8.290 nan 0.000 0.545 264 T N -0.954 113.493 114.554 -0.178 0.000 3.023 264 T HA 0.040 4.394 4.350 0.007 0.000 0.266 264 T C 2.263 176.883 174.700 -0.133 0.000 1.093 264 T CA 1.370 63.386 62.100 -0.141 0.000 1.129 264 T CB -0.032 68.916 68.868 0.135 0.000 0.899 264 T HN 0.000 nan 8.240 nan 0.000 0.491 265 V N 1.469 121.276 119.914 -0.178 0.000 2.407 265 V HA 0.040 4.164 4.120 0.007 0.000 0.245 265 V C 2.682 178.593 176.094 -0.305 0.000 1.041 265 V CA 1.063 63.236 62.300 -0.213 0.000 1.040 265 V CB -0.367 31.247 31.823 -0.348 0.000 0.671 265 V HN 0.500 nan 8.190 nan 0.000 0.455 266 I N -0.001 120.341 120.570 -0.381 0.000 2.315 266 I HA -0.163 4.011 4.170 0.007 0.000 0.248 266 I C 2.470 178.403 176.117 -0.307 0.000 1.117 266 I CA 1.516 62.596 61.300 -0.367 0.000 1.404 266 I CB -0.800 36.982 38.000 -0.364 0.000 1.071 266 I HN 0.298 nan 8.210 nan 0.000 0.419 267 R N 1.086 121.353 120.500 -0.388 0.000 2.307 267 R HA -0.003 4.341 4.340 0.007 0.000 0.199 267 R C 0.233 176.375 176.300 -0.263 0.000 1.000 267 R CA 0.055 55.869 56.100 -0.478 0.000 1.023 267 R CB 0.069 29.696 30.300 -1.120 0.000 0.908 267 R HN 0.246 nan 8.270 nan 0.000 0.473 268 K N -0.493 119.810 120.400 -0.161 0.000 3.125 268 K HA -0.173 4.151 4.320 0.007 0.000 0.268 268 K C -0.941 175.793 176.600 0.223 0.000 1.078 268 K CA 0.442 56.729 56.287 -0.000 0.000 0.775 268 K CB -1.109 31.385 32.500 -0.009 0.000 1.253 268 K HN 0.133 nan 8.250 nan 0.000 0.486 269 W N 1.777 123.066 121.300 -0.019 0.000 2.253 269 W HA 0.152 4.817 4.660 0.007 0.000 0.348 269 W C 1.096 177.627 176.519 0.020 0.000 1.229 269 W CA -0.417 56.928 57.345 0.001 0.000 1.335 269 W CB -0.200 29.262 29.460 0.004 0.000 1.165 269 W HN 0.440 nan 8.180 nan 0.000 0.631 270 N N -0.415 118.417 118.700 0.220 0.000 2.702 270 N HA -0.217 4.527 4.740 0.007 0.000 0.261 270 N C 0.788 176.376 175.510 0.129 0.000 0.965 270 N CA 0.984 54.108 53.050 0.123 0.000 0.795 270 N CB -1.193 37.358 38.487 0.107 0.000 0.909 270 N HN 1.003 nan 8.380 nan 0.000 0.546 271 G N -1.970 106.904 108.800 0.123 0.000 2.189 271 G HA2 -0.389 3.575 3.960 0.007 0.000 0.267 271 G HA3 -0.389 3.575 3.960 0.007 0.000 0.267 271 G C 0.033 175.028 174.900 0.158 0.000 0.975 271 G CA 0.603 45.778 45.100 0.124 0.000 0.644 271 G HN 0.675 nan 8.290 nan 0.000 0.537 272 E N 0.849 121.150 120.200 0.169 0.000 2.404 272 E HA 0.435 4.789 4.350 0.007 0.000 0.261 272 E C 0.700 177.263 176.600 -0.061 0.000 1.074 272 E CA 0.644 57.149 56.400 0.176 0.000 0.917 272 E CB 0.946 30.764 29.700 0.196 0.000 0.965 272 E HN 0.815 nan 8.360 nan 0.000 0.433 273 K N 0.898 121.118 120.400 -0.299 0.000 2.551 273 K HA 0.296 4.620 4.320 0.007 0.000 0.269 273 K C 0.516 176.880 176.600 -0.393 0.000 0.949 273 K CA -0.739 55.298 56.287 -0.416 0.000 0.849 273 K CB 1.013 33.192 32.500 -0.534 0.000 1.411 273 K HN 0.236 nan 8.250 nan 0.000 0.432 274 M N 1.292 120.702 119.600 -0.315 0.000 2.195 274 M HA -0.182 4.302 4.480 0.007 0.000 0.260 274 M C 1.791 178.055 176.300 -0.059 0.000 1.066 274 M CA 2.418 57.546 55.300 -0.287 0.000 1.089 274 M CB -0.368 32.033 32.600 -0.332 0.000 1.377 274 M HN 0.872 nan 8.290 nan 0.000 0.411 275 S N -0.445 115.226 115.700 -0.049 0.000 2.469 275 S HA -0.151 4.323 4.470 0.007 0.000 0.238 275 S C 1.447 176.269 174.600 0.370 0.000 0.998 275 S CA 0.785 59.123 58.200 0.230 0.000 0.957 275 S CB -0.678 62.592 63.200 0.117 0.000 0.764 275 S HN 0.446 nan 8.310 nan 0.000 0.514 276 Y N 1.607 122.003 120.300 0.161 0.000 2.571 276 Y HA 0.324 4.878 4.550 0.006 0.000 0.294 276 Y C 1.738 177.806 175.900 0.281 0.000 1.141 276 Y CA -0.780 57.434 58.100 0.191 0.000 1.308 276 Y CB -0.775 37.828 38.460 0.238 0.000 1.002 276 Y HN 0.303 nan 8.280 nan 0.000 0.551 277 L N -0.166 121.201 121.223 0.240 0.000 2.650 277 L HA -0.087 4.257 4.340 0.007 0.000 0.235 277 L C 2.254 179.034 176.870 -0.149 0.000 1.149 277 L CA 0.516 55.338 54.840 -0.029 0.000 0.887 277 L CB -0.340 41.480 42.059 -0.399 0.000 1.021 277 L HN 0.114 nan 8.230 nan 0.000 0.441 278 K N 1.699 121.858 120.400 -0.402 0.000 2.063 278 K HA -0.183 4.141 4.320 0.007 0.000 0.208 278 K C 1.187 177.496 176.600 -0.485 0.000 1.048 278 K CA 1.720 57.394 56.287 -1.022 0.000 0.928 278 K CB 0.082 32.106 32.500 -0.794 0.000 0.713 278 K HN 0.429 nan 8.250 nan 0.000 0.442 279 N N -0.447 118.170 118.700 -0.139 0.000 2.389 279 N HA -0.076 4.668 4.740 0.007 0.000 0.260 279 N C -0.626 174.929 175.510 0.075 0.000 1.191 279 N CA -0.497 52.513 53.050 -0.068 0.000 0.885 279 N CB -0.559 37.897 38.487 -0.051 0.000 1.162 279 N HN 0.235 nan 8.380 nan 0.000 0.512 280 W N 1.428 122.549 121.300 -0.298 0.000 2.231 280 W HA 0.309 4.973 4.660 0.006 0.000 0.341 280 W C 0.541 176.708 176.519 -0.585 0.000 1.298 280 W CA 2.007 58.940 57.345 -0.687 0.000 1.266 280 W CB 0.428 29.397 29.460 -0.819 0.000 1.172 280 W HN 0.466 nan 8.180 nan 0.000 0.568 281 G N 3.942 111.853 108.800 -1.482 0.000 2.541 281 G HA2 -0.304 3.660 3.960 0.007 0.000 0.208 281 G HA3 -0.304 3.660 3.960 0.007 0.000 0.208 281 G C 0.431 174.775 174.900 -0.928 0.000 1.191 281 G CA 0.164 44.459 45.100 -1.341 0.000 1.217 281 G HN 0.480 nan 8.290 nan 0.000 0.566 282 E N 0.828 120.819 120.200 -0.348 0.000 2.160 282 E HA 0.060 4.414 4.350 0.007 0.000 0.195 282 E C 2.525 179.000 176.600 -0.209 0.000 0.991 282 E CA 1.765 58.078 56.400 -0.145 0.000 0.810 282 E CB -0.605 29.104 29.700 0.015 0.000 0.742 282 E HN 0.761 nan 8.360 nan 0.000 0.466 283 G N -0.496 108.182 108.800 -0.203 0.000 2.479 283 G HA2 -0.220 3.744 3.960 0.007 0.000 0.220 283 G HA3 -0.220 3.744 3.960 0.007 0.000 0.220 283 G C 0.413 175.175 174.900 -0.230 0.000 1.115 283 G CA 0.384 45.393 45.100 -0.152 0.000 0.757 283 G HN 0.262 nan 8.290 nan 0.000 0.560 284 W N 0.049 120.910 121.300 -0.733 0.000 3.325 284 W HA 0.470 5.133 4.660 0.005 0.000 0.370 284 W C 1.543 177.659 176.519 -0.672 0.000 1.169 284 W CA -0.519 56.334 57.345 -0.820 0.000 1.874 284 W CB -0.074 28.585 29.460 -1.335 0.000 1.076 284 W HN 0.280 nan 8.180 nan 0.000 0.684 285 G N -0.398 108.245 108.800 -0.263 0.000 2.143 285 G HA2 -0.303 3.661 3.960 0.007 0.000 0.248 285 G HA3 -0.303 3.661 3.960 0.007 0.000 0.248 285 G C 0.076 175.067 174.900 0.152 0.000 0.991 285 G CA -0.431 44.638 45.100 -0.051 0.000 0.689 285 G HN 0.009 nan 8.290 nan 0.000 0.522 286 F N 0.296 120.199 119.950 -0.077 0.000 2.399 286 F HA 0.575 5.104 4.527 0.005 0.000 0.313 286 F C 1.482 177.339 175.800 0.095 0.000 1.202 286 F CA -1.332 56.640 58.000 -0.047 0.000 1.192 286 F CB 0.275 39.112 39.000 -0.272 0.000 1.256 286 F HN 0.342 nan 8.300 nan 0.000 0.558 287 V N -0.011 120.139 119.914 0.394 0.000 3.096 287 V HA 0.264 4.388 4.120 0.007 0.000 0.306 287 V C -2.379 173.898 176.094 0.304 0.000 1.088 287 V CA -1.764 60.757 62.300 0.369 0.000 1.129 287 V CB -0.439 31.629 31.823 0.408 0.000 1.014 287 V HN 0.527 nan 8.190 nan 0.000 0.486 288 P HA 0.038 nan 4.420 nan 0.000 0.265 288 P C 0.975 178.240 177.300 -0.059 0.000 1.187 288 P CA 0.565 63.695 63.100 0.050 0.000 0.766 288 P CB 0.692 32.349 31.700 -0.070 0.000 0.820 289 S N 2.391 118.037 115.700 -0.091 0.000 2.387 289 S HA -0.215 4.259 4.470 0.007 0.000 0.230 289 S C 1.190 175.584 174.600 -0.343 0.000 1.035 289 S CA 2.051 59.976 58.200 -0.460 0.000 1.014 289 S CB -0.958 62.040 63.200 -0.336 0.000 0.836 289 S HN 0.614 nan 8.310 nan 0.000 0.466 290 D N -0.153 120.105 120.400 -0.238 0.000 2.378 290 D HA -0.044 4.600 4.640 0.007 0.000 0.222 290 D C 1.400 177.552 176.300 -0.247 0.000 0.980 290 D CA 0.509 54.377 54.000 -0.220 0.000 0.907 290 D CB -0.164 40.503 40.800 -0.222 0.000 0.899 290 D HN 0.253 nan 8.370 nan 0.000 0.527 291 R N -0.061 120.257 120.500 -0.303 0.000 2.543 291 R HA 0.515 4.859 4.340 0.007 0.000 0.323 291 R C -0.262 175.957 176.300 -0.135 0.000 1.002 291 R CA -0.261 55.662 56.100 -0.296 0.000 1.106 291 R CB 0.624 30.463 30.300 -0.768 0.000 1.280 291 R HN 0.201 nan 8.270 nan 0.000 0.549 292 A N 1.287 124.018 122.820 -0.149 0.000 2.317 292 A HA 0.565 4.889 4.320 0.007 0.000 0.327 292 A C -0.739 176.804 177.584 -0.069 0.000 1.178 292 A CA -0.522 51.449 52.037 -0.110 0.000 0.817 292 A CB 1.170 20.038 19.000 -0.220 0.000 1.189 292 A HN 0.138 