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 1kgw_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 ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTQVMSS 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 0.000 175.943 175.900 0.072 0.000 1.272 2 Y CA 0.000 58.199 58.100 0.165 0.000 1.940 2 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 3 S N 4.074 119.840 115.700 0.110 0.000 2.452 3 S HA 0.224 4.697 4.470 0.006 0.000 0.284 3 S C -1.846 172.484 174.600 -0.449 0.000 1.171 3 S CA -0.891 57.218 58.200 -0.151 0.000 1.064 3 S CB 1.325 64.494 63.200 -0.053 0.000 0.967 3 S HN -0.015 nan 8.310 nan 0.000 0.484 4 P HA -0.090 nan 4.420 nan 0.000 0.219 4 P C 0.126 177.208 177.300 -0.364 0.000 1.146 4 P CA 0.769 63.008 63.100 -1.435 0.000 0.808 4 P CB -0.012 30.713 31.700 -1.626 0.000 0.779 5 N N -2.778 115.812 118.700 -0.184 0.000 2.818 5 N HA -0.096 4.647 4.740 0.006 0.000 0.250 5 N C -0.122 175.474 175.510 0.142 0.000 1.108 5 N CA 1.398 54.475 53.050 0.045 0.000 0.745 5 N CB -2.237 36.286 38.487 0.059 0.000 1.104 5 N HN 0.336 nan 8.380 nan 0.000 0.557 6 T N -2.644 111.947 114.554 0.061 0.000 2.874 6 T HA 0.382 4.735 4.350 0.006 0.000 0.281 6 T C 0.588 175.325 174.700 0.062 0.000 0.994 6 T CA -0.505 61.656 62.100 0.101 0.000 1.015 6 T CB 2.053 70.993 68.868 0.121 0.000 1.028 6 T HN 0.185 nan 8.240 nan 0.000 0.523 7 Q N 0.595 120.421 119.800 0.043 0.000 2.479 7 Q HA 0.048 4.392 4.340 0.006 0.000 0.267 7 Q C 0.060 176.070 176.000 0.016 0.000 1.071 7 Q CA -0.135 55.678 55.803 0.017 0.000 0.935 7 Q CB 0.418 29.157 28.738 0.000 0.000 1.295 7 Q HN 0.504 nan 8.270 nan 0.000 0.476 8 Q N 1.086 120.890 119.800 0.007 0.000 2.255 8 Q HA 0.133 4.476 4.340 0.006 0.000 0.280 8 Q C 0.533 176.530 176.000 -0.006 0.000 1.068 8 Q CA 1.293 57.097 55.803 0.002 0.000 0.911 8 Q CB 0.842 29.579 28.738 -0.002 0.000 1.157 8 Q HN 0.969 nan 8.270 nan 0.000 0.380 9 G N 3.813 112.608 108.800 -0.008 0.000 2.493 9 G HA2 -0.257 3.707 3.960 0.006 0.000 0.206 9 G HA3 -0.257 3.707 3.960 0.006 0.000 0.206 9 G C 0.110 174.992 174.900 -0.029 0.000 1.109 9 G CA -0.312 44.774 45.100 -0.024 0.000 0.689 9 G HN 0.510 nan 8.290 nan 0.000 0.516 10 R N 1.821 122.314 120.500 -0.010 0.000 2.421 10 R HA 0.454 4.797 4.340 0.006 0.000 0.305 10 R C 1.412 177.725 176.300 0.021 0.000 1.039 10 R CA 1.087 57.182 56.100 -0.009 0.000 1.003 10 R CB 0.565 30.883 30.300 0.029 0.000 0.959 10 R HN 0.497 nan 8.270 nan 0.000 0.427 11 T N -2.376 112.144 114.554 -0.056 0.000 3.091 11 T HA 0.265 4.618 4.350 0.006 0.000 0.277 11 T C 0.333 174.768 174.700 -0.441 0.000 0.996 11 T CA -0.374 61.669 62.100 -0.095 0.000 0.897 11 T CB 0.534 69.328 68.868 -0.123 0.000 1.109 11 T HN 0.266 nan 8.240 nan 0.000 0.534 12 S N 1.216 116.720 115.700 -0.328 0.000 2.595 12 S HA 0.816 5.290 4.470 0.006 0.000 0.281 12 S C -0.963 173.562 174.600 -0.126 0.000 1.117 12 S CA -1.031 56.903 58.200 -0.443 0.000 0.873 12 S CB 1.739 64.736 63.200 -0.337 0.000 1.108 12 S HN 0.598 nan 8.310 nan 0.000 0.477 13 I N -0.807 119.704 120.570 -0.099 0.000 2.689 13 I HA 0.918 5.092 4.170 0.006 0.000 0.299 13 I C -0.971 175.198 176.117 0.085 0.000 1.059 13 I CA -1.017 60.332 61.300 0.081 0.000 1.055 13 I CB 1.820 39.858 38.000 0.064 0.000 1.243 13 I HN 0.420 nan 8.210 nan 0.000 0.425 14 V N 4.112 124.091 119.914 0.109 0.000 2.680 14 V HA 0.448 4.572 4.120 0.006 0.000 0.309 14 V C -1.097 175.009 176.094 0.020 0.000 1.052 14 V CA -0.354 61.967 62.300 0.035 0.000 0.908 14 V CB 1.682 33.444 31.823 -0.102 0.000 1.001 14 V HN 0.887 nan 8.190 nan 0.000 0.431 15 H N 6.678 125.693 119.070 -0.091 0.000 2.872 15 H HA 0.403 4.963 4.556 0.006 0.000 0.273 15 H C -0.321 174.924 175.328 -0.138 0.000 1.205 15 H CA -0.554 55.460 56.048 -0.057 0.000 1.342 15 H CB 0.334 30.090 29.762 -0.010 0.000 1.469 15 H HN 0.609 nan 8.280 nan 0.000 0.487 16 L N 6.717 127.824 121.223 -0.193 0.000 2.391 16 L HA 0.065 4.408 4.340 0.006 0.000 0.249 16 L C 0.154 176.886 176.870 -0.231 0.000 1.308 16 L CA -0.548 53.891 54.840 -0.668 0.000 1.209 16 L CB -0.774 40.588 42.059 -1.162 0.000 1.401 16 L HN 0.452 nan 8.230 nan 0.000 0.416 17 F N 4.357 124.035 119.950 -0.454 0.000 2.569 17 F HA -0.070 4.461 4.527 0.006 0.000 0.395 17 F C 1.405 177.404 175.800 0.332 0.000 1.028 17 F CA 0.237 58.050 58.000 -0.311 0.000 1.158 17 F CB -0.207 38.537 39.000 -0.427 0.000 1.023 17 F HN 0.514 nan 8.300 nan 0.000 0.547 18 E N 2.417 122.629 120.200 0.021 0.000 3.170 18 E HA -0.308 4.045 4.350 0.006 0.000 0.284 18 E C -0.432 176.297 176.600 0.215 0.000 0.967 18 E CA 0.898 57.300 56.400 0.003 0.000 0.919 18 E CB -1.615 27.960 29.700 -0.209 0.000 1.469 18 E HN 0.611 nan 8.360 nan 0.000 0.444 19 W N 1.284 122.537 121.300 -0.080 0.000 2.126 19 W HA 0.199 4.863 4.660 0.007 0.000 0.346 19 W C 1.499 177.858 176.519 -0.267 0.000 1.279 19 W CA -0.011 57.174 57.345 -0.266 0.000 1.259 19 W CB 0.268 29.572 29.460 -0.259 0.000 1.133 19 W HN -0.103 nan 8.180 nan 0.000 0.592 20 R N 1.375 121.806 120.500 -0.116 0.000 2.490 20 R HA 0.094 4.437 4.340 0.006 0.000 0.278 20 R C 1.055 177.396 176.300 0.068 0.000 1.069 20 R CA -0.375 55.600 56.100 -0.207 0.000 1.080 20 R CB 0.507 30.693 30.300 -0.189 0.000 1.030 20 R HN 0.685 nan 8.270 nan 0.000 0.491 21 W N 0.881 122.217 121.300 0.060 0.000 2.321 21 W HA -0.247 4.416 4.660 0.006 0.000 0.306 21 W C 1.881 178.399 176.519 -0.002 0.000 1.217 21 W CA 0.103 57.467 57.345 0.032 0.000 1.257 21 W CB -0.211 29.282 29.460 0.056 0.000 1.145 21 W HN 0.415 nan 8.180 nan 0.000 0.509 22 V N 0.882 120.926 119.914 0.217 0.000 2.515 22 V HA -0.243 3.880 4.120 0.006 0.000 0.250 22 V C 1.682 177.819 176.094 0.071 0.000 1.058 22 V CA 2.158 64.524 62.300 0.110 0.000 1.064 22 V CB -0.483 31.375 31.823 0.059 0.000 0.675 22 V HN 0.065 nan 8.190 nan 0.000 0.461 23 D N -0.233 120.201 120.400 0.055 0.000 2.149 23 D HA -0.050 4.594 4.640 0.006 0.000 0.201 23 D C 2.053 178.484 176.300 0.219 0.000 0.972 23 D CA 1.340 55.361 54.000 0.035 0.000 0.835 23 D CB -0.004 40.679 40.800 -0.194 0.000 0.966 23 D HN 0.458 nan 8.370 nan 0.000 0.476 24 I N 1.301 122.034 120.570 0.270 0.000 2.252 24 I HA -0.227 3.946 4.170 0.006 0.000 0.245 24 I C 2.523 178.677 176.117 0.061 0.000 1.102 24 I CA 0.809 62.215 61.300 0.177 0.000 1.385 24 I CB -0.175 37.911 38.000 0.144 0.000 1.064 24 I HN -0.094 nan 8.210 nan 0.000 0.414 25 A N 1.013 123.863 122.820 0.049 0.000 1.883 25 A HA -0.198 4.126 4.320 0.006 0.000 0.217 25 A C 2.297 179.891 177.584 0.016 0.000 1.186 25 A CA 1.570 53.605 52.037 -0.003 0.000 0.624 25 A CB -0.885 18.114 19.000 -0.002 0.000 0.822 25 A HN 0.368 nan 8.150 nan 0.000 0.444 26 L N -1.175 120.074 121.223 0.044 0.000 2.017 26 L HA -0.192 4.151 4.340 0.006 0.000 0.208 26 L C 2.673 179.585 176.870 0.070 0.000 1.073 26 L CA 1.764 56.632 54.840 0.048 0.000 0.745 26 L CB -0.433 41.651 42.059 0.042 0.000 0.894 26 L HN 0.453 nan 8.230 nan 0.000 0.432 27 E N -0.433 119.830 120.200 0.106 0.000 2.118 27 E HA -0.240 4.113 4.350 0.006 0.000 0.195 27 E C 2.245 178.893 176.600 0.080 0.000 0.992 27 E CA 1.615 58.092 56.400 0.128 0.000 0.804 27 E CB -0.319 29.471 29.700 0.150 0.000 0.741 27 E HN 0.445 nan 8.360 nan 0.000 0.458 28 c N 0.461 119.073 118.600 0.020 0.000 2.413 28 c HA -0.118 4.455 4.570 0.006 0.000 0.276 28 c C 2.298 176.399 174.090 0.018 0.000 1.248 28 c CA 1.341 57.665 56.329 -0.008 0.000 1.742 28 c CB -0.881 41.596 42.510 -0.054 0.000 2.017 28 c HN 0.545 nan 8.230 nan 0.000 0.481 29 E N 0.290 120.504 120.200 0.025 0.000 2.122 29 E HA -0.117 4.237 4.350 0.006 0.000 0.190 29 E C 2.266 178.898 176.600 0.053 0.000 0.977 29 E CA 0.644 57.061 56.400 0.028 0.000 0.820 29 E CB -0.237 29.475 29.700 0.020 0.000 0.770 29 E HN 0.699 nan 8.360 nan 0.000 0.462 30 R N -0.878 119.673 120.500 0.085 0.000 2.280 30 R HA 0.031 4.374 4.340 0.006 0.000 0.195 30 R C 0.955 177.373 176.300 0.197 0.000 0.935 30 R CA 0.810 56.980 56.100 0.116 0.000 1.033 30 R CB 0.156 30.523 30.300 0.111 0.000 0.964 30 R HN 0.239 nan 8.270 nan 0.000 0.489 31 Y N -0.177 120.143 120.300 0.034 0.000 3.189 31 Y HA 0.241 4.795 4.550 0.006 0.000 0.213 31 Y C 1.649 177.584 175.900 0.057 0.000 1.032 31 Y CA -0.265 57.864 58.100 0.047 0.000 1.482 31 Y CB 0.124 38.609 38.460 0.041 0.000 1.460 31 Y HN -0.147 nan 8.280 nan 0.000 0.398 32 L N 0.693 122.002 121.223 0.142 0.000 2.012 32 L HA -0.229 4.114 4.340 0.006 0.000 0.210 32 L C 2.635 179.574 176.870 0.116 0.000 1.073 32 L CA 1.757 56.636 54.840 0.065 0.000 0.748 32 L CB -0.962 41.083 42.059 -0.023 0.000 0.891 32 L HN 0.405 nan 8.230 nan 0.000 0.431 33 A N 0.395 123.247 122.820 0.054 0.000 1.858 33 A HA -0.115 4.209 4.320 0.006 0.000 0.216 33 A C 0.114 177.709 177.584 0.018 0.000 1.190 33 A CA 1.740 53.797 52.037 0.034 0.000 0.617 33 A CB -1.876 17.131 19.000 0.011 0.000 0.827 33 A HN 0.322 nan 8.150 nan 0.000 0.443 34 P HA -0.077 nan 4.420 nan 0.000 0.218 34 P C 0.666 177.930 177.300 -0.060 0.000 1.149 34 P CA 1.069 64.149 63.100 -0.034 0.000 0.817 34 P CB 0.022 31.698 31.700 -0.039 0.000 0.785 35 K N -1.014 119.328 120.400 -0.096 0.000 2.458 35 K HA 0.305 4.629 4.320 0.006 0.000 0.194 35 K C 1.232 177.835 176.600 0.006 0.000 1.024 35 K CA 0.317 56.556 56.287 -0.080 0.000 1.108 35 K CB -1.154 31.215 32.500 -0.218 0.000 0.846 35 K HN 0.176 nan 8.250 nan 0.000 0.518 36 G N 0.892 109.707 108.800 0.024 0.000 2.160 36 G HA2 -0.281 3.683 3.960 0.006 0.000 0.251 36 G HA3 -0.281 3.683 3.960 0.006 0.000 0.251 36 G C -0.206 174.653 174.900 -0.067 0.000 1.008 36 G CA -0.314 44.766 45.100 -0.034 0.000 0.724 36 G HN 0.212 nan 8.290 nan 0.000 0.514 37 F N 0.430 120.362 119.950 -0.030 