nan 8.150 nan 0.000 0.489 293 L N 4.987 126.198 121.223 -0.020 0.000 2.318 293 L HA 0.598 4.942 4.340 0.007 0.000 0.277 293 L C -0.385 176.448 176.870 -0.062 0.000 1.008 293 L CA -0.328 54.512 54.840 -0.001 0.000 0.846 293 L CB 0.717 42.773 42.059 -0.005 0.000 1.220 293 L HN 0.682 nan 8.230 nan 0.000 0.423 294 V N 3.139 122.928 119.914 -0.208 0.000 2.975 294 V HA 0.835 4.959 4.120 0.007 0.000 0.318 294 V C -0.631 175.308 176.094 -0.259 0.000 1.077 294 V CA -0.602 61.375 62.300 -0.539 0.000 1.000 294 V CB 1.855 33.035 31.823 -1.072 0.000 1.066 294 V HN 0.711 nan 8.190 nan 0.000 0.452 295 F N -1.218 118.500 119.950 -0.386 0.000 2.769 295 F HA 0.708 5.239 4.527 0.006 0.000 0.313 295 F C -0.034 175.760 175.800 -0.010 0.000 1.146 295 F CA -0.868 57.023 58.000 -0.181 0.000 0.934 295 F CB 0.614 39.525 39.000 -0.148 0.000 1.283 295 F HN 0.251 nan 8.300 nan 0.000 0.443 296 V N 0.093 120.138 119.914 0.218 0.000 2.346 296 V HA 0.026 4.150 4.120 0.007 0.000 0.244 296 V C 0.220 176.513 176.094 0.331 0.000 1.037 296 V CA 2.046 64.470 62.300 0.207 0.000 1.029 296 V CB -0.530 31.348 31.823 0.092 0.000 0.663 296 V HN 0.920 nan 8.190 nan 0.000 0.454 297 D N -0.485 120.184 120.400 0.448 0.000 2.570 297 D HA 0.317 4.961 4.640 0.007 0.000 0.244 297 D C -1.004 175.488 176.300 0.319 0.000 1.178 297 D CA -0.645 53.609 54.000 0.423 0.000 0.881 297 D CB 1.824 42.831 40.800 0.345 0.000 1.453 297 D HN 0.287 nan 8.370 nan 0.000 0.447 298 N N -1.656 117.138 118.700 0.156 0.000 2.761 298 N HA 0.107 4.851 4.740 0.007 0.000 0.283 298 N C 1.083 176.506 175.510 -0.145 0.000 1.377 298 N CA -0.502 52.499 53.050 -0.081 0.000 0.791 298 N CB 0.468 38.745 38.487 -0.350 0.000 1.540 298 N HN 0.594 nan 8.380 nan 0.000 0.539 299 H N -0.741 118.139 119.070 -0.317 0.000 2.456 299 H HA 0.020 4.580 4.556 0.006 0.000 0.296 299 H C -0.358 174.596 175.328 -0.624 0.000 1.079 299 H CA 1.162 56.771 56.048 -0.731 0.000 1.322 299 H CB -0.140 28.896 29.762 -1.210 0.000 1.388 299 H HN 0.527 nan 8.280 nan 0.000 0.538 300 N N 1.059 119.117 118.700 -1.070 0.000 2.671 300 N HA 0.021 4.765 4.740 0.007 0.000 0.303 300 N C 0.021 175.437 175.510 -0.157 0.000 1.351 300 N CA 0.086 52.758 53.050 -0.630 0.000 0.991 300 N CB -0.132 38.002 38.487 -0.589 0.000 1.307 300 N HN 0.647 nan 8.380 nan 0.000 0.512 301 N N -1.159 117.496 118.700 -0.075 0.000 1.844 301 N HA -0.129 4.615 4.740 0.007 0.000 0.232 301 N C 0.689 176.276 175.510 0.128 0.000 1.452 301 N CA 0.222 53.326 53.050 0.091 0.000 0.701 301 N CB -0.479 38.124 38.487 0.193 0.000 1.038 301 N HN 0.312 nan 8.380 nan 0.000 0.573 302 Q N 1.074 120.919 119.800 0.075 0.000 2.432 302 Q HA 0.109 4.453 4.340 0.007 0.000 0.205 302 Q C 0.573 176.745 176.000 0.286 0.000 0.945 302 Q CA 0.600 56.505 55.803 0.170 0.000 0.924 302 Q CB -0.088 28.737 28.738 0.145 0.000 1.016 302 Q HN 0.491 nan 8.270 nan 0.000 0.503 303 R N -0.707 119.901 120.500 0.179 0.000 2.700 303 R HA 0.437 4.781 4.340 0.007 0.000 0.399 303 R C 0.493 176.983 176.300 0.316 0.000 1.115 303 R CA 0.026 56.290 56.100 0.272 0.000 1.058 303 R CB 0.266 30.524 30.300 -0.069 0.000 1.389 303 R HN 0.198 nan 8.270 nan 0.000 0.582 304 G N 1.168 110.126 108.800 0.264 0.000 2.175 304 G HA2 -0.321 3.643 3.960 0.007 0.000 0.265 304 G HA3 -0.321 3.643 3.960 0.007 0.000 0.265 304 G C 0.030 175.032 174.900 0.169 0.000 0.979 304 G CA 0.419 45.651 45.100 0.221 0.000 0.663 304 G HN 0.671 nan 8.290 nan 0.000 0.533 305 H N 0.880 120.002 119.070 0.087 0.000 2.768 305 H HA 0.457 5.017 4.556 0.006 0.000 0.219 305 H C 1.187 176.518 175.328 0.004 0.000 1.898 305 H CA 0.962 57.062 56.048 0.085 0.000 1.313 305 H CB -0.350 29.533 29.762 0.202 0.000 1.701 305 H HN 1.024 nan 8.280 nan 0.000 0.534 306 G N -0.214 108.596 108.800 0.016 0.000 2.325 306 G HA2 0.091 4.055 3.960 0.007 0.000 0.285 306 G HA3 0.091 4.055 3.960 0.007 0.000 0.285 306 G C -1.009 173.853 174.900 -0.063 0.000 1.303 306 G CA -0.599 44.465 45.100 -0.060 0.000 0.970 306 G HN 0.459 nan 8.290 nan 0.000 0.490 307 A N -0.513 122.196 122.820 -0.185 0.000 2.584 307 A HA 0.573 4.897 4.320 0.007 0.000 0.239 307 A C 1.768 179.400 177.584 0.079 0.000 1.043 307 A CA 2.816 54.766 52.037 -0.146 0.000 0.756 307 A CB -0.386 18.332 19.000 -0.471 0.000 0.963 307 A HN 2.895 nan 8.150 nan 0.000 0.511 308 G N 1.128 109.992 108.800 0.107 0.000 3.435 308 G HA2 0.415 4.378 3.960 0.007 0.000 0.197 308 G HA3 0.415 4.378 3.960 0.007 0.000 0.197 308 G C 1.484 176.464 174.900 0.132 0.000 1.497 308 G CA 0.883 46.079 45.100 0.159 0.000 1.043 308 G HN 2.986 nan 8.290 nan 0.000 0.466 309 G N 0.030 108.901 108.800 0.118 0.000 2.499 309 G HA2 0.268 4.232 3.960 0.007 0.000 0.232 309 G HA3 0.268 4.232 3.960 0.007 0.000 0.232 309 G C 1.175 176.170 174.900 0.159 0.000 1.251 309 G CA 2.009 47.184 45.100 0.124 0.000 0.917 309 G HN 2.023 nan 8.290 nan 0.000 0.580 310 A N -0.379 122.562 122.820 0.202 0.000 2.169 310 A HA 0.448 4.772 4.320 0.007 0.000 0.212 310 A C 2.512 180.263 177.584 0.277 0.000 1.153 310 A CA 2.312 54.507 52.037 0.263 0.000 0.756 310 A CB -0.521 18.660 19.000 0.303 0.000 0.813 310 A HN 2.162 nan 8.150 nan 0.000 0.471 311 S N -0.199 115.628 115.700 0.210 0.000 2.489 311 S HA 0.105 4.579 4.470 0.007 0.000 0.228 311 S C 0.720 175.265 174.600 -0.091 0.000 0.995 311 S CA -0.228 57.926 58.200 -0.077 0.000 0.934 311 S CB -0.455 62.753 63.200 0.013 0.000 0.771 311 S HN 0.248 nan 8.310 nan 0.000 0.522 312 I N 3.124 123.722 120.570 0.046 0.000 2.821 312 I HA 0.058 4.232 4.170 0.007 0.000 0.294 312 I C 0.332 176.493 176.117 0.074 0.000 1.210 312 I CA 0.039 61.393 61.300 0.089 0.000 1.430 312 I CB -0.753 37.340 38.000 0.156 0.000 1.356 312 I HN 0.355 nan 8.210 nan 0.000 0.563 313 L N 7.220 128.508 121.223 0.108 0.000 2.312 313 L HA 0.437 4.781 4.340 0.007 0.000 0.281 313 L C 0.665 177.705 176.870 0.285 0.000 1.070 313 L CA -0.262 54.678 54.840 0.168 0.000 0.805 313 L CB 1.578 43.749 42.059 0.187 0.000 1.174 313 L HN 0.783 nan 8.230 nan 0.000 0.434 314 T N -1.641 112.951 114.554 0.063 0.000 2.716 314 T HA 0.328 4.682 4.350 0.007 0.000 0.286 314 T C 0.798 175.016 174.700 -0.803 0.000 1.052 314 T CA -0.633 61.251 62.100 -0.360 0.000 1.024 314 T CB 0.801 69.589 68.868 -0.133 0.000 1.349 314 T HN 0.415 nan 8.240 nan 0.000 0.525 315 F N -1.077 118.323 119.950 -0.916 0.000 2.307 315 F HA 0.163 4.693 4.527 0.006 0.000 0.301 315 F C 1.665 177.392 175.800 -0.121 0.000 1.076 315 F CA 0.061 57.750 58.000 -0.519 0.000 1.383 315 F CB -1.024 37.717 39.000 -0.431 0.000 1.055 315 F HN 0.553 nan 8.300 nan 0.000 0.526 316 W N 1.598 122.391 121.300 -0.844 0.000 2.392 316 W HA -0.094 4.570 4.660 0.007 0.000 0.279 316 W C 0.767 177.179 176.519 -0.178 0.000 1.225 316 W CA 0.887 57.916 57.345 -0.525 0.000 1.233 316 W CB -0.177 28.930 29.460 -0.588 0.000 1.122 316 W HN 0.011 nan 8.180 nan 0.000 0.561 317 D N 0.005 120.458 120.400 0.088 0.000 3.163 317 D HA 0.245 4.889 4.640 0.007 0.000 0.284 317 D C 1.483 177.899 176.300 0.194 0.000 1.368 317 D CA 0.253 54.323 54.000 0.116 0.000 0.895 317 D CB 0.229 41.080 40.800 0.085 0.000 1.061 317 D HN 0.028 nan 8.370 nan 0.000 0.496 318 A N 1.336 124.294 122.820 0.230 0.000 1.909 318 A HA -0.339 3.985 4.320 0.007 0.000 0.221 318 A C 2.205 179.970 177.584 0.302 0.000 1.223 318 A CA 1.787 54.024 52.037 0.333 0.000 0.658 318 A CB -0.447 18.631 19.000 0.131 0.000 0.831 318 A HN 0.311 nan 8.150 nan 0.000 0.462 319 R N -0.690 119.916 120.500 0.177 0.000 2.080 319 R HA -0.068 4.276 4.340 0.007 0.000 0.236 319 R C 2.161 178.556 176.300 0.158 0.000 1.137 319 R CA 1.829 58.022 56.100 0.154 0.000 0.943 319 R CB -0.393 29.963 30.300 0.093 0.000 0.846 319 R HN 0.567 nan 8.270 nan 0.000 0.431 320 L N -0.641 120.653 121.223 0.118 0.000 2.141 320 L HA -0.168 4.176 4.340 0.007 0.000 0.209 320 L C 2.282 179.213 176.870 0.101 0.000 1.094 320 L CA 0.919 55.790 54.840 0.052 0.000 0.763 320 L CB -0.539 41.516 42.059 -0.007 0.000 0.908 320 L HN 0.302 nan 8.230 nan 0.000 0.437 321 Y N 1.410 121.757 120.300 0.079 0.000 2.145 321 Y HA -0.278 4.277 4.550 0.008 0.000 0.286 321 Y C 2.575 178.561 175.900 0.144 0.000 1.145 321 Y CA 1.641 59.812 58.100 0.119 0.000 1.148 321 Y CB -0.116 38.473 38.460 0.215 0.000 0.981 321 Y HN -0.018 nan 8.280 nan 0.000 0.507 322 K N -0.512 120.073 120.400 0.309 0.000 2.152 322 K HA -0.231 4.093 4.320 0.007 0.000 0.206 322 K C 2.269 178.875 176.600 0.010 0.000 1.048 322 K CA 1.761 58.208 56.287 0.267 0.000 0.933 322 K CB -0.240 32.548 32.500 0.481 0.000 0.721 322 K HN 0.424 nan 8.250 nan 0.000 0.447 323 M N 0.079 119.594 119.600 -0.141 0.000 2.200 323 M HA -0.093 4.391 4.480 0.007 0.000 0.265 323 M C 2.120 178.216 176.300 -0.340 0.000 1.066 323 M CA 1.239 56.225 55.300 -0.523 0.000 1.127 323 M CB 0.003 32.414 32.600 -0.315 0.000 1.379 323 M HN 0.176 nan 8.290 nan 0.000 0.420 324 A N -0.359 122.313 122.820 -0.247 0.000 1.877 324 A HA -0.116 4.208 4.320 0.007 0.000 0.216 324 A C 1.968 179.473 177.584 -0.132 0.000 1.186 324 A CA 1.784 53.686 52.037 -0.225 0.000 0.620 324 A CB -1.084 17.797 19.000 -0.197 0.000 0.822 324 A HN 0.379 nan 8.150 nan 0.000 0.443 325 V N -0.010 119.776 119.914 -0.213 0.000 2.490 325 V HA -0.155 3.969 4.120 0.007 0.000 0.250 325 V C 2.719 178.792 176.094 -0.034 0.000 1.061 325 V CA 1.767 63.972 62.300 -0.157 0.000 1.064 325 V CB -1.305 30.350 31.823 -0.281 0.000 0.670 325 V HN 0.628 nan 8.190 nan 0.000 0.461 326 G N -0.926 107.850 108.800 -0.040 0.000 2.402 326 G HA2 -0.283 3.681 3.960 0.007 0.000 0.216 326 G HA3 -0.283 3.681 3.960 0.007 0.000 0.216 326 G C 1.543 176.509 174.900 0.109 0.000 1.162 326 G CA 0.826 45.941 45.100 0.024 0.000 0.777 326 G HN 0.483 nan 8.290 nan 0.000 0.539 327 F N 0.946 120.895 119.950 -0.002 0.000 2.134 327 F HA 0.022 4.555 4.527 0.009 0.000 0.299 327 F C 2.635 178.519 175.800 0.140 0.000 1.097 327 F CA 1.971 59.990 58.000 0.032 0.000 1.264 327 F CB -0.105 38.638 39.000 -0.428 0.000 1.001 327 F HN 0.156 nan 8.300 nan 0.000 0.479 328 M N 0.039 119.770 119.600 0.218 0.000 2.065 328 M HA -0.236 4.248 4.480 0.007 0.000 0.259 328 M C 1.979 178.365 176.300 0.143 0.000 1.069 328 M CA 2.025 57.491 55.300 0.277 0.000 1.110 328 M CB -0.526 32.228 32.600 0.256 0.000 1.328 328 M HN 0.276 nan 8.290 nan 0.000 0.405 329 L N 0.061 121.321 121.223 0.062 0.000 2.265 329 L HA -0.113 4.231 4.340 0.007 0.000 0.215 329 L C 2.525 179.448 176.870 0.088 0.000 1.117 329 L CA 0.841 55.700 54.840 0.032 0.000 0.782 329 L CB -0.730 41.326 42.059 -0.005 0.000 0.914 329 L HN 0.464 nan 8.230 nan 0.000 0.441 330 A N -2.300 120.559 122.820 0.065 0.000 2.044 330 A HA -0.041 4.283 4.320 0.007 0.000 0.213 330 A C 1.140 178.953 177.584 0.383 0.000 1.169 330 A CA 0.105 52.240 52.037 0.163 0.000 0.724 330 A CB -0.257 18.675 19.000 -0.113 0.000 0.840 330 A HN 0.281 nan 8.150 nan 0.000 0.463 331 H N 0.952 120.102 119.070 0.134 0.000 2.610 331 H HA 0.184 4.745 4.556 0.009 0.000 0.336 331 H C -1.715 173.704 175.328 0.151 0.000 1.087 331 H CA -1.380 54.714 56.048 0.076 0.000 1.405 331 H CB 1.546 31.214 29.762 -0.157 0.000 1.460 331 H HN 0.095 nan 8.280 nan 0.000 0.538 332 P HA -0.152 nan 4.420 nan 0.000 0.225 332 P C 0.234 177.623 177.300 0.148 0.000 1.148 332 P CA 0.614 63.735 63.100 0.036 0.000 0.779 332 P CB -0.232 31.445 31.700 -0.037 0.000 0.780 333 Y N 2.277 122.746 120.300 0.282 0.000 2.632 333 Y HA 0.318 4.872 4.550 0.007 0.000 0.329 333 Y C 1.304 177.266 175.900 0.103 0.000 1.174 333 Y CA 1.297 59.528 58.100 0.218 0.000 1.469 333 Y CB -0.390 38.239 38.460 0.280 0.000 1.242 333 Y HN 0.305 nan 8.280 nan 0.000 0.540 334 G N 4.663 113.089 108.800 -0.623 0.000 2.804 334 G HA2 -0.320 3.644 3.960 0.007 0.000 0.230 334 G HA3 -0.320 3.644 3.960 0.007 0.000 0.230 334 G C -1.277 173.530 174.900 -0.155 0.000 1.386 334 G CA -0.253 44.566 45.100 -0.470 0.000 0.875 334 G HN 0.876 nan 8.290 nan 0.000 0.557 335 F N 2.033 121.839 119.950 -0.240 0.000 2.404 335 F HA 0.624 5.153 4.527 0.003 0.000 0.354 335 F C 1.195 176.885 175.800 -0.184 0.000 1.122 335 F CA 0.053 57.941 58.000 -0.186 0.000 1.080 335 F CB 1.421 40.318 39.000 -0.171 0.000 1.131 335 F HN 0.800 nan 8.300 nan 0.000 0.471 336 T N 4.123 118.241 114.554 -0.726 0.000 2.806 336 T HA 0.430 4.784 4.350 0.007 0.000 0.290 336 T C -0.336 174.095 174.700 -0.448 0.000 0.966 336 T CA -0.907 60.912 62.100 -0.467 0.000 1.060 336 T CB 1.367 70.031 68.868 -0.340 0.000 0.927 336 T HN 0.774 nan 8.240 nan 0.000 0.485 337 R N 2.469 122.849 120.500 -0.200 0.000 2.387 337 R HA 0.599 4.943 4.340 0.007 0.000 0.314 337 R C -1.392 174.900 176.300 -0.013 0.000 0.958 337 R CA -0.715 55.319 56.100 -0.110 0.000 0.846 337 R CB 1.302 31.542 30.300 -0.100 0.000 1.147 337 R HN 0.598 nan 8.270 nan 0.000 0.447 338 V N 5.638 125.567 119.914 0.025 0.000 2.481 338 V HA 0.293 4.417 4.120 0.007 0.000 0.286 338 V C 0.215 176.368 176.094 0.100 0.000 1.042 338 V CA -0.680 61.670 62.300 0.084 0.000 0.928 338 V CB 1.483 33.401 31.823 0.159 0.000 0.986 338 V HN 0.805 nan 8.190 nan 0.000 0.462 339 M N 4.200 123.877 119.600 0.128 0.000 2.277 339 M HA 0.469 4.953 4.480 0.007 0.000 0.350 339 M C -0.130 176.207 176.300 0.061 0.000 1.180 339 M CA 0.694 56.066 55.300 0.119 0.000 1.103 339 M CB 1.441 34.146 32.600 0.174 0.000 1.577 339 M HN 0.594 nan 8.290 nan 0.000 0.459 340 S N 2.634 118.335 115.700 0.003 0.000 2.756 340 S HA 0.742 5.216 4.470 0.007 0.000 0.303 340 S C -1.169 173.483 174.600 0.087 0.000 1.135 340 S CA -0.594 57.615 58.200 0.015 0.000 1.066 340 S CB 0.643 63.794 63.200 -0.083 0.000 1.008 340 S HN 0.836 nan 8.310 nan 0.000 0.482 341 S N 2.718 118.441 115.700 0.037 0.000 2.766 341 S HA 0.785 5.259 4.470 0.007 0.000 0.307 341 S C -1.302 173.367 174.600 0.115 0.000 1.121 341 S CA -0.703 57.518 58.200 0.035 0.000 0.980 341 S CB 0.762 63.829 63.200 -0.222 0.000 1.159 341 S HN 0.742 nan 8.310 nan 0.000 0.546 342 Y N -0.834 119.530 120.300 0.106 0.000 2.524 342 Y HA 0.750 5.304 4.550 0.007 0.000 0.344 342 Y C -0.310 175.576 175.900 -0.023 0.000 1.012 342 Y CA -1.345 56.709 58.100 -0.076 0.000 1.068 342 Y CB 0.680 38.937 38.460 -0.338 0.000 1.249 342 Y HN 0.386 nan 8.280 nan 0.000 0.468 343 R N 1.767 122.334 120.500 0.111 0.000 2.441 343 R HA 0.410 4.754 4.340 0.007 0.000 0.284 343 R C -1.477 175.129 176.300 0.510 0.000 1.070 343 R CA -0.349 55.859 56.100 0.180 0.000 1.047 343 R CB 0.838 31.132 30.300 -0.009 0.000 1.016 343 R HN 0.967 nan 8.270 nan 0.000 0.477 344 W N 2.572 124.086 121.300 0.356 0.000 3.031 344 W HA 0.517 5.180 4.660 0.006 0.000 0.337 344 W C -2.611 174.066 176.519 0.264 0.000 1.187 344 W CA -2.582 54.919 57.345 0.259 0.000 1.166 344 W CB 0.305 29.904 29.460 0.231 0.000 1.437 344 W HN 0.331 nan 8.180 nan 0.000 0.551 345 P HA 0.147 nan 4.420 nan 0.000 0.263 345 P C -0.179 177.054 177.300 -0.111 0.000 1.601 345 P CA -0.049 63.057 63.100 0.010 0.000 1.161 345 P CB 0.210 31.939 31.700 0.049 0.000 1.730 346 R N 2.614 122.848 120.500 -0.445 0.000 2.538 346 R HA 0.043 4.387 4.340 0.007 0.000 0.282 346 R C 0.512 176.636 176.300 -0.293 0.000 1.009 346 R CA 0.591 56.385 56.100 -0.509 0.000 1.063 346 R CB 0.365 30.137 30.300 -0.880 0.000 0.945 346 R HN 0.492 nan 8.270 nan 0.000 0.414 347 Q N 4.259 123.895 119.800 -0.274 0.000 3.021 347 Q HA 0.170 4.514 4.340 0.007 0.000 0.234 347 Q C -1.451 174.462 176.000 -0.145 0.000 0.930 347 Q CA -0.409 55.318 55.803 -0.126 0.000 0.714 347 Q CB 0.672 29.397 28.738 -0.023 0.000 1.325 347 Q HN 0.381 nan 8.270 nan 0.000 0.473 348 F N 1.785 121.726 119.950 -0.015 0.000 2.456 348 F HA 0.206 4.737 4.527 0.006 0.000 0.358 348 F C 0.829 176.640 175.800 0.020 0.000 1.095 348 F CA 0.452 58.454 58.000 0.004 0.000 1.216 348 F CB 0.888 39.867 39.000 -0.033 0.000 1.125 348 F HN 0.263 nan 8.300 nan 0.000 0.549 349 Q N 3.471 123.406 119.800 0.224 0.000 2.616 349 Q HA 0.224 4.568 4.340 0.007 0.000 0.250 349 Q C -0.771 175.315 176.000 0.144 0.000 0.991 349 Q CA -0.537 55.355 55.803 0.148 0.000 0.707 349 Q CB 0.884 29.687 28.738 0.109 0.000 1.247 349 Q HN 0.661 nan 8.270 nan 0.000 0.491 350 N N 1.104 119.878 118.700 0.123 0.000 2.862 350 N HA -0.166 4.578 4.740 0.007 0.000 0.246 350 N C 0.480 176.054 175.510 0.107 0.000 1.101 350 N CA 1.223 54.325 53.050 0.087 0.000 0.679 350 N CB -1.222 37.307 38.487 0.071 0.000 0.986 350 N HN 1.036 nan 8.380 nan 0.000 0.557 351 G N -0.694 108.181 108.800 0.126 0.000 2.189 