0.000 2.443 37 F HA 0.500 5.032 4.527 0.008 0.000 0.353 37 F C 1.817 177.619 175.800 0.003 0.000 1.101 37 F CA 0.862 58.857 58.000 -0.009 0.000 1.226 37 F CB 1.333 40.339 39.000 0.010 0.000 1.140 37 F HN -0.003 nan 8.300 nan 0.000 0.557 38 G N 1.469 110.358 108.800 0.150 0.000 2.408 38 G HA2 0.386 4.349 3.960 0.006 0.000 0.215 38 G HA3 0.386 4.349 3.960 0.006 0.000 0.215 38 G C 0.490 175.518 174.900 0.215 0.000 1.156 38 G CA 0.693 45.886 45.100 0.154 0.000 0.793 38 G HN 1.006 nan 8.290 nan 0.000 0.535 39 G N -2.113 106.844 108.800 0.262 0.000 2.495 39 G HA2 0.461 4.424 3.960 0.006 0.000 0.294 39 G HA3 0.461 4.424 3.960 0.006 0.000 0.294 39 G C -2.228 172.814 174.900 0.237 0.000 1.397 39 G CA -0.311 44.972 45.100 0.304 0.000 0.790 39 G HN 0.440 nan 8.290 nan 0.000 0.486 40 V N 0.566 120.607 119.914 0.211 0.000 2.577 40 V HA 0.509 4.633 4.120 0.006 0.000 0.303 40 V C -0.149 176.076 176.094 0.218 0.000 1.042 40 V CA -0.637 61.728 62.300 0.108 0.000 0.872 40 V CB 1.596 33.385 31.823 -0.057 0.000 0.998 40 V HN 0.852 nan 8.190 nan 0.000 0.423 41 Q N 3.713 123.646 119.800 0.222 0.000 2.279 41 Q HA 0.613 4.956 4.340 0.006 0.000 0.256 41 Q C -0.613 175.544 176.000 0.261 0.000 0.937 41 Q CA -0.408 55.540 55.803 0.242 0.000 0.933 41 Q CB 1.786 30.601 28.738 0.129 0.000 1.189 41 Q HN 0.786 nan 8.270 nan 0.000 0.417 42 V N 1.058 121.119 119.914 0.246 0.000 2.966 42 V HA 0.599 4.723 4.120 0.006 0.000 0.317 42 V C 0.039 176.392 176.094 0.432 0.000 1.070 42 V CA -0.863 61.658 62.300 0.368 0.000 1.008 42 V CB 1.701 33.717 31.823 0.322 0.000 1.070 42 V HN 0.774 nan 8.190 nan 0.000 0.457 43 S N 2.634 118.658 115.700 0.540 0.000 2.593 43 S HA 0.359 4.833 4.470 0.006 0.000 0.269 43 S C -2.405 172.418 174.600 0.372 0.000 1.334 43 S CA -0.390 58.068 58.200 0.430 0.000 1.015 43 S CB 0.263 63.657 63.200 0.323 0.000 0.912 43 S HN 0.849 nan 8.310 nan 0.000 0.541 44 P HA 0.019 nan 4.420 nan 0.000 0.257 44 P C -1.938 175.512 177.300 0.251 0.000 1.162 44 P CA -0.613 62.562 63.100 0.124 0.000 0.762 44 P CB -0.003 31.631 31.700 -0.110 0.000 0.753 45 P HA -0.035 nan 4.420 nan 0.000 0.251 45 P C -0.111 177.281 177.300 0.153 0.000 1.223 45 P CA 0.630 63.925 63.100 0.325 0.000 0.796 45 P CB 0.168 31.770 31.700 -0.164 0.000 1.068 46 N N 0.556 119.317 118.700 0.101 0.000 2.495 46 N HA 0.052 4.796 4.740 0.006 0.000 0.280 46 N C -0.179 175.306 175.510 -0.042 0.000 1.168 46 N CA -0.500 52.552 53.050 0.004 0.000 0.978 46 N CB 1.282 39.695 38.487 -0.123 0.000 1.191 46 N HN -0.035 nan 8.380 nan 0.000 0.497 47 E N 0.348 120.503 120.200 -0.075 0.000 2.465 47 E HA -0.085 4.268 4.350 0.006 0.000 0.260 47 E C -0.376 176.134 176.600 -0.150 0.000 0.980 47 E CA -0.016 56.329 56.400 -0.093 0.000 0.927 47 E CB 0.280 29.928 29.700 -0.087 0.000 0.934 47 E HN 0.738 nan 8.360 nan 0.000 0.459 48 N N 1.852 120.467 118.700 -0.142 0.000 2.629 48 N HA 0.261 5.004 4.740 0.006 0.000 0.279 48 N C -0.988 174.400 175.510 -0.203 0.000 1.344 48 N CA -0.792 52.155 53.050 -0.172 0.000 0.789 48 N CB 1.091 39.500 38.487 -0.131 0.000 1.508 48 N HN 0.193 nan 8.380 nan 0.000 0.516 49 V N 0.357 120.139 119.914 -0.221 0.000 2.555 49 V HA 0.332 4.455 4.120 0.006 0.000 0.286 49 V C 0.622 176.636 176.094 -0.133 0.000 1.044 49 V CA -0.591 61.583 62.300 -0.211 0.000 1.026 49 V CB 0.623 32.354 31.823 -0.154 0.000 0.981 49 V HN 0.831 nan 8.190 nan 0.000 0.480 50 A N 6.989 129.757 122.820 -0.086 0.000 2.415 50 A HA 0.595 4.919 4.320 0.006 0.000 0.309 50 A C -0.254 177.182 177.584 -0.247 0.000 1.356 50 A CA -0.254 51.658 52.037 -0.207 0.000 0.998 50 A CB -0.455 18.477 19.000 -0.113 0.000 1.145 50 A HN 0.770 nan 8.150 nan 0.000 0.545 51 I N 2.326 122.678 120.570 -0.364 0.000 2.325 51 I HA 0.170 4.343 4.170 0.006 0.000 0.291 51 I C -0.038 175.784 176.117 -0.490 0.000 1.019 51 I CA 0.049 61.178 61.300 -0.284 0.000 1.302 51 I CB 0.965 38.815 38.000 -0.249 0.000 1.401 51 I HN 0.750 nan 8.210 nan 0.000 0.485 52 Y N 3.669 123.904 120.300 -0.109 0.000 2.458 52 Y HA 0.227 4.780 4.550 0.006 0.000 0.256 52 Y C 0.521 176.409 175.900 -0.021 0.000 1.159 52 Y CA -0.274 57.793 58.100 -0.055 0.000 1.261 52 Y CB 0.264 38.744 38.460 0.032 0.000 1.119 52 Y HN 0.502 nan 8.280 nan 0.000 0.524 53 N N 1.186 119.883 118.700 -0.005 0.000 2.621 53 N HA 0.218 4.962 4.740 0.006 0.000 0.271 53 N C -2.922 172.493 175.510 -0.158 0.000 1.181 53 N CA -1.668 51.341 53.050 -0.067 0.000 0.805 53 N CB 1.234 39.723 38.487 0.003 0.000 1.351 53 N HN -0.173 nan 8.380 nan 0.000 0.539 54 P HA 0.148 nan 4.420 nan 0.000 0.274 54 P C -0.442 176.626 177.300 -0.387 0.000 1.264 54 P CA -0.327 62.369 63.100 -0.675 0.000 0.795 54 P CB 0.529 31.163 31.700 -1.776 0.000 1.064 55 F N 2.156 121.895 119.950 -0.352 0.000 2.487 55 F HA 0.116 4.646 4.527 0.006 0.000 0.364 55 F C 0.703 176.475 175.800 -0.047 