351 G HA2 -0.372 3.592 3.960 0.007 0.000 0.267 351 G HA3 -0.372 3.592 3.960 0.007 0.000 0.267 351 G C -0.076 175.043 174.900 0.365 0.000 0.975 351 G CA 0.830 45.988 45.100 0.096 0.000 0.644 351 G HN 1.051 nan 8.290 nan 0.000 0.537 352 N N -0.245 118.731 118.700 0.460 0.000 2.284 352 N HA 0.492 5.236 4.740 0.007 0.000 0.300 352 N C -1.191 174.423 175.510 0.173 0.000 1.047 352 N CA -0.753 52.525 53.050 0.380 0.000 0.821 352 N CB 1.919 40.522 38.487 0.193 0.000 1.337 352 N HN -0.034 nan 8.380 nan 0.000 0.482 353 D N 1.952 122.237 120.400 -0.192 0.000 2.338 353 D HA 0.031 4.675 4.640 0.007 0.000 0.255 353 D C 1.166 177.441 176.300 -0.042 0.000 1.237 353 D CA -0.530 53.164 54.000 -0.509 0.000 0.883 353 D CB 1.097 41.562 40.800 -0.557 0.000 1.087 353 D HN 0.467 nan 8.370 nan 0.000 0.485 354 V N 1.691 121.616 119.914 0.017 0.000 3.461 354 V HA 0.115 4.239 4.120 0.007 0.000 0.267 354 V C 0.734 177.008 176.094 0.300 0.000 1.186 354 V CA 0.462 62.874 62.300 0.187 0.000 1.154 354 V CB -0.424 31.505 31.823 0.177 0.000 0.802 354 V HN 0.336 nan 8.190 nan 0.000 0.474 355 N N 1.810 120.590 118.700 0.133 0.000 2.389 355 N HA 0.098 4.842 4.740 0.007 0.000 0.260 355 N C 0.817 176.239 175.510 -0.146 0.000 1.191 355 N CA 0.647 53.644 53.050 -0.089 0.000 0.885 355 N CB 0.318 38.800 38.487 -0.008 0.000 1.162 355 N HN 0.771 nan 8.380 nan 0.000 0.512 356 D N -0.607 119.861 120.400 0.112 0.000 2.363 356 D HA -0.116 4.528 4.640 0.007 0.000 0.226 356 D C 1.518 177.992 176.300 0.290 0.000 1.020 356 D CA 0.111 54.210 54.000 0.165 0.000 0.892 356 D CB -0.372 40.679 40.800 0.419 0.000 0.900 356 D HN 0.484 nan 8.370 nan 0.000 0.531 357 W N 0.749 122.260 121.300 0.353 0.000 2.812 357 W HA 0.282 4.946 4.660 0.007 0.000 0.263 357 W C -0.176 176.406 176.519 0.105 0.000 1.284 357 W CA -0.569 56.931 57.345 0.259 0.000 1.430 357 W CB -0.684 28.904 29.460 0.213 0.000 1.088 357 W HN -0.313 nan 8.180 nan 0.000 0.623 358 V N 3.512 122.910 119.914 -0.860 0.000 2.625 358 V HA 0.092 4.216 4.120 0.007 0.000 0.305 358 V C 1.453 177.499 176.094 -0.081 0.000 1.055 358 V CA 1.084 62.916 62.300 -0.780 0.000 1.209 358 V CB -0.422 30.973 31.823 -0.714 0.000 0.877 358 V HN 0.185 nan 8.190 nan 0.000 0.489 359 G N 6.700 115.470 108.800 -0.050 0.000 2.535 359 G HA2 0.469 4.433 3.960 0.007 0.000 0.282 359 G HA3 0.469 4.433 3.960 0.007 0.000 0.282 359 G C -2.317 172.264 174.900 -0.533 0.000 1.350 359 G CA -0.988 44.058 45.100 -0.091 0.000 1.039 359 G HN 0.647 nan 8.290 nan 0.000 0.509 360 P HA 0.180 nan 4.420 nan 0.000 0.271 360 P C -2.658 174.114 177.300 -0.881 0.000 1.233 360 P CA -1.002 61.224 63.100 -1.457 0.000 0.789 360 P CB -0.180 31.025 31.700 -0.824 0.000 0.951 361 P HA 0.046 nan 4.420 nan 0.000 0.261 361 P C -0.284 176.809 177.300 -0.345 0.000 1.183 361 P CA 0.736 63.477 63.100 -0.599 0.000 0.761 361 P CB -0.248 30.979 31.700 -0.789 0.000 0.785 362 N N 1.132 119.719 118.700 -0.188 0.000 2.732 362 N HA 0.408 5.152 4.740 0.007 0.000 0.259 362 N C -1.482 174.015 175.510 -0.021 0.000 1.402 362 N CA -1.043 51.957 53.050 -0.083 0.000 0.829 362 N CB 1.163 39.624 38.487 -0.043 0.000 1.495 362 N HN 0.020 nan 8.380 nan 0.000 0.511 363 N N 0.261 118.969 118.700 0.014 0.000 2.623 363 N HA 0.374 5.118 4.740 0.007 0.000 0.256 363 N C -1.196 174.362 175.510 0.081 0.000 1.045 363 N CA -0.665 52.402 53.050 0.029 0.000 0.863 363 N CB 0.591 39.085 38.487 0.011 0.000 1.182 363 N HN 0.570 nan 8.380 nan 0.000 0.523 364 N N 1.801 120.576 118.700 0.125 0.000 2.735 364 N HA -0.220 4.524 4.740 0.007 0.000 0.248 364 N C 0.923 176.668 175.510 0.392 0.000 1.083 364 N CA 1.584 54.773 53.050 0.232 0.000 0.703 364 N CB -1.054 37.510 38.487 0.129 0.000 1.005 364 N HN 0.969 nan 8.380 nan 0.000 0.550 365 G N -2.758 106.248 108.800 0.343 0.000 2.284 365 G HA2 -0.293 3.671 3.960 0.007 0.000 0.216 365 G HA3 -0.293 3.671 3.960 0.007 0.000 0.216 365 G C -0.065 174.830 174.900 -0.009 0.000 1.009 365 G CA 0.026 45.174 45.100 0.080 0.000 0.625 365 G HN 0.446 nan 8.290 nan 0.000 0.501 366 V N 3.426 123.356 119.914 0.026 0.000 2.427 366 V HA 0.374 4.498 4.120 0.007 0.000 0.268 366 V C 1.323 177.398 176.094 -0.031 0.000 1.046 366 V CA -0.379 61.915 62.300 -0.011 0.000 0.970 366 V CB 0.925 32.751 31.823 0.006 0.000 1.001 366 V HN 0.367 nan 8.190 nan 0.000 0.476 367 I N 5.156 125.692 120.570 -0.058 0.000 2.775 367 I HA 0.017 4.191 4.170 0.007 0.000 0.290 367 I C 0.920 177.037 176.117 -0.000 0.000 1.203 367 I CA 0.364 61.636 61.300 -0.047 0.000 1.433 367 I CB 0.206 38.177 38.000 -0.048 0.000 1.354 367 I HN 0.574 nan 8.210 nan 0.000 0.579 368 K N 6.159 126.580 120.400 0.035 0.000 2.270 368 K HA 0.115 4.439 4.320 0.007 0.000 0.276 368 K C 0.062 176.759 176.600 0.161 0.000 1.023 368 K CA -0.618 55.711 56.287 0.070 0.000 0.955 368 K CB 0.632 33.148 32.500 0.027 0.000 0.975 368 K HN 0.485 nan 8.250 nan 0.000 0.471 369 E N 1.676 121.900 120.200 0.041 0.000 2.413 369 E HA -0.002 4.352 4.350 0.007 0.000 0.263 369 E C -0.399 176.139 176.600 -0.104 0.000 1.015 369 E CA -0.244 56.113 56.400 -0.072 0.000 0.916 369 E CB 0.449 30.108 29.700 -0.068 0.000 0.947 369 E HN 0.078 nan 8.360 nan 0.000 0.440 370 V N 3.858 123.484 119.914 -0.481 0.000 2.387 370 V HA 0.064 4.188 4.120 0.007 0.000 0.260 370 V C 0.569 176.476 176.094 -0.312 0.000 1.054 370 V CA -0.137 61.743 62.300 -0.699 0.000 0.967 370 V CB 0.107 31.044 31.823 -1.477 0.000 1.036 370 V HN 0.774 nan 8.190 nan 0.000 0.481 371 T N 4.257 118.741 114.554 -0.117 0.000 2.909 371 T HA 0.638 4.992 4.350 0.007 0.000 0.289 371 T C -0.384 174.282 174.700 -0.057 0.000 1.005 371 T CA -0.753 61.308 62.100 -0.066 0.000 1.084 371 T CB 1.533 70.392 68.868 -0.015 0.000 0.975 371 T HN 0.204 nan 8.240 nan 0.000 0.509 372 I N 3.020 123.565 120.570 -0.042 0.000 2.339 372 I HA 0.341 4.515 4.170 0.007 0.000 0.290 372 I C 0.196 176.309 176.117 -0.007 0.000 0.994 372 I CA -1.134 60.150 61.300 -0.027 0.000 1.191 372 I CB 0.973 38.961 38.000 -0.021 0.000 1.343 372 I HN 0.663 nan 8.210 nan 0.000 0.458 373 N N 8.577 127.277 118.700 0.000 0.000 2.467 373 N HA 0.231 4.975 4.740 0.007 0.000 0.262 373 N C -1.465 174.052 175.510 0.011 0.000 1.234 373 N CA -1.322 51.732 53.050 0.007 0.000 0.952 373 N CB 0.578 39.072 38.487 0.011 0.000 1.158 373 N HN 0.347 nan 8.380 nan 0.000 0.463 374 P HA -0.126 nan 4.420 nan 0.000 0.221 374 P C 0.218 177.530 177.300 0.021 0.000 1.145 374 P CA 1.211 64.321 63.100 0.016 0.000 0.795 374 P CB 0.177 31.885 31.700 0.013 0.000 0.775 375 D N -1.257 119.155 120.400 0.019 0.000 2.325 375 D HA -0.030 4.614 4.640 0.007 0.000 0.225 375 D C 0.696 177.015 176.300 0.032 0.000 1.096 375 D CA 0.893 54.907 54.000 0.023 0.000 0.844 375 D CB -1.016 39.792 40.800 0.014 0.000 0.925 375 D HN 0.239 nan 8.370 nan 0.000 0.513 376 T N -3.917 110.656 114.554 0.031 0.000 5.975 376 T HA -0.249 4.105 4.350 0.007 0.000 0.273 376 T C 0.458 175.160 174.700 0.003 0.000 2.189 376 T CA 1.371 63.491 62.100 0.032 0.000 3.660 376 T CB -3.060 65.853 68.868 0.075 0.000 1.044 376 T HN 0.554 nan 8.240 nan 0.000 1.166 377 T N -1.125 113.436 114.554 0.013 0.000 2.862 377 T HA 0.693 5.047 4.350 0.007 0.000 0.276 377 T C 0.752 175.456 174.700 0.008 0.000 0.974 377 T CA -0.345 61.768 62.100 0.020 0.000 0.966 377 T CB 1.490 70.380 68.868 0.038 0.000 1.072 377 T HN 0.593 nan 8.240 nan 0.000 0.538 378 c N 0.709 119.328 118.600 0.031 0.000 2.366 378 c HA 0.876 5.450 4.570 0.007 0.000 0.345 378 c C 1.359 175.487 174.090 0.064 0.000 1.209 378 c CA -0.399 55.951 56.329 0.034 0.000 2.050 378 c CB 0.609 43.156 42.510 0.061 0.000 2.359 378 c HN 1.180 nan 8.230 nan 0.000 0.527 379 G N 0.499 109.336 108.800 0.063 0.000 2.795 379 G HA2 0.453 4.417 3.960 0.007 0.000 0.267 379 G HA3 0.453 4.417 3.960 0.007 0.000 0.267 379 G C 0.049 175.018 174.900 0.115 0.000 1.362 379 G CA -0.184 44.953 45.100 0.062 0.000 1.048 379 G HN 0.746 nan 8.290 nan 0.000 0.547 380 N N -0.338 118.391 118.700 0.048 0.000 2.714 380 N HA -0.159 4.585 4.740 0.007 0.000 0.250 380 N C 0.153 175.542 175.510 -0.201 0.000 1.117 380 N CA 1.429 54.472 53.050 -0.011 0.000 0.719 380 N CB -0.554 37.992 38.487 0.098 0.000 1.081 380 N HN 0.635 nan 8.380 nan 0.000 0.557 381 D N -3.877 116.440 120.400 -0.139 0.000 3.070 381 D HA -0.208 4.436 4.640 0.007 0.000 0.210 381 D C -0.607 175.547 176.300 -0.243 0.000 1.103 381 D CA 1.097 54.976 54.000 -0.200 0.000 0.980 381 D CB -1.486 39.161 40.800 -0.256 0.000 1.100 381 D HN 0.549 nan 8.370 nan 0.000 0.423 382 W N 0.373 121.637 121.300 -0.060 0.000 2.335 382 W HA 0.431 5.095 4.660 0.007 0.000 0.306 382 W C 1.630 178.118 176.519 -0.053 0.000 1.216 382 W CA -0.948 56.370 57.345 -0.045 0.000 1.237 382 W CB 0.737 30.115 29.460 -0.137 0.000 1.243 382 W HN -0.259 nan 8.180 nan 0.000 0.493 383 V N 2.342 122.300 119.914 0.074 0.000 2.358 383 V HA -0.261 3.863 4.120 0.007 0.000 0.246 383 V C 1.286 177.414 176.094 0.056 0.000 1.047 383 V CA 0.751 63.000 62.300 -0.084 0.000 1.035 383 V CB -0.887 30.575 31.823 -0.601 0.000 0.658 383 V HN 0.878 nan 8.190 nan 0.000 0.452 384 c N 0.929 119.588 118.600 0.099 0.000 4.209 384 c HA -0.153 4.421 4.570 0.007 0.000 0.305 384 c C 1.667 175.579 174.090 -0.296 0.000 1.339 384 c CA 0.447 56.797 56.329 0.034 0.000 2.062 384 c CB -2.558 39.946 42.510 -0.009 0.000 1.307 384 c HN 0.690 nan 8.230 nan 0.000 0.706 385 E N 0.474 120.383 120.200 -0.484 0.000 2.171 385 E HA -0.205 4.149 4.350 0.007 0.000 0.197 385 E C 1.928 178.229 176.600 -0.498 0.000 0.997 385 E CA 1.762 57.495 56.400 -1.111 0.000 0.810 385 E CB -0.187 29.055 29.700 -0.763 0.000 0.738 385 E HN 0.972 nan 8.360 nan 0.000 0.467 386 H N -0.252 118.691 119.070 -0.211 0.000 2.543 386 H HA 0.078 4.637 4.556 0.006 0.000 0.286 386 H C 1.413 176.815 175.328 0.123 0.000 1.037 386 H CA 0.957 57.007 56.048 0.004 0.000 1.250 386 H CB -0.009 29.643 29.762 -0.183 0.000 1.373 386 H HN 0.081 nan 8.280 nan 0.000 0.580 387 R N -0.680 119.558 120.500 -0.435 0.000 2.334 387 R HA 0.061 4.405 4.340 0.007 0.000 0.212 387 R C -0.158 176.277 176.300 0.226 0.000 0.897 387 R CA -0.441 55.531 56.100 -0.213 0.000 1.056 387 R CB 0.297 30.293 30.300 -0.508 0.000 1.046 387 R HN 0.097 nan 8.270 nan 0.000 0.513 388 W N 1.773 123.098 121.300 0.042 0.000 2.264 388 W HA 0.065 4.729 4.660 0.007 0.000 0.331 388 W C 1.536 178.133 176.519 0.130 0.000 1.364 388 W CA -0.706 56.693 57.345 0.090 0.000 1.253 388 W CB 0.014 29.551 29.460 0.127 0.000 1.215 388 W HN 0.089 nan 8.180 nan 0.000 0.561 389 R N 1.603 122.283 120.500 0.300 0.000 2.117 389 R HA -0.271 4.073 4.340 0.007 0.000 0.243 389 R C 1.643 178.064 176.300 0.203 0.000 1.143 389 R CA 2.185 58.412 56.100 0.212 0.000 0.968 389 R CB 0.111 30.483 30.300 0.120 0.000 0.863 389 R HN 0.516 nan 8.270 nan 0.000 0.444 390 Q N -0.013 119.921 119.800 0.223 0.000 2.119 390 Q HA -0.043 4.301 4.340 0.007 0.000 0.201 390 Q C 1.999 178.151 176.000 0.254 0.000 0.972 390 Q CA 1.446 57.364 55.803 0.192 0.000 0.847 390 Q CB 0.037 28.906 28.738 0.218 0.000 0.903 390 Q HN 0.424 nan 8.270 nan 0.000 0.433 391 I N -0.171 120.593 120.570 0.323 0.000 2.235 391 I HA -0.181 3.993 4.170 0.007 0.000 0.241 391 I C 2.511 178.766 176.117 0.230 0.000 1.085 391 I CA 0.656 62.113 61.300 0.261 0.000 1.378 391 I CB -0.309 37.843 38.000 0.254 0.000 1.076 391 I HN 0.188 nan 8.210 nan 0.000 0.415 392 R N 1.448 122.131 120.500 0.305 0.000 2.113 392 R HA -0.233 4.112 4.340 0.007 0.000 0.244 392 R C 1.835 178.230 176.300 0.158 0.000 1.142 392 R CA 2.080 58.372 56.100 0.320 0.000 0.953 392 R CB -0.385 30.146 30.300 0.384 0.000 0.860 392 R HN 0.359 nan 8.270 nan 0.000 0.438 393 N N -0.269 118.526 118.700 0.160 0.000 2.396 393 N HA -0.081 4.663 4.740 0.007 0.000 0.180 393 N C 1.487 177.090 175.510 0.154 0.000 1.028 393 N CA 0.815 53.953 53.050 0.147 0.000 0.893 393 N CB -0.049 38.522 38.487 0.140 0.000 0.967 393 N HN 0.193 nan 8.380 nan 0.000 0.440 394 M N -0.185 119.483 119.600 0.113 0.000 2.388 394 M HA 0.082 4.566 4.480 0.007 0.000 0.265 394 M C 1.841 178.170 176.300 0.049 0.000 1.088 394 M CA 0.316 55.662 55.300 0.078 0.000 1.134 394 M CB -0.563 32.062 32.600 0.042 0.000 1.384 394 M HN -0.138 nan 8.290 nan 0.000 0.447 395 V N 0.270 120.159 119.914 -0.042 0.000 2.358 395 V HA -0.240 3.884 4.120 0.007 0.000 0.246 395 V C 2.227 178.207 176.094 -0.190 0.000 1.047 395 V CA 1.441 63.609 62.300 -0.219 0.000 1.035 395 V CB -0.399 31.079 31.823 -0.574 0.000 0.658 395 V HN 0.285 nan 8.190 nan 0.000 0.452 396 I N -1.098 119.402 120.570 -0.116 0.000 2.353 396 I HA -0.195 3.979 4.170 0.007 0.000 0.248 396 I C 2.148 178.175 176.117 -0.149 0.000 1.119 396 I CA 1.414 62.644 61.300 -0.117 0.000 1.417 396 I CB -0.431 37.542 38.000 -0.044 0.000 1.078 396 I HN 0.309 nan 8.210 nan 0.000 0.421 397 F N 1.615 121.432 119.950 -0.223 0.000 2.091 397 F HA -0.289 4.243 4.527 0.008 0.000 0.299 397 F C 2.714 178.398 175.800 -0.193 0.000 1.103 397 F CA 1.861 59.706 58.000 -0.259 0.000 1.228 397 F CB -0.322 38.660 39.000 -0.030 0.000 0.984 397 F HN -0.123 nan 8.300 nan 0.000 0.477 398 R N 0.207 120.828 120.500 0.202 0.000 2.096 398 R HA -0.179 4.165 4.340 0.007 0.000 0.235 398 R C 1.988 178.250 176.300 -0.063 0.000 1.127 398 R CA 1.718 57.875 56.100 0.094 0.000 0.968 398 R CB -0.337 29.980 30.300 0.030 0.000 0.861 398 R HN 0.301 nan 8.270 nan 0.000 0.440 399 N N -0.096 118.533 118.700 -0.118 0.000 2.142 399 N HA -0.124 4.620 4.740 0.007 0.000 0.186 399 N C 1.715 177.131 175.510 -0.157 0.000 1.023 399 N CA 1.215 54.188 53.050 -0.128 0.000 0.852 399 N CB -0.271 38.134 38.487 -0.136 0.000 0.998 399 N HN 0.046 nan 8.380 nan 0.000 0.424 400 V N 0.880 120.641 119.914 -0.255 0.000 2.427 400 V HA -0.108 4.016 4.120 0.007 0.000 0.248 400 V C 2.010 177.955 176.094 -0.248 0.000 1.051 400 V CA 1.431 63.555 62.300 -0.294 0.000 1.048 400 V CB -0.398 31.107 31.823 -0.530 0.000 0.666 400 V HN 0.306 nan 8.190 nan 0.000 0.456 401 V N -2.079 117.663 119.914 -0.287 0.000 3.542 401 V HA 0.278 4.402 4.120 0.007 0.000 0.296 401 V C 0.558 176.604 176.094 -0.081 0.000 1.364 401 V CA -0.314 61.867 62.300 -0.197 0.000 1.118 401 V CB -0.310 31.349 31.823 -0.274 0.000 0.972 401 V HN 0.458 nan 8.190 nan 0.000 0.430 402 D N 1.741 122.097 120.400 -0.072 0.000 2.583 402 D HA 0.347 4.991 4.640 0.007 0.000 0.232 402 D C 1.525 177.815 176.300 -0.016 0.000 1.128 402 D CA 2.163 56.145 54.000 -0.030 0.000 0.859 402 D CB 0.438 41.217 40.800 -0.034 0.000 1.169 402 D HN 0.680 nan 8.370 nan 0.000 0.481 403 G N 2.885 111.686 108.800 0.002 0.000 2.199 403 G HA2 -0.258 3.706 3.960 0.007 0.000 0.254 403 G HA3 -0.258 3.706 3.960 0.007 0.000 0.254 403 G C 0.201 175.112 174.900 0.019 0.000 0.982 403 G CA 0.167 45.272 45.100 0.008 0.000 0.632 403 G HN 0.593 nan 8.290 nan 0.000 0.529 404 Q N 1.350 121.164 119.800 0.023 0.000 2.293 404 Q HA 0.407 4.751 4.340 0.007 0.000 0.251 404 Q C -2.130 173.915 176.000 0.074 0.000 0.930 404 Q CA -1.518 54.309 55.803 0.041 0.000 0.893 404 Q CB 1.571 30.327 28.738 0.030 0.000 1.215 404 Q HN 0.385 nan 8.270 nan 0.000 0.425 405 P HA 0.062 nan 4.420 nan 0.000 0.275 405 P C -0.605 176.803 177.300 0.181 0.000 1.228 405 P CA -0.347 62.826 63.100 0.121 0.000 0.786 405 P CB 0.385 32.148 31.700 0.104 0.000 0.927 406 F N 3.599 123.564 119.950 0.025 0.000 2.494 406 F HA 0.264 4.793 4.527 0.002 0.000 0.369 406 F C 0.336 176.207 175.800 0.119 0.000 1.098 406 F CA 0.797 58.818 58.000 0.035 0.000 1.154 406 F CB 0.055 38.965 39.000 -0.149 0.000 1.103 406 F HN 0.427 nan 8.300 nan 0.000 0.549 407 T N 1.683 116.150 114.554 -0.145 0.000 2.696 407 T HA 0.313 4.667 4.350 0.007 0.000 0.291 407 T C -0.176 174.529 174.700 0.008 0.000 1.095 407 T CA -1.050 61.034 62.100 -0.026 0.000 1.026 407 T CB 1.218 70.138 68.868 0.088 0.000 1.390 407 T HN 0.502 nan 8.240 nan 0.000 0.513 408 N N 0.722 119.505 118.700 0.138 0.000 2.714 408 N HA -0.130 4.614 4.740 0.007 0.000 0.252 408 N C -0.515 175.161 175.510 0.278 0.000 1.014 408 N CA 0.656 53.844 53.050 0.230 0.000 0.735 408 N CB -0.857 37.813 38.487 0.304 0.000 0.924 408 N HN 0.725 nan 8.380 nan 0.000 0.540 409 W N 1.074 122.410 121.300 0.060 0.000 2.216 409 W HA 0.334 4.997 4.660 0.005 0.000 0.326 409 W C -0.493 176.172 176.519 0.243 0.000 1.319 409 W CA -0.202 57.210 57.345 0.112 0.000 1.213 409 W CB 0.296 29.821 29.460 0.109 0.000 1.171 409 W HN 0.211 nan 8.180 nan 0.000 0.557 410 Y N 5.213 