0.000 1.126 55 F CA -0.211 57.743 58.000 -0.077 0.000 1.135 55 F CB -0.243 38.812 39.000 0.092 0.000 1.127 55 F HN 0.201 nan 8.300 nan 0.000 0.559 56 R N 3.675 123.730 120.500 -0.742 0.000 3.022 56 R HA -0.155 4.188 4.340 0.006 0.000 0.248 56 R C -2.688 173.376 176.300 -0.394 0.000 0.874 56 R CA 0.177 55.861 56.100 -0.693 0.000 0.626 56 R CB -2.354 27.435 30.300 -0.852 0.000 1.255 56 R HN 0.389 nan 8.270 nan 0.000 0.496 57 P HA -0.010 nan 4.420 nan 0.000 0.274 57 P C 1.473 178.445 177.300 -0.546 0.000 1.237 57 P CA -0.503 62.238 63.100 -0.598 0.000 0.793 57 P CB 0.238 30.958 31.700 -1.634 0.000 0.977 58 W N 2.907 124.051 121.300 -0.260 0.000 2.374 58 W HA -0.099 4.565 4.660 0.006 0.000 0.288 58 W C 1.496 178.115 176.519 0.165 0.000 1.218 58 W CA 0.725 58.054 57.345 -0.027 0.000 1.245 58 W CB -1.662 27.911 29.460 0.187 0.000 1.126 58 W HN 0.450 nan 8.180 nan 0.000 0.545 59 W N 3.360 124.173 121.300 -0.812 0.000 3.077 59 W HA 0.045 4.708 4.660 0.005 0.000 0.245 59 W C 1.524 177.956 176.519 -0.145 0.000 1.316 59 W CA 0.834 57.776 57.345 -0.671 0.000 1.537 59 W CB -1.380 27.323 29.460 -1.261 0.000 1.131 59 W HN 0.214 nan 8.180 nan 0.000 0.695 60 E N 1.828 121.988 120.200 -0.068 0.000 2.268 60 E HA -0.140 4.213 4.350 0.006 0.000 0.195 60 E C 1.784 178.398 176.600 0.023 0.000 0.995 60 E CA 0.666 57.056 56.400 -0.017 0.000 0.836 60 E CB -0.520 29.033 29.700 -0.244 0.000 0.763 60 E HN 0.232 nan 8.360 nan 0.000 0.491 61 R N -0.367 120.151 120.500 0.030 0.000 2.339 61 R HA -0.012 4.331 4.340 0.006 0.000 0.199 61 R C 0.295 176.434 176.300 -0.269 0.000 1.018 61 R CA 0.604 56.640 56.100 -0.106 0.000 1.036 61 R CB -0.024 30.203 30.300 -0.121 0.000 0.899 61 R HN 0.325 nan 8.270 nan 0.000 0.473 62 Y N 0.144 120.547 120.300 0.172 0.000 2.658 62 Y HA 0.220 4.773 4.550 0.005 0.000 0.276 62 Y C 0.073 176.114 175.900 0.235 0.000 1.167 62 Y CA -0.156 58.081 58.100 0.228 0.000 1.230 62 Y CB 0.692 39.323 38.460 0.285 0.000 1.144 62 Y HN -0.102 nan 8.280 nan 0.000 0.529 63 Q N 1.307 121.210 119.800 0.170 0.000 2.932 63 Q HA 0.282 4.626 4.340 0.006 0.000 0.248 63 Q C -2.783 173.197 176.000 -0.035 0.000 0.982 63 Q CA -2.094 53.777 55.803 0.114 0.000 0.730 63 Q CB 1.427 30.223 28.738 0.098 0.000 1.249 63 Q HN 0.055 nan 8.270 nan 0.000 0.476 64 P HA -0.026 nan 4.420 nan 0.000 0.269 64 P C 0.174 177.306 177.300 -0.280 0.000 1.209 64 P CA 0.013 62.986 63.100 -0.213 0.000 0.776 64 P CB 1.266 32.811 31.700 -0.259 0.000 0.876 65 V N 0.531 120.263 119.914 -0.304 0.000 3.359 65 V HA 0.110 4.233 4.120 0.006 0.000 0.245 65 V C 0.879 176.872 176.094 -0.168 0.000 1.247 65 V CA 1.532 63.689 62.300 -0.238 0.000 1.145 65 V CB 0.526 32.108 31.823 -0.402 0.000 0.906 65 V HN 0.829 nan 8.190 nan 0.000 0.464 66 S N -2.198 113.297 115.700 -0.342 0.000 2.724 66 S HA 0.449 4.922 4.470 0.006 0.000 0.278 66 S C -0.974 173.238 174.600 -0.646 0.000 1.190 66 S CA -0.353 57.581 58.200 -0.442 0.000 0.860 66 S CB 0.934 64.026 63.200 -0.179 0.000 1.206 66 S HN -0.030 nan 8.310 nan 0.000 0.507 67 Y N 1.006 121.153 120.300 -0.256 0.000 2.681 67 Y HA 0.470 5.024 4.550 0.006 0.000 0.267 67 Y C 0.491 176.281 175.900 -0.184 0.000 1.166 67 Y CA -0.761 57.085 58.100 -0.424 0.000 1.209 67 Y CB 0.070 38.218 38.460 -0.521 0.000 1.161 67 Y HN 0.378 nan 8.280 nan 0.000 0.534 68 K N 0.874 121.270 120.400 -0.007 0.000 2.322 68 K HA 0.171 4.495 4.320 0.006 0.000 0.283 68 K C -0.429 176.204 176.600 0.056 0.000 1.042 68 K CA -0.615 55.705 56.287 0.054 0.000 0.958 68 K CB 0.950 33.471 32.500 0.036 0.000 0.984 68 K HN -0.043 nan 8.250 nan 0.000 0.473 69 L N 3.668 124.939 121.223 0.081 0.000 2.376 69 L HA 0.027 4.370 4.340 0.006 0.000 0.250 69 L C -0.320 176.621 176.870 0.119 0.000 1.335 69 L CA 0.346 55.211 54.840 0.041 0.000 1.214 69 L CB -0.678 41.335 42.059 -0.077 0.000 1.395 69 L HN 0.592 nan 8.230 nan 0.000 0.424 70 c N 1.563 120.226 118.600 0.104 0.000 2.789 70 c HA 0.727 5.300 4.570 0.006 0.000 0.324 70 c C 0.489 174.612 174.090 0.055 0.000 1.042 70 c CA -0.083 56.303 56.329 0.094 0.000 1.396 70 c CB 0.030 42.577 42.510 0.062 0.000 1.870 70 c HN 0.865 nan 8.230 nan 0.000 0.470 71 T N 1.572 116.156 114.554 0.051 0.000 2.669 71 T HA 0.489 4.843 4.350 0.006 0.000 0.283 71 T C 0.977 175.607 174.700 -0.116 0.000 1.019 71 T CA -0.636 61.443 62.100 -0.035 0.000 1.039 71 T CB 1.037 69.892 68.868 -0.021 0.000 1.374 71 T HN 0.471 nan 8.240 nan 0.000 0.523 72 R N 0.041 120.439 120.500 -0.170 0.000 2.235 72 R HA 0.085 4.428 4.340 0.006 0.000 0.213 72 R C 2.042 178.165 176.300 -0.294 0.000 1.059 72 R CA 0.764 56.748 56.100 -0.193 0.000 0.997 72 R CB -0.332 29.856 30.300 -0.186 0.000 0.884 72 R HN 0.536 nan 8.270 nan 0.000 0.462 73 S N -0.477 114.921 115.700 -0.503 0.000 2.496 73 S HA 0.138 4.611 4.470 0.006 0.000 0.224 73 S C 0.718 174.759 