125.106 120.300 -0.679 0.000 2.524 410 Y HA 0.417 4.971 4.550 0.006 0.000 0.347 410 Y C -1.561 173.907 175.900 -0.720 0.000 1.005 410 Y CA -0.855 56.987 58.100 -0.429 0.000 1.025 410 Y CB 1.503 39.883 38.460 -0.133 0.000 1.275 410 Y HN 0.530 nan 8.280 nan 0.000 0.460 411 D N 1.867 121.483 120.400 -1.306 0.000 2.717 411 D HA 0.185 4.829 4.640 0.007 0.000 0.223 411 D C -1.177 174.657 176.300 -0.777 0.000 1.240 411 D CA -0.793 52.728 54.000 -0.798 0.000 0.801 411 D CB 0.941 41.690 40.800 -0.085 0.000 1.556 411 D HN 0.456 nan 8.370 nan 0.000 0.462 412 N N 1.284 119.805 118.700 -0.299 0.000 2.268 412 N HA 0.201 4.945 4.740 0.007 0.000 0.204 412 N C 1.377 176.923 175.510 0.061 0.000 1.124 412 N CA 0.289 53.331 53.050 -0.012 0.000 0.838 412 N CB 0.392 39.036 38.487 0.263 0.000 0.994 412 N HN 1.058 nan 8.380 nan 0.000 0.489 413 G N -1.508 107.306 108.800 0.023 0.000 2.179 413 G HA2 -0.316 3.648 3.960 0.007 0.000 0.260 413 G HA3 -0.316 3.648 3.960 0.007 0.000 0.260 413 G C 0.447 175.376 174.900 0.049 0.000 0.977 413 G CA 0.610 45.752 45.100 0.069 0.000 0.641 413 G HN 0.603 nan 8.290 nan 0.000 0.533 414 S N -0.731 114.991 115.700 0.036 0.000 3.657 414 S HA 0.434 4.909 4.470 0.007 0.000 0.183 414 S C 0.855 175.387 174.600 -0.114 0.000 0.995 414 S CA 0.766 58.960 58.200 -0.010 0.000 1.333 414 S CB 0.218 63.495 63.200 0.128 0.000 1.197 414 S HN 0.320 nan 8.310 nan 0.000 0.856 415 N N 0.627 119.238 118.700 -0.149 0.000 2.365 415 N HA 0.346 5.090 4.740 0.007 0.000 0.257 415 N C -1.355 174.031 175.510 -0.207 0.000 1.287 415 N CA -0.056 52.868 53.050 -0.210 0.000 0.882 415 N CB 1.218 39.555 38.487 -0.250 0.000 1.250 415 N HN 0.246 nan 8.380 nan 0.000 0.507 416 Q N 1.589 121.308 119.800 -0.135 0.000 2.413 416 Q HA 0.438 4.782 4.340 0.007 0.000 0.258 416 Q C -0.997 174.947 176.000 -0.094 0.000 1.037 416 Q CA -0.695 55.044 55.803 -0.106 0.000 0.764 416 Q CB 1.994 30.791 28.738 0.098 0.000 1.217 416 Q HN 0.149 nan 8.270 nan 0.000 0.490 417 V N -1.062 118.735 119.914 -0.195 0.000 2.962 417 V HA 1.050 5.174 4.120 0.007 0.000 0.313 417 V C -1.227 174.691 176.094 -0.293 0.000 1.099 417 V CA -0.786 61.317 62.300 -0.330 0.000 0.971 417 V CB 1.931 33.467 31.823 -0.477 0.000 1.028 417 V HN 0.648 nan 8.190 nan 0.000 0.430 418 A N 3.358 125.929 122.820 -0.415 0.000 2.572 418 A HA 1.066 5.390 4.320 0.007 0.000 0.295 418 A C -1.117 176.223 177.584 -0.406 0.000 1.072 418 A CA -0.399 51.346 52.037 -0.487 0.000 0.691 418 A CB 1.866 20.565 19.000 -0.502 0.000 1.291 418 A HN 2.335 nan 8.150 nan 0.000 0.404 419 F N -1.019 118.518 119.950 -0.689 0.000 2.719 419 F HA 0.818 5.348 4.527 0.005 0.000 0.309 419 F C -0.062 175.397 175.800 -0.568 0.000 1.138 419 F CA -0.341 57.372 58.000 -0.479 0.000 0.943 419 F CB 0.799 39.625 39.000 -0.291 0.000 1.304 419 F HN 1.013 nan 8.300 nan 0.000 0.445 420 G N 0.655 109.496 108.800 0.069 0.000 2.735 420 G HA2 0.695 4.659 3.960 0.007 0.000 0.301 420 G HA3 0.695 4.659 3.960 0.007 0.000 0.301 420 G C -1.438 173.611 174.900 0.249 0.000 1.279 420 G CA -1.315 43.916 45.100 0.219 0.000 1.019 420 G HN 0.600 nan 8.290 nan 0.000 0.497 421 R N 0.288 120.916 120.500 0.214 0.000 2.415 421 R HA 0.468 4.812 4.340 0.007 0.000 0.292 421 R C 0.826 177.185 176.300 0.098 0.000 1.295 421 R CA 0.004 56.203 56.100 0.166 0.000 1.137 421 R CB 0.325 30.712 30.300 0.145 0.000 1.135 421 R HN 1.279 nan 8.270 nan 0.000 0.560 422 G N 3.507 112.367 108.800 0.100 0.000 2.622 422 G HA2 -0.432 3.532 3.960 0.007 0.000 0.307 422 G HA3 -0.432 3.532 3.960 0.007 0.000 0.307 422 G C 0.231 175.171 174.900 0.067 0.000 1.226 422 G CA 0.710 45.853 45.100 0.071 0.000 0.997 422 G HN 0.644 nan 8.290 nan 0.000 0.551 423 N N 0.377 119.103 118.700 0.044 0.000 2.351 423 N HA 0.264 5.008 4.740 0.007 0.000 0.254 423 N C 1.261 176.789 175.510 0.031 0.000 1.241 423 N CA -0.095 52.977 53.050 0.037 0.000 0.883 423 N CB 0.614 39.120 38.487 0.032 0.000 1.202 423 N HN 0.505 nan 8.380 nan 0.000 0.512 424 R N -0.513 119.995 120.500 0.013 0.000 2.279 424 R HA 0.380 4.724 4.340 0.007 0.000 0.195 424 R C 0.450 176.713 176.300 -0.062 0.000 0.905 424 R CA 0.576 56.663 56.100 -0.021 0.000 1.044 424 R CB 0.950 31.208 30.300 -0.070 0.000 1.056 424 R HN 0.320 nan 8.270 nan 0.000 0.535 425 G N 0.162 108.931 108.800 -0.052 0.000 2.673 425 G HA2 0.519 4.483 3.960 0.007 0.000 0.292 425 G HA3 0.519 4.483 3.960 0.007 0.000 0.292 425 G C -2.028 172.996 174.900 0.206 0.000 1.450 425 G CA -0.403 44.659 45.100 -0.063 0.000 0.837 425 G HN -0.015 nan 8.290 nan 0.000 0.505 426 F N 0.368 120.372 119.950 0.090 0.000 2.608 426 F HA 0.799 5.328 4.527 0.004 0.000 0.309 426 F C -0.998 174.750 175.800 -0.086 0.000 1.103 426 F CA -1.017 56.968 58.000 -0.025 0.000 0.954 426 F CB 2.134 41.073 39.000 -0.101 0.000 1.267 426 F HN 0.495 nan 8.300 nan 0.000 0.444 427 I N 5.338 125.345 120.570 -0.939 0.000 2.686 427 I HA 0.728 4.902 4.170 0.007 0.000 0.295 427 I C -1.788 173.644 176.117 -1.142 0.000 1.114 427 I CA -0.766 59.987 61.300 -0.912 0.000 1.038 427 I CB 1.947 39.371 38.000 -0.960 0.000 1.238 427 I HN 0.352 nan 8.210 nan 0.000 0.420 428 V N 6.829 126.173 119.914 -0.950 0.000 2.588 428 V HA 0.532 4.656 4.120 0.007 0.000 0.304 428 V C -1.015 174.620 176.094 -0.764 0.000 1.042 428 V CA -0.542 61.248 62.300 -0.850 0.000 0.877 428 V CB 1.717 33.005 31.823 -0.893 0.000 0.996 428 V HN 0.469 nan 8.190 nan 0.000 0.425 429 F N 2.440 122.115 119.950 -0.459 0.000 2.532 429 F HA 0.589 5.119 4.527 0.005 0.000 0.321 429 F C 0.168 175.730 175.800 -0.396 0.000 1.089 429 F CA -0.610 57.199 58.000 -0.318 0.000 0.926 429 F CB 2.041 40.877 39.000 -0.273 0.000 1.168 429 F HN 0.476 nan 8.300 nan 0.000 0.459 430 N N 1.942 120.588 118.700 -0.090 0.000 2.623 430 N HA 0.189 4.933 4.740 0.007 0.000 0.256 430 N C -0.867 174.565 175.510 -0.130 0.000 1.045 430 N CA -0.231 52.723 53.050 -0.161 0.000 0.863 430 N CB 0.447 38.863 38.487 -0.118 0.000 1.182 430 N HN 0.529 nan 8.380 nan 0.000 0.523 431 N N 1.893 120.480 118.700 -0.189 0.000 2.275 431 N HA 0.171 4.915 4.740 0.007 0.000 0.236 431 N C -1.071 174.278 175.510 -0.269 0.000 1.154 431 N CA -0.157 52.775 53.050 -0.197 0.000 0.866 431 N CB 0.310 38.669 38.487 -0.213 0.000 1.093 431 N HN 0.499 nan 8.380 nan 0.000 0.515 432 D N -0.596 119.556 120.400 -0.413 0.000 2.387 432 D HA 0.173 4.817 4.640 0.007 0.000 0.255 432 D C -0.174 175.807 176.300 -0.531 0.000 1.081 432 D CA -0.210 53.377 54.000 -0.689 0.000 0.994 432 D CB 1.008 40.930 40.800 -1.463 0.000 1.127 432 D HN 0.024 nan 8.370 nan 0.000 0.513 433 D N 0.792 120.973 120.400 -0.365 0.000 2.519 433 D HA 0.145 4.789 4.640 0.007 0.000 0.238 433 D C -0.255 176.203 176.300 0.263 0.000 1.192 433 D CA -0.029 53.988 54.000 0.029 0.000 0.835 433 D CB -0.179 40.724 40.800 0.171 0.000 0.975 433 D HN 0.300 nan 8.370 nan 0.000 0.490 434 W N -1.522 119.815 121.300 0.061 0.000 3.074 434 W HA 0.525 5.189 4.660 0.007 0.000 0.332 434 W C -0.481 176.095 176.519 0.094 0.000 1.253 434 W CA -1.010 56.376 57.345 0.067 0.000 1.180 434 W CB 0.071 29.568 29.460 0.060 0.000 1.445 434 W HN -0.418 nan 8.180 nan 0.000 0.573 435 S N 1.250 117.134 115.700 0.306 0.000 2.584 435 S HA 0.367 4.841 4.470 0.007 0.000 0.270 435 S C -1.125 173.639 174.600 0.272 0.000 1.346 435 S CA -0.273 58.055 58.200 0.214 0.000 1.018 435 S CB 0.326 63.633 63.200 0.180 0.000 0.899 435 S HN 0.406 nan 8.310 nan 0.000 0.542 436 F N 1.702 121.693 119.950 0.068 0.000 2.444 436 F HA 0.564 5.095 4.527 0.007 0.000 0.342 436 F C -0.012 175.822 175.800 0.057 0.000 1.121 436 F CA -0.264 57.774 58.000 0.063 0.000 0.997 436 F CB 1.298 40.297 39.000 -0.003 0.000 1.130 436 F HN 0.409 nan 8.300 nan 0.000 0.454 437 S N 7.240 122.566 115.700 -0.624 0.000 2.511 437 S HA 0.699 5.173 4.470 0.007 0.000 0.233 437 S C -2.030 172.241 174.600 -0.547 0.000 1.104 437 S CA -0.416 57.523 58.200 -0.435 0.000 1.129 437 S CB 0.343 63.518 63.200 -0.042 0.000 1.159 437 S HN 0.700 nan 8.310 nan 0.000 0.451 438 L N 3.161 123.916 121.223 -0.780 0.000 2.556 438 L HA 0.600 4.944 4.340 0.007 0.000 0.257 438 L C -0.418 176.328 176.870 -0.207 0.000 0.955 438 L CA 0.019 54.595 54.840 -0.440 0.000 0.850 438 L CB 2.284 