174.600 -0.932 0.000 0.996 73 S CA 0.671 58.322 58.200 -0.916 0.000 0.927 73 S CB 0.721 62.813 63.200 -1.847 0.000 0.774 73 S HN 0.630 nan 8.310 nan 0.000 0.524 74 G N 1.406 109.892 108.800 -0.525 0.000 2.368 74 G HA2 0.147 4.110 3.960 0.006 0.000 0.302 74 G HA3 0.147 4.110 3.960 0.006 0.000 0.302 74 G C -1.362 173.662 174.900 0.208 0.000 1.329 74 G CA -0.692 44.348 45.100 -0.101 0.000 0.935 74 G HN 0.321 nan 8.290 nan 0.000 0.590 75 N N -0.704 118.161 118.700 0.276 0.000 2.538 75 N HA 0.453 5.196 4.740 0.006 0.000 0.292 75 N C 1.155 176.867 175.510 0.335 0.000 1.262 75 N CA 0.132 53.336 53.050 0.257 0.000 0.976 75 N CB 0.820 39.405 38.487 0.163 0.000 1.161 75 N HN 0.825 nan 8.380 nan 0.000 0.598 76 E N -0.780 119.556 120.200 0.227 0.000 2.077 76 E HA -0.248 4.106 4.350 0.006 0.000 0.193 76 E C 0.463 177.192 176.600 0.216 0.000 0.989 76 E CA 1.560 58.079 56.400 0.199 0.000 0.800 76 E CB -0.201 29.595 29.700 0.160 0.000 0.746 76 E HN 0.544 nan 8.360 nan 0.000 0.452 77 D N 0.451 120.960 120.400 0.182 0.000 2.117 77 D HA -0.158 4.485 4.640 0.006 0.000 0.197 77 D C 1.762 178.156 176.300 0.156 0.000 0.987 77 D CA 1.240 55.330 54.000 0.149 0.000 0.829 77 D CB -0.154 40.718 40.800 0.120 0.000 0.961 77 D HN 0.395 nan 8.370 nan 0.000 0.460 78 E N -0.612 119.718 120.200 0.216 0.000 2.106 78 E HA -0.120 4.234 4.350 0.006 0.000 0.192 78 E C 1.859 178.587 176.600 0.214 0.000 0.984 78 E CA 0.252 56.797 56.400 0.241 0.000 0.806 78 E CB -0.133 29.762 29.700 0.325 0.000 0.750 78 E HN 0.248 nan 8.360 nan 0.000 0.458 79 F N 1.710 121.685 119.950 0.042 0.000 2.146 79 F HA -0.117 4.413 4.527 0.005 0.000 0.298 79 F C 2.276 177.914 175.800 -0.269 0.000 1.096 79 F CA 1.334 59.092 58.000 -0.404 0.000 1.275 79 F CB 0.155 38.839 39.000 -0.526 0.000 1.008 79 F HN -0.206 nan 8.300 nan 0.000 0.480 80 R N 0.268 120.796 120.500 0.045 0.000 2.081 80 R HA -0.204 4.139 4.340 0.006 0.000 0.235 80 R C 2.258 178.505 176.300 -0.088 0.000 1.131 80 R CA 1.413 57.507 56.100 -0.009 0.000 0.960 80 R CB -0.981 29.374 30.300 0.092 0.000 0.856 80 R HN 0.443 nan 8.270 nan 0.000 0.436 81 N N 0.850 119.527 118.700 -0.039 0.000 2.166 81 N HA -0.194 4.549 4.740 0.006 0.000 0.186 81 N C 1.848 177.295 175.510 -0.104 0.000 1.019 81 N CA 1.114 54.145 53.050 -0.031 0.000 0.856 81 N CB 0.023 38.523 38.487 0.020 0.000 0.993 81 N HN 0.228 nan 8.380 nan 0.000 0.426 82 M N 0.728 120.212 119.600 -0.192 0.000 2.099 82 M HA -0.116 4.367 4.480 0.006 0.000 0.262 82 M C 1.896 177.976 176.300 -0.366 0.000 1.067 82 M CA 1.200 56.347 55.300 -0.256 0.000 1.124 82 M CB -0.069 32.339 32.600 -0.321 0.000 1.353 82 M HN -0.039 nan 8.290 nan 0.000 0.410 83 V N 0.492 120.094 119.914 -0.520 0.000 2.343 83 V HA -0.257 3.867 4.120 0.006 0.000 0.247 83 V C 2.311 178.116 176.094 -0.481 0.000 1.051 83 V CA 2.294 64.273 62.300 -0.535 0.000 1.036 83 V CB -1.311 30.188 31.823 -0.540 0.000 0.654 83 V HN 0.565 nan 8.190 nan 0.000 0.451 84 T N -0.456 113.916 114.554 -0.304 0.000 2.737 84 T HA -0.167 4.187 4.350 0.006 0.000 0.265 84 T C 2.114 176.722 174.700 -0.153 0.000 1.038 84 T CA 1.501 63.499 62.100 -0.169 0.000 1.144 84 T CB -0.210 68.706 68.868 0.080 0.000 0.866 84 T HN 0.397 nan 8.240 nan 0.000 0.434 85 R N -0.024 120.401 120.500 -0.126 0.000 2.092 85 R HA -0.018 4.325 4.340 0.006 0.000 0.231 85 R C 2.749 178.965 176.300 -0.139 0.000 1.119 85 R CA 1.231 57.278 56.100 -0.087 0.000 0.970 85 R CB -0.601 29.663 30.300 -0.061 0.000 0.864 85 R HN 0.374 nan 8.270 nan 0.000 0.440 86 c N 0.412 118.880 118.600 -0.219 0.000 2.476 86 c HA 0.012 4.585 4.570 0.006 0.000 0.278 86 c C 2.305 176.210 174.090 -0.309 0.000 1.274 86 c CA 0.363 56.553 56.329 -0.230 0.000 1.713 86 c CB -0.901 41.455 42.510 -0.256 0.000 2.039 86 c HN 0.507 nan 8.230 nan 0.000 0.484 87 N N 1.656 120.038 118.700 -0.530 0.000 2.166 87 N HA -0.097 4.647 4.740 0.006 0.000 0.186 87 N C 1.292 176.497 175.510 -0.508 0.000 1.019 87 N CA 1.154 53.713 53.050 -0.818 0.000 0.856 87 N CB -0.648 36.724 38.487 -1.860 0.000 0.993 87 N HN 0.479 nan 8.380 nan 0.000 0.426 88 N N 0.060 118.624 118.700 -0.226 0.000 2.443 88 N HA -0.072 4.672 4.740 0.006 0.000 0.184 88 N C 1.245 176.757 175.510 0.003 0.000 1.037 88 N CA 0.244 53.340 53.050 0.076 0.000 0.896 88 N CB 0.068 38.630 38.487 0.125 0.000 0.959 88 N HN 0.058 nan 8.380 nan 0.000 0.442 89 V N -1.139 118.733 119.914 -0.070 0.000 3.578 89 V HA 0.287 4.410 4.120 0.006 0.000 0.290 89 V C 1.110 177.170 176.094 -0.056 0.000 1.376 89 V CA 0.759 63.032 62.300 -0.045 0.000 1.083 89 V CB -0.058 31.741 31.823 -0.040 0.000 0.911 89 V HN 0.399 nan 8.190 nan 0.000 0.433 90 G N 0.274 109.013 108.800 -0.101 0.000 2.157 90 G HA2 -0.194 3.769 3.960 0.006 0.000 0.239 90 G HA3 -0.194 3.769 3.960 0.006 0.000 0.239 90 G C 0.118 174.969 174.900 -0.082 0.000 0.982 90 G CA 0.139 