43.949 42.059 -0.657 0.000 1.398 438 L HN 0.493 nan 8.230 nan 0.000 0.412 439 T N 4.227 118.813 114.554 0.054 0.000 2.780 439 T HA 0.639 4.993 4.350 0.007 0.000 0.294 439 T C -0.668 174.072 174.700 0.067 0.000 0.949 439 T CA -0.100 62.084 62.100 0.138 0.000 1.074 439 T CB 0.345 69.300 68.868 0.146 0.000 0.910 439 T HN 0.205 nan 8.240 nan 0.000 0.501 440 L N 3.013 124.317 121.223 0.136 0.000 2.323 440 L HA 0.527 4.871 4.340 0.007 0.000 0.265 440 L C 0.028 176.885 176.870 -0.022 0.000 1.012 440 L CA -1.049 53.823 54.840 0.053 0.000 0.820 440 L CB 1.726 43.828 42.059 0.071 0.000 1.334 440 L HN 0.513 nan 8.230 nan 0.000 0.427 441 Q N 0.003 119.765 119.800 -0.064 0.000 2.295 441 Q HA 0.285 4.629 4.340 0.007 0.000 0.259 441 Q C 0.665 176.435 176.000 -0.383 0.000 0.976 441 Q CA 0.511 56.238 55.803 -0.127 0.000 0.923 441 Q CB 1.044 29.765 28.738 -0.027 0.000 1.185 441 Q HN 0.776 nan 8.270 nan 0.000 0.410 442 T N 0.242 114.476 114.554 -0.532 0.000 3.039 442 T HA 0.271 4.625 4.350 0.007 0.000 0.250 442 T C 1.272 175.707 174.700 -0.441 0.000 1.052 442 T CA 0.438 61.916 62.100 -1.036 0.000 1.125 442 T CB -0.092 68.268 68.868 -0.846 0.000 0.908 442 T HN 1.024 nan 8.240 nan 0.000 0.473 443 G N 1.091 109.765 108.800 -0.209 0.000 2.159 443 G HA2 -0.147 3.817 3.960 0.007 0.000 0.256 443 G HA3 -0.147 3.817 3.960 0.007 0.000 0.256 443 G C -0.272 174.595 174.900 -0.054 0.000 0.977 443 G CA 0.166 45.223 45.100 -0.072 0.000 0.652 443 G HN 0.556 nan 8.290 nan 0.000 0.531 444 L N 0.826 121.985 121.223 -0.107 0.000 2.344 444 L HA 0.681 5.025 4.340 0.007 0.000 0.272 444 L C -1.801 175.077 176.870 0.013 0.000 1.035 444 L CA -2.601 52.204 54.840 -0.059 0.000 0.807 444 L CB 1.000 42.937 42.059 -0.204 0.000 1.237 444 L HN -0.140 nan 8.230 nan 0.000 0.442 445 P HA 0.206 nan 4.420 nan 0.000 0.271 445 P C -0.866 176.535 177.300 0.169 0.000 1.218 445 P CA -0.466 62.700 63.100 0.110 0.000 0.780 445 P CB 0.426 32.189 31.700 0.105 0.000 0.901 446 A N 2.115 124.998 122.820 0.105 0.000 2.520 446 A HA 0.507 4.831 4.320 0.007 0.000 0.235 446 A C 0.833 178.494 177.584 0.129 0.000 1.065 446 A CA 1.179 53.285 52.037 0.114 0.000 0.764 446 A CB -0.926 18.111 19.000 0.061 0.000 1.002 446 A HN 0.809 nan 8.150 nan 0.000 0.502 447 G N -0.457 108.432 108.800 0.149 0.000 2.356 447 G HA2 0.443 4.407 3.960 0.007 0.000 0.300 447 G HA3 0.443 4.407 3.960 0.007 0.000 0.300 447 G C -0.756 174.152 174.900 0.013 0.000 1.331 447 G CA -0.214 44.893 45.100 0.011 0.000 0.905 447 G HN 1.027 nan 8.290 nan 0.000 0.587 448 T N 1.059 115.499 114.554 -0.189 0.000 2.749 448 T HA 0.629 4.983 4.350 0.007 0.000 0.287 448 T C -1.132 173.358 174.700 -0.350 0.000 0.970 448 T CA 0.135 62.065 62.100 -0.283 0.000 0.980 448 T CB 0.658 69.329 68.868 -0.328 0.000 0.924 448 T HN 0.383 nan 8.240 nan 0.000 0.456 449 Y N 0.564 120.697 120.300 -0.277 0.000 2.429 449 Y HA 0.428 4.981 4.550 0.005 0.000 0.342 449 Y C 0.456 176.228 175.900 -0.215 0.000 1.004 449 Y CA -1.369 56.609 58.100 -0.203 0.000 1.075 449 Y CB 0.966 39.340 38.460 -0.144 0.000 1.214 449 Y HN 0.587 nan 8.280 nan 0.000 0.455 450 c N 2.216 120.790 118.600 -0.043 0.000 2.514 450 c HA 0.170 4.744 4.570 0.007 0.000 0.392 450 c C 0.384 174.445 174.090 -0.048 0.000 1.294 450 c CA -0.757 55.530 56.329 -0.070 0.000 1.957 450 c CB -0.541 41.921 42.510 -0.081 0.000 2.541 450 c HN 0.782 nan 8.230 nan 0.000 0.569 451 D N 1.637 122.007 120.400 -0.050 0.000 2.371 451 D HA 0.148 4.792 4.640 0.007 0.000 0.256 451 D C 0.992 177.253 176.300 -0.066 0.000 1.193 451 D CA -0.248 53.722 54.000 -0.050 0.000 0.881 451 D CB 0.974 41.739 40.800 -0.058 0.000 1.143 451 D HN 0.443 nan 8.370 nan 0.000 0.473 452 V N 2.561 122.441 119.914 -0.057 0.000 3.623 452 V HA 0.029 4.153 4.120 0.007 0.000 0.271 452 V C 1.498 177.553 176.094 -0.065 0.000 1.248 452 V CA 0.267 62.551 62.300 -0.025 0.000 1.156 452 V CB -0.590 31.274 31.823 0.069 0.000 0.870 452 V HN 0.531 nan 8.190 nan 0.000 0.453 453 I N 2.130 122.595 120.570 -0.175 0.000 2.494 453 I HA -0.018 4.156 4.170 0.007 0.000 0.250 453 I C 2.710 178.707 176.117 -0.200 0.000 1.112 453 I CA 1.908 63.031 61.300 -0.295 0.000 1.438 453 I CB -0.987 36.595 38.000 -0.697 0.000 1.111 453 I HN 0.596 nan 8.210 nan 0.000 0.431 454 S N -0.222 115.379 115.700 -0.166 0.000 2.501 454 S HA 0.273 4.747 4.470 0.007 0.000 0.220 454 S C 1.024 175.587 174.600 -0.061 0.000 0.997 454 S CA 0.429 58.565 58.200 -0.106 0.000 0.919 454 S CB 0.078 63.222 63.200 -0.093 0.000 0.778 454 S HN 0.427 nan 8.310 nan 0.000 0.523 455 G N -0.386 108.383 108.800 -0.051 0.000 2.753 455 G HA2 0.546 4.510 3.960 0.007 0.000 0.303 455 G HA3 0.546 4.510 3.960 0.007 0.000 0.303 455 G C -2.268 172.625 174.900 -0.010 0.000 1.242 455 G CA -0.578 44.506 45.100 -0.025 0.000 0.810 455 G HN 0.185 nan 8.290 nan 0.000 0.515 456 D N -0.299 120.098 120.400 -0.005 0.000 2.581 456 D HA 0.357 5.001 4.640 0.007 0.000 0.232 456 D C -0.959 175.334 176.300 -0.011 0.000 1.143 456 D CA -0.517 53.486 54.000 0.005 0.000 0.881 456 D CB 2.796 43.611 40.800 0.024 0.000 1.500 456 D HN 0.285 nan 8.370 nan 0.000 0.458 457 K N 1.950 122.342 120.400 -0.013 0.000 2.211 457 K HA 0.435 4.759 4.320 0.007 0.000 0.275 457 K C -1.017 175.575 176.600 -0.013 0.000 1.024 457 K CA -0.373 55.898 56.287 -0.027 0.000 0.887 457 K CB 0.624 33.098 32.500 -0.045 0.000 1.084 457 K HN 0.412 nan 8.250 nan 0.000 0.463 458 I N 4.671 125.231 120.570 -0.016 0.000 2.500 458 I HA 0.075 4.249 4.170 0.007 0.000 0.286 458 I C 0.283 176.391 176.117 -0.015 0.000 1.063 458 I CA -0.657 60.638 61.300 -0.009 0.000 1.062 458 I CB 1.431 39.430 38.000 -0.002 0.000 1.223 458 I HN 0.888 nan 8.210 nan 0.000 0.435 459 N N 3.986 122.677 118.700 -0.014 0.000 2.702 459 N HA -0.273 4.471 4.740 0.007 0.000 0.255 459 N C 0.728 176.224 175.510 -0.023 0.000 0.983 459 N CA 0.797 53.837 53.050 -0.016 0.000 0.768 459 N CB -1.158 37.323 38.487 -0.010 0.000 0.918 459 N HN 1.218 nan 8.380 nan 0.000 0.540 460 G N -1.155 107.625 108.800 -0.034 0.000 2.141 460 G HA2 -0.255 3.709 3.960 0.007 0.000 0.231 460 G HA3 -0.255 3.709 3.960 0.007 0.000 0.231 460 G C -0.357 174.518 174.900 -0.042 0.000 0.984 460 G CA 0.255 45.330 45.100 -0.041 0.000 0.660 460 G HN 0.708 nan 8.290 nan 0.000 0.525 461 N N -1.077 117.600 118.700 -0.039 0.000 2.329 461 N HA 0.544 5.288 4.740 0.007 0.000 0.282 461 N C -0.681 174.805 175.510 -0.039 0.000 1.198 461 N CA 0.040 53.068 53.050 -0.037 0.000 0.790 461 N CB 1.908 40.382 38.487 -0.023 0.000 1.579 461 N HN 0.159 nan 8.380 nan 0.000 0.475 462 c N 0.340 118.914 118.600 -0.043 0.000 2.358 462 c HA 0.457 5.031 4.570 0.007 0.000 0.342 462 c C 1.912 175.986 174.090 -0.027 0.000 1.234 462 c CA -0.514 55.790 56.329 -0.042 0.000 1.969 462 c CB 0.702 43.176 42.510 -0.060 0.000 2.346 462 c HN 0.834 nan 8.230 nan 0.000 0.525 463 T N -1.205 113.337 114.554 -0.021 0.000 3.086 463 T HA 0.345 4.699 4.350 0.007 0.000 0.250 463 T C 0.772 175.462 174.700 -0.016 0.000 1.074 463 T CA 0.536 62.628 62.100 -0.013 0.000 0.988 463 T CB 0.155 69.020 68.868 -0.005 0.000 0.988 463 T HN 0.875 nan 8.240 nan 0.000 0.530 464 G N 0.916 109.701 108.800 -0.025 0.000 3.264 464 G HA2 0.673 4.637 3.960 0.007 0.000 0.168 464 G HA3 0.673 4.637 3.960 0.007 0.000 0.168 464 G C -0.710 174.173 174.900 -0.029 0.000 1.145 464 G CA -1.200 43.883 45.100 -0.029 0.000 0.855 464 G HN 0.388 nan 8.290 nan 0.000 0.629 465 I N 0.647 121.196 120.570 -0.035 0.000 2.779 465 I HA 0.246 4.420 4.170 0.007 0.000 0.285 465 I C -0.066 176.019 176.117 -0.053 0.000 1.134 465 I CA 0.227 61.510 61.300 -0.029 0.000 1.398 465 I CB 1.103 39.088 38.000 -0.026 0.000 1.404 465 I HN 0.169 nan 8.210 nan 0.000 0.587 466 K N 5.619 125.981 120.400 -0.063 0.000 2.324 466 K HA 0.588 4.912 4.320 0.007 0.000 0.253 466 K C -1.225 175.240 176.600 -0.225 0.000 0.932 466 K CA -0.585 55.597 56.287 -0.175 0.000 0.799 466 K CB 1.997 34.353 32.500 -0.240 0.000 1.154 466 K HN 0.297 nan 8.250 nan 0.000 0.425 467 I N 3.379 123.778 120.570 -0.285 0.000 2.404 467 I HA 0.260 4.434 4.170 0.007 0.000 0.293 467 I C -0.806 175.118 176.117 -0.322 0.000 0.992 467 I CA -0.822 60.326 61.300 -0.253 0.000 1.149 467 I CB 1.051 38.922 38.000 -0.215 0.000 1.315 467 I HN 0.551 nan 8.210 nan 0.000 0.446 468 Y N 4.879 125.125 120.300 -0.090 0.000 2.369 468 Y HA 0.405 4.959 4.550 0.007 0.000 0.337 468 Y C 0.264 176.135 175.900 -0.047 0.000 0.961 468 Y CA -0.790 57.293 58.100 -0.029 0.000 1.186 468 Y CB 1.479 39.914 38.460 -0.042 0.000 1.139 468 Y HN 0.180 nan 8.280 nan 0.000 0.494 469 V N 4.196 124.186 119.914 0.128 0.000 2.383 469 V HA 0.326 4.450 4.120 0.007 0.000 0.275 469 V C 0.152 176.296 176.094 0.082 0.000 1.036 469 V CA -0.810 61.528 62.300 0.063 0.000 0.889 469 V CB 0.900 32.757 31.823 0.057 0.000 0.985 469 V HN 0.882 nan 8.190 nan 0.000 0.459 470 S N 2.922 118.647 115.700 0.041 0.000 2.655 470 S HA 0.227 4.701 4.470 0.007 0.000 0.265 470 S C 0.844 175.459 174.600 0.025 0.000 1.240 470 S CA -0.669 57.551 58.200 0.034 0.000 0.986 470 S CB 0.796 64.006 63.200 0.017 0.000 0.985 470 S HN 0.710 nan 8.310 nan 0.000 0.562 471 D N 1.329 121.741 120.400 0.020 0.000 2.190 471 D HA -0.175 4.469 4.640 0.007 0.000 0.200 471 D C 0.973 177.279 176.300 0.011 0.000 0.992 471 D CA 1.849 55.859 54.000 0.017 0.000 0.854 471 D CB -0.500 40.307 40.800 0.012 0.000 0.936 471 D HN 0.862 nan 8.370 nan 0.000 0.462 472 D N -0.931 119.472 120.400 0.005 0.000 2.328 472 D HA 0.158 4.802 4.640 0.007 0.000 0.226 472 D C 1.511 177.804 176.300 -0.012 0.000 1.066 472 D CA 0.614 54.614 54.000 0.000 0.000 0.861 472 D CB -0.038 40.763 40.800 0.001 0.000 0.912 472 D HN 0.216 nan 8.370 nan 0.000 0.521 473 G N -0.167 108.622 108.800 -0.019 0.000 2.184 473 G HA2 -0.349 3.615 3.960 0.007 0.000 0.264 473 G HA3 -0.349 3.615 3.960 0.007 0.000 0.264 473 G C 0.253 175.101 174.900 -0.088 0.000 0.975 473 G CA 0.264 45.331 45.100 -0.054 0.000 0.642 473 G HN 0.485 nan 8.290 nan 0.000 0.536 474 K N 0.507 120.877 120.400 -0.049 0.000 2.144 474 K HA 0.720 5.044 4.320 0.007 0.000 0.270 474 K C 0.239 176.817 176.600 -0.036 0.000 1.005 474 K CA 0.372 56.635 56.287 -0.040 0.000 0.932 474 K CB 1.324 33.819 32.500 -0.008 0.000 1.021 474 K HN 0.775 nan 8.250 nan 0.000 0.462 475 A N 1.906 124.717 122.820 -0.016 0.000 2.547 475 A HA 0.294 4.618 4.320 0.007 0.000 0.297 475 A C -1.860 175.655 177.584 -0.115 0.000 1.056 475 A CA -0.692 51.281 52.037 -0.107 0.000 0.688 475 A CB 0.934 19.779 19.000 -0.260 0.000 1.282 475 A HN 0.828 nan 8.150 nan 0.000 0.400 476 H N 0.467 119.373 119.070 -0.273 0.000 2.548 476 H HA 0.691 5.251 4.556 0.007 0.000 0.331 476 H C -1.543 173.551 175.328 -0.389 0.000 1.093 476 H CA 0.038 55.979 56.048 -0.178 0.000 1.367 476 H CB 0.390 30.086 29.762 -0.109 0.000 1.455 476 H HN 0.412 nan 8.280 nan 0.000 0.519 477 F N 2.124 121.782 119.950 -0.488 0.000 2.518 477 F HA 0.379 4.910 4.527 0.006 0.000 0.323 477 F C -0.294 175.384 175.800 -0.204 0.000 1.129 477 F CA -0.682 57.225 58.000 -0.155 0.000 0.920 477 F CB 2.043 41.123 39.000 0.133 0.000 1.160 477 F HN 0.395 nan 8.300 nan 0.000 0.440 478 S N 4.684 120.458 115.700 0.123 0.000 2.640 478 S HA 0.709 5.183 4.470 0.007 0.000 0.320 478 S C -0.688 174.029 174.600 0.195 0.000 1.097 478 S CA -0.484 57.800 58.200 0.141 0.000 1.092 478 S CB 0.662 63.940 63.200 0.129 0.000 0.988 478 S HN 0.425 nan 8.310 nan 0.000 0.470 479 I N 2.204 122.927 120.570 0.255 0.000 2.468 479 I HA 0.325 4.499 4.170 0.007 0.000 0.285 479 I C 0.178 176.383 176.117 0.147 0.000 1.039 479 I CA -0.507 60.896 61.300 0.170 0.000 1.074 479 I CB 1.969 40.042 38.000 0.122 0.000 1.228 479 I HN 0.515 nan 8.210 nan 0.000 0.436 480 S N 4.666 120.426 115.700 0.099 0.000 2.565 480 S HA 0.085 4.559 4.470 0.007 0.000 0.276 480 S C 1.412 176.049 174.600 0.061 0.000 1.326 480 S CA -0.593 57.659 58.200 0.086 0.000 1.045 480 S CB 0.537 63.779 63.200 0.069 0.000 0.918 480 S HN 0.762 nan 8.310 nan 0.000 0.505 481 N N 3.364 122.096 118.700 0.053 0.000 2.573 481 N HA -0.061 4.683 4.740 0.007 0.000 0.187 481 N C 0.743 176.269 175.510 0.027 0.000 1.107 481 N CA 0.518 53.577 53.050 0.016 0.000 0.918 481 N CB -0.184 38.303 38.487 0.001 0.000 0.966 481 N HN 0.385 nan 8.380 nan 0.000 0.448 482 S N -0.332 115.392 115.700 0.041 0.000 2.540 482 S HA 0.353 4.827 4.470 0.007 0.000 0.218 482 S C 0.707 175.328 174.600 0.033 0.000 0.977 482 S CA -0.450 57.772 58.200 0.037 0.000 0.918 482 S CB 0.133 63.357 63.200 0.040 0.000 0.806 482 S HN 0.611 nan 8.310 nan 0.000 0.496 483 A N 1.528 124.369 122.820 0.036 0.000 2.483 483 A HA 0.182 4.506 4.320 0.007 0.000 0.238 483 A C 1.344 178.946 177.584 0.030 0.000 1.070 483 A CA -0.133 51.922 52.037 0.030 0.000 0.770 483 A CB 0.218 19.236 19.000 0.030 0.000 1.008 483 A HN 0.287 nan 8.150 nan 0.000 0.497 484 E N 0.622 120.832 120.200 0.017 0.000 2.065 484 E HA -0.174 4.180 4.350 0.007 0.000 0.201 484 E C -0.397 176.227 176.600 0.041 0.000 1.016 484 E CA 1.459 57.868 56.400 0.016 0.000 0.818 484 E CB 0.034 29.730 29.700 -0.007 0.000 0.749 484 E HN 0.672 nan 8.360 nan 0.000 0.453 485 D N 0.170 120.587 120.400 0.029 0.000 2.446 485 D HA 0.132 4.776 4.640 0.007 0.000 0.251 485 D C -2.172 174.181 176.300 0.088 0.000 1.137 485 D CA -1.510 52.536 54.000 0.076 0.000 0.890 485 D CB 1.495 42.240 40.800 -0.091 0.000 1.071 485 D HN 0.011 nan 8.370 nan 0.000 0.528 486 P HA 0.060 nan 4.420 nan 0.000 0.271 486 P C -0.648 176.767 177.300 0.191 0.000 1.535 486 P CA -0.081 63.102 63.100 0.138 0.000 0.820 486 P CB -0.788 30.966 31.700 0.089 0.000 1.606 487 F N -1.631 118.230 119.950 -0.148 0.000 2.619 487 F HA 0.673 5.203 4.527 0.006 0.000 0.308 487 F C -1.437 174.183 175.800 -0.299 0.000 1.097 487 F CA -2.294 55.505 58.000 -0.335 0.000 0.953 487 F CB 0.855 39.529 39.000 -0.544 0.000 1.287 487 F HN -0.338 nan 8.300 nan 0.000 0.446 488 I N 2.507 122.874 120.570 -0.338 0.000 2.545 488 I HA 0.788 4.962 4.170 0.007 0.000 0.292 488 I C -0.769 175.177 176.117 -0.284 0.000 1.040 488 I CA -1.111 60.022 61.300 -0.280 0.000 1.068 488 I CB 2.039 40.024 38.000 -0.025 0.000 1.251 488 I HN 1.016 nan 8.210 nan 0.000 0.424 489 A N 7.521 130.216 122.820 -0.209 0.000 2.393 489 A HA 0.916 5.240 4.320 0.007 0.000 0.306 489 A C -0.922 176.709 177.584 0.079 0.000 1.050 489 A CA -0.484 51.489 52.037 -0.106 0.000 0.724 489 A CB 1.391 20.255 19.000 -0.226 0.000 1.248 489 A HN 0.715 nan 8.150 nan 0.000 0.424 490 I N -0.083 120.606 120.570 0.198 0.000 2.769 490 I HA 0.928 5.102 4.170 0.007 0.000 0.298 490 I C -0.706 175.513 176.117 0.170 0.000 1.128 490 I CA -0.903 60.464 61.300 0.111 0.000 1.031 490 I CB 2.411 40.421 38.000 0.017 0.000 1.235 490 I HN 0.941 nan 8.210 nan 0.000 0.423 491 H N 2.928 122.091 119.070 0.155 0.000 2.966 491 H HA 0.763 5.323 4.556 0.008 0.000 0.330 491 H C 0.470 175.900 175.328 0.170 0.000 1.292 491 H CA -0.410 55.655 56.048 0.028 0.000 1.127 491 H CB 1.108 30.739 29.762 -0.218 0.000 1.863 491 H HN 0.663 nan 8.280 nan 0.000 0.543 492 A N 0.181 123.190 122.820 0.314 0.000 1.958 492 A HA -0.209 4.115 4.320 0.007 0.000 0.221 492 A C 1.472 179.177 177.584 0.201 0.000 1.178 492 A CA 2.029 54.212 52.037 0.243 0.000 0.642 492 A CB -0.692 18.381 19.000 0.121 0.000 0.816 492 A HN 0.706 nan 8.150 nan 0.000 0.453 493 E N -0.140 120.295 120.200 0.393 0.000 2.489 493 E HA -0.000 4.354 4.350 0.007 0.000 0.193 493 E C 1.646 178.298 176.600 0.087 0.000 1.057 493 E CA 0.877 57.421 56.400 0.240 0.000 0.866 493 E CB -0.146 29.706 29.700 0.253 0.000 0.916 493 E HN 0.743 nan 8.360 nan 0.000 0.500 494 S N -0.517 115.090 115.700 -0.155 0.000 2.539 494 S HA 0.125 4.599 4.470 0.007 0.000 0.221 494 S C 0.829 175.325 174.600 -0.174 0.000 0.987 494 S CA -0.455 57.600 58.200 -0.243 0.000 0.929 494 S CB 0.239 63.144 63.200 -0.492 0.000 0.832 494 S HN -0.032 nan 8.310 nan 0.000 0.492 495 K N 1.237 121.495 120.400 -0.238 0.000 2.350 495 K HA 0.308 4.632 4.320 0.007 0.000 0.279 495 K C -0.191 176.192 176.600 -0.362 0.000 1.027 495 K CA -0.587 55.337 56.287 -0.606 0.000 0.969 495 K CB 0.391 32.413 32.500 -0.797 0.000 0.954 495 K HN 0.235 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.003 121.223 -0.367 0.000 2.949 496 L HA 0.000 4.344 4.340 0.007 0.000 0.249 496 L CA 0.000 54.708 54.840 -0.221 0.000 0.813 496 L CB 0.000 41.940 42.059 -0.199 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502