45.184 45.100 -0.091 0.000 0.650 90 G HN 0.548 nan 8.290 nan 0.000 0.527 91 V N 2.823 122.673 119.914 -0.107 0.000 2.350 91 V HA 0.589 4.713 4.120 0.006 0.000 0.276 91 V C 0.681 176.689 176.094 -0.144 0.000 1.028 91 V CA -1.205 61.052 62.300 -0.072 0.000 0.860 91 V CB 1.321 33.112 31.823 -0.053 0.000 0.990 91 V HN 0.310 nan 8.190 nan 0.000 0.453 92 R N 4.142 124.587 120.500 -0.092 0.000 2.560 92 R HA 0.535 4.878 4.340 0.006 0.000 0.270 92 R C -0.592 175.506 176.300 -0.337 0.000 1.074 92 R CA -0.658 55.305 56.100 -0.228 0.000 1.140 92 R CB 0.963 31.139 30.300 -0.207 0.000 1.073 92 R HN 0.436 nan 8.270 nan 0.000 0.527 93 I N 2.741 122.983 120.570 -0.548 0.000 2.418 93 I HA 0.273 4.446 4.170 0.006 0.000 0.287 93 I C -0.718 174.997 176.117 -0.670 0.000 1.008 93 I CA -0.900 60.116 61.300 -0.474 0.000 1.104 93 I CB 1.094 38.831 38.000 -0.438 0.000 1.264 93 I HN 0.422 nan 8.210 nan 0.000 0.438 94 Y N 4.884 125.139 120.300 -0.074 0.000 2.352 94 Y HA 0.500 5.053 4.550 0.005 0.000 0.339 94 Y C 0.314 176.165 175.900 -0.082 0.000 0.992 94 Y CA -0.934 57.118 58.100 -0.079 0.000 1.100 94 Y CB 1.852 40.402 38.460 0.149 0.000 1.192 94 Y HN 0.189 nan 8.280 nan 0.000 0.458 95 V N 2.869 122.732 119.914 -0.085 0.000 2.481 95 V HA 0.115 4.239 4.120 0.006 0.000 0.286 95 V C -0.259 175.909 176.094 0.124 0.000 1.042 95 V CA -0.789 61.536 62.300 0.042 0.000 0.928 95 V CB 1.534 33.380 31.823 0.038 0.000 0.986 95 V HN 0.668 nan 8.190 nan 0.000 0.462 96 D N 4.095 124.583 120.400 0.148 0.000 2.402 96 D HA 0.350 4.994 4.640 0.006 0.000 0.235 96 D C 0.111 176.512 176.300 0.168 0.000 1.226 96 D CA -0.006 54.076 54.000 0.137 0.000 0.918 96 D CB 1.033 41.938 40.800 0.175 0.000 1.043 96 D HN 0.686 nan 8.370 nan 0.000 0.506 97 A N 3.870 126.781 122.820 0.152 0.000 2.269 97 A HA 0.394 4.717 4.320 0.006 0.000 0.302 97 A C -0.064 177.584 177.584 0.107 0.000 1.266 97 A CA -0.659 51.468 52.037 0.149 0.000 0.894 97 A CB 0.642 19.667 19.000 0.041 0.000 1.147 97 A HN 0.363 nan 8.150 nan 0.000 0.537 98 V N 5.451 125.429 119.914 0.106 0.000 2.258 98 V HA 0.160 4.284 4.120 0.006 0.000 0.258 98 V C 0.844 176.907 176.094 -0.050 0.000 1.121 98 V CA 0.232 62.536 62.300 0.007 0.000 0.942 98 V CB -0.557 31.250 31.823 -0.026 0.000 1.170 98 V HN 0.870 nan 8.190 nan 0.000 0.487 99 I N 0.201 120.738 120.570 -0.054 0.000 4.154 99 I HA 0.340 4.513 4.170 0.006 0.000 0.334 99 I C 1.488 177.568 176.117 -0.061 0.000 1.371 99 I CA 0.247 61.530 61.300 -0.027 0.000 1.110 99 I CB 0.115 38.100 38.000 -0.026 0.000 1.085 99 I HN 0.470 nan 8.210 nan 0.000 0.398 100 N N 1.499 120.128 118.700 -0.118 0.000 2.416 100 N HA -0.052 4.691 4.740 0.006 0.000 0.177 100 N C 0.560 176.089 175.510 0.031 0.000 1.036 100 N CA 0.800 53.849 53.050 -0.001 0.000 0.901 100 N CB 0.214 38.784 38.487 0.139 0.000 0.976 100 N HN 0.686 nan 8.380 nan 0.000 0.444 101 H N -3.740 115.355 119.070 0.042 0.000 2.918 101 H HA 0.282 4.842 4.556 0.006 0.000 0.303 101 H C -0.503 174.817 175.328 -0.012 0.000 1.380 101 H CA -0.890 55.173 56.048 0.026 0.000 1.134 101 H CB 0.484 30.258 29.762 0.019 0.000 1.842 101 H HN -0.184 nan 8.280 nan 0.000 0.533 102 M N 0.764 120.451 119.600 0.144 0.000 2.319 102 M HA 0.309 4.793 4.480 0.006 0.000 0.217 102 M C 0.926 177.276 176.300 0.084 0.000 0.694 102 M CA -0.267 54.990 55.300 -0.070 0.000 1.838 102 M CB -0.018 32.311 32.600 -0.451 0.000 1.130 102 M HN 0.864 nan 8.290 nan 0.000 0.900 103 C N 0.031 119.349 119.300 0.031 0.000 2.345 103 C HA 0.836 5.299 4.460 0.006 0.000 0.369 103 C C 0.924 175.974 174.990 0.099 0.000 1.273 103 C CA -0.950 58.129 59.018 0.101 0.000 2.310 103 C CB -0.118 27.687 27.740 0.108 0.000 2.219 103 C HN 0.832 nan 8.230 nan 0.000 0.587 104 G N 1.746 110.589 108.800 0.071 0.000 2.353 104 G HA2 0.134 4.097 3.960 0.006 0.000 0.239 104 G HA3 0.134 4.097 3.960 0.006 0.000 0.239 104 G C 0.931 175.855 174.900 0.041 0.000 1.295 104 G CA 0.258 45.373 45.100 0.025 0.000 0.884 104 G HN 1.059 nan 8.290 nan 0.000 0.537 105 N N 1.611 120.305 118.700 -0.010 0.000 2.453 105 N HA -0.093 4.651 4.740 0.006 0.000 0.183 105 N C 1.669 177.164 175.510 -0.025 0.000 1.041 105 N CA 0.994 54.026 53.050 -0.031 0.000 0.900 105 N CB 0.088 38.536 38.487 -0.066 0.000 0.961 105 N HN 0.423 nan 8.380 nan 0.000 0.443 106 A N 0.763 123.575 122.820 -0.013 0.000 2.275 106 A HA 0.282 4.605 4.320 0.006 0.000 0.212 106 A C 0.844 178.432 177.584 0.006 0.000 1.201 106 A CA -0.320 51.709 52.037 -0.013 0.000 0.843 106 A CB 0.100 19.090 19.000 -0.017 0.000 0.873 106 A HN 0.106 nan 8.150 nan 0.000 0.492 107 V N 1.302 121.240 119.914 0.041 0.000 2.843 107 V HA 0.107 4.230 4.120 0.006 0.000 0.305 107 V C 0.817 176.925 176.094 0.022 0.000 1.065 107 V CA -0.030 62.318 62.300 0.079 0.000 1.116 107 V CB 1.278 33.213 31.823 0.187 0.000 0.968 107 V HN 0.396 nan 8.190 nan 0.000 0.487 108 S N 2.773 118.468 115.700 -0.008 0.000 2.580 108 S HA 0.534 5.007 4.470 0.006 0.000 0.274 108 S C 0.380 174.804 174.600 -0.294 0.000 1.329 108 S CA -0.221 57.916 58.200 -0.106 0.000 1.036 108 S CB 1.170 64.325 63.200 -0.074 0.000 0.919 108 S HN 1.052 nan 8.310 nan 0.000 0.515 109 A N 1.868 124.469 122.820 -0.366 0.000 2.351 109 A HA 0.777 5.101 4.320 0.006 0.000 0.257 109 A C 0.919 178.147 177.584 -0.594 0.000 1.087 109 A CA 0.378 52.029 52.037 -0.643 0.000 0.798 109 A CB -0.196 18.553 19.000 -0.418 0.000 1.033 109 A HN 1.304 nan 8.150 nan 0.000 0.488 110 G N -0.763 107.523 108.800 -0.857 0.000 2.347 110 G HA2 0.374 4.338 3.960 0.006 0.000 0.224 110 G HA3 0.374 4.338 3.960 0.006 0.000 0.224 110 G C 0.087 174.775 174.900 -0.354 0.000 1.318 110 G CA 0.636 45.515 45.100 -0.368 0.000 1.016 110 G HN 1.755 nan 8.290 nan 0.000 0.469 111 T N -2.312 112.216 114.554 -0.042 0.000 3.296 111 T HA 0.526 4.879 4.350 0.006 0.000 0.285 111 T C 0.671 175.501 174.700 0.217 0.000 1.014 111 T CA 0.942 63.125 62.100 0.138 0.000 0.920 111 T CB 0.692 69.649 68.868 0.149 0.000 1.143 111 T HN 0.915 nan 8.240 nan 0.000 0.522 112 S N 2.230 118.089 115.700 0.265 0.000 4.120 112 S HA 0.461 4.934 4.470 0.006 0.000 0.215 112 S C -0.094 174.708 174.600 0.337 0.000 1.347 112 S CA -0.364 58.018 58.200 0.303 0.000 0.889 112 S CB -0.723 62.651 63.200 0.291 0.000 1.585 112 S HN 0.607 nan 8.310 nan 0.000 0.447 113 S N 0.856 116.691 115.700 0.225 0.000 2.599 113 S HA 0.320 4.793 4.470 0.006 0.000 0.294 113 S C 1.330 175.952 174.600 0.036 0.000 1.094 113 S CA -0.832 57.416 58.200 0.081 0.000 0.931 113 S CB 1.715 64.971 63.200 0.093 0.000 1.093 113 S HN 0.660 nan 8.310 nan 0.000 0.488 114 T N -2.816 111.722 114.554 -0.027 0.000 3.113 114 T HA -0.030 4.323 4.350 0.006 0.000 0.263 114 T C 0.998 175.700 174.700 0.004 0.000 1.143 114 T CA 0.567 62.650 62.100 -0.028 0.000 1.090 114 T CB -0.387 68.443 68.868 -0.063 0.000 0.922 114 T HN 0.519 nan 8.240 nan 0.000 0.521 115 c N 0.439 119.052 118.600 0.022 0.000 3.657 115 c HA 0.662 5.236 4.570 0.006 0.000 0.291 115 c C 2.000 176.127 174.090 0.063 0.000 1.572 115 c CA -0.054 56.299 56.329 0.040 0.000 1.818 115 c CB -0.717 41.813 42.510 0.034 0.000 2.903 115 c HN 0.850 nan 8.230 nan 0.000 0.632 116 G N 1.565 110.415 108.800 0.084 0.000 2.179 116 G HA2 -0.227 3.737 3.960 0.006 0.000 0.260 116 G HA3 -0.227 3.737 3.960 0.006 0.000 0.260 116 G C 0.209 175.195 174.900 0.143 0.000 0.977 116 G CA 0.596 45.763 45.100 0.111 0.000 0.641 116 G HN 0.600 nan 8.290 nan 0.000 0.533 117 S N -0.193 115.591 115.700 0.141 0.000 2.560 117 S HA 0.405 4.879 4.470 0.006 0.000 0.284 117 S C 0.045 174.819 174.600 0.289 0.000 1.327 117 S CA -0.248 58.058 58.200 0.176 0.000 1.055 117 S CB 0.811 64.084 63.200 0.122 0.000 0.868 117 S HN 0.591 nan 8.310 nan 0.000 0.506 118 Y N 3.895 124.288 120.300 0.154 0.000 2.304 118 Y HA 0.536 5.090 4.550 0.006 0.000 0.327 118 Y C -0.464 175.560 175.900 0.208 0.000 1.209 118 Y CA -0.836 57.339 58.100 0.125 0.000 1.299 118 Y CB 0.373 38.842 38.460 0.016 0.000 1.249 118 Y HN 0.577 nan 8.280 nan 0.000 0.519 119 F N 3.185 122.506 119.950 -1.049 0.000 2.665 119 F HA 0.444 4.975 4.527 0.006 0.000 0.308 119 F C -1.935 173.197 175.800 -1.113 0.000 1.112 119 F CA -1.391 56.048 58.000 -0.934 0.000 0.972 119 F CB 1.263 39.945 39.000 -0.530 0.000 1.295 119 F HN 0.407 nan 8.300 nan 0.000 0.440 120 N N 3.151 121.318 118.700 -0.887 0.000 2.690 120 N HA 0.422 5.166 4.740 0.006 0.000 0.255 120 N C -2.514 172.705 175.510 -0.485 0.000 1.195 120 N CA -2.340 50.329 53.050 -0.635 0.000 0.790 120 N CB 1.775 40.047 38.487 -0.358 0.000 1.216 120 N HN 0.282 nan 8.380 nan 0.000 0.528 121 P HA -0.031 nan 4.420 nan 0.000 0.216 121 P C 1.315 178.524 177.300 -0.151 0.000 1.150 121 P CA 1.077 64.088 63.100 -0.149 0.000 0.837 121 P CB 0.211 31.931 31.700 0.033 0.000 0.786 122 G N -0.184 108.525 108.800 -0.151 0.000 2.450 122 G HA2 -0.221 3.742 3.960 0.006 0.000 0.220 122 G HA3 -0.221 3.742 3.960 0.006 0.000 0.220 122 G C 1.255 176.081 174.900 -0.122 0.000 1.130 122 G CA 1.241 46.269 45.100 -0.121 0.000 0.760 122 G HN 0.444 nan 8.290 nan 0.000 0.557 123 S N -1.012 114.607 115.700 -0.135 0.000 2.602 123 S HA 0.380 4.853 4.470 0.006 0.000 0.240 123 S C 0.762 175.305 174.600 -0.095 0.000 0.992 123 S CA -0.339 57.797 58.200 -0.107 0.000 0.971 123 S CB 0.537 63.693 63.200 -0.075 0.000 0.855 123 S HN 0.177 nan 8.310 nan 0.000 0.481 124 R N 1.035 121.454 120.500 -0.136 0.000 3.322 124 R HA -0.182 4.162 4.340 0.006 0.000 0.253 124 R C -1.031 175.386 176.300 0.195 0.000 0.987 124 R CA 0.939 57.000 56.100 -0.065 0.000 0.666 124 R CB -2.520 27.715 30.300 -0.109 0.000 1.072 124 R HN 0.731 nan 8.270 nan 0.000 0.447 125 D N -0.378 119.993 120.400 -0.049 0.000 2.461 125 D HA 0.341 4.985 4.640 0.006 0.000 0.240 125 D C -0.900 175.325 176.300 -0.126 0.000 1.094 125 D CA -0.476 53.554 54.000 0.050 0.000 0.868 125 D CB 0.396 41.210 40.800 0.024 0.000 1.062 125 D HN 0.101 nan 8.370 nan 0.000 0.530 126 F N 5.077 125.188 119.950 0.269 0.000 2.371 126 F HA 0.310 4.841 4.527 0.006 0.000 0.343 126 F C -1.402 174.500 175.800 0.170 0.000 1.150 126 F CA -1.842 56.294 58.000 0.226 0.000 1.220 126 F CB 1.490 40.657 39.000 0.279 0.000 1.475 126 F HN 0.311 nan 8.300 nan 0.000 0.521 127 P HA -0.233 nan 4.420 nan 0.000 0.220 127 P C 1.383 178.770 177.300 0.146 0.000 1.144 127 P CA 1.307 64.529 63.100 0.203 0.000 0.800 127 P CB 0.278 32.103 31.700 0.208 0.000 0.772 128 A N -0.678 122.226 122.820 0.140 0.000 2.168 128 A HA 0.012 4.335 4.320 0.006 0.000 0.215 128 A C 2.262 179.843 177.584 -0.004 0.000 1.152 128 A CA 0.937 53.016 52.037 0.070 0.000 0.716 128 A CB -1.110 17.928 19.000 0.063 0.000 0.794 128 A HN 0.089 nan 8.150 nan 0.000 0.465 129 V N 0.431 120.313 119.914 -0.053 0.000 2.326 129 V HA 0.040 4.163 4.120 0.006 0.000 0.238 129 V C -1.510 174.521 176.094 -0.105 0.000 1.038 129 V CA 1.225 63.400 62.300 -0.207 0.000 1.032 129 V CB -0.848 30.589 31.823 -0.643 0.000 0.675 129 V HN 0.464 nan 8.190 nan 0.000 0.467 130 P HA 0.424 nan 4.420 nan 0.000 0.287 130 P C -1.855 175.523 177.300 0.131 0.000 1.279 130 P CA -0.286 62.854 63.100 0.067 0.000 0.867 130 P CB 1.519 33.309 31.700 0.150 0.000 1.127 131 Y N -0.550 119.937 120.300 0.312 0.000 2.545 131 Y HA 0.563 5.116 4.550 0.005 0.000 0.348 131 Y C 0.817 176.935 175.900 0.363 0.000 1.002 131 Y CA -0.599 57.691 58.100 0.316 0.000 1.039 131 Y CB 2.257 40.863 38.460 0.243 0.000 1.271 131 Y HN 0.532 nan 8.280 nan 0.000 0.467 132 S N -1.140 114.861 115.700 0.503 0.000 2.806 132 S HA 0.574 5.048 4.470 0.006 0.000 0.306 132 S C 0.930 175.763 174.600 0.389 0.000 1.167 132 S CA -0.297 58.138 58.200 0.392 0.000 0.847 132 S CB 1.223 64.595 63.200 0.286 0.000 1.216 132 S HN 0.849 nan 8.310 nan 0.000 0.532 133 G N -0.352 108.525 108.800 0.128 0.000 2.479 133 G HA2 -0.129 3.834 3.960 0.006 0.000 0.220 133 G HA3 -0.129 3.834 3.960 0.006 0.000 0.220 133 G C 0.645 175.551 174.900 0.009 0.000 1.115 133 G CA 0.416 45.528 45.100 0.019 0.000 0.757 133 G HN 0.774 nan 8.290 nan 0.000 0.560 134 W N 0.495 121.902 121.300 0.178 0.000 2.937 134 W HA 0.215 4.879 4.660 0.005 0.000 0.245 134 W C 0.931 177.474 176.519 0.040 0.000 1.306 134 W CA -0.185 57.217 57.345 0.095 0.000 1.470 134 W CB 0.513 30.001 29.460 0.046 0.000 1.132 134 W HN 0.070 nan 8.180 nan 0.000 0.675 135 D N -0.792 119.686 120.400 0.129 0.000 2.368 135 D HA 0.115 4.758 4.640 0.006 0.000 0.218 135 D C -0.346 175.609 176.300 -0.575 0.000 1.112 135 D CA 0.341 54.215 54.000 -0.210 0.000 0.834 135 D CB -0.158 40.436 40.800 -0.344 0.000 0.953 135 D HN 0.015 nan 8.370 nan 0.000 0.505 136 F N 0.241 120.211 119.950 0.033 0.000 2.575 136 F HA 0.330 4.861 4.527 0.006 0.000 0.330 136 F C 1.268 177.092 175.800 0.039 0.000 1.056 136 F CA -1.103 56.899 58.000 0.003 0.000 0.964 136 F CB 0.862 39.860 39.000 -0.003 0.000 1.258 136 F HN -0.361 nan 8.300 nan 0.000 0.484 137 N N 0.893 119.735 118.700 0.236 0.000 2.346 137 N HA -0.008 4.736 4.740 0.006 0.000 0.225 137 N C 0.578 176.169 175.510 0.134 0.000 1.144 137 N CA 0.262 53.408 53.050 0.160 0.000 0.837 137 N CB -0.284 38.288 38.487 0.142 0.000 1.069 137 N HN 0.538 nan 8.380 nan 0.000 0.487 138 D N 0.314 120.798 120.400 0.140 0.000 2.158 138 D HA -0.118 4.525 4.640 0.006 0.000 0.197 138 D C 1.652 177.989 176.300 0.062 0.000 0.995 138 D CA 1.091 55.136 54.000 0.074 0.000 0.846 138 D CB 0.029 40.853 40.800 0.041 0.000 0.941 138 D HN 0.371 nan 8.370 nan 0.000 0.456 139 G N -0.056 108.794 108.800 0.082 0.000 3.088 139 G HA2 -0.070 3.893 3.960 0.006 0.000 0.217 139 G HA3 -0.070 3.893 3.960 0.006 0.000 0.217 139 G C 1.396 176.343 174.900 0.078 0.000 1.159 139 G CA -0.161 44.984 45.100 0.076 0.000 0.760 139 G HN 0.158 nan 8.290 nan 0.000 0.550 140 K N -0.443 120.009 120.400 0.087 0.000 2.276 140 K HA 0.098 4.421 4.320 0.006 0.000 0.198 140 K C 0.892 177.540 176.600 0.079 0.000 1.052 140 K CA -0.187 56.153 56.287 0.087 0.000 0.984 140 K CB 0.051 32.616 32.500 0.108 0.000 0.836 140 K HN 0.234 nan 8.250 nan 0.000 0.490 141 c N 1.809 120.452 118.600 0.070 0.000 2.689 141 c HA 0.161 4.735 4.570 0.006 0.000 0.409 141 c C 1.084 175.197 174.090 0.039 0.000 1.293 141 c CA 0.003 56.364 56.329 0.053 0.000 2.136 141 c CB 0.333 42.866 42.510 0.039 0.000 2.719 141 c HN 0.458 nan 8.230 nan 0.000 0.644 142 K N 1.171 121.589 120.400 0.030 0.000 2.399 142 K HA 0.125 4.449 4.320 0.006 0.000 0.196 142 K C 0.969 177.577 176.600 0.014 0.000 1.117 142 K CA 0.520 56.822 56.287 0.024 0.000 0.965 142 K CB -0.190 32.326 32.500 0.026 0.000 0.983 142 K HN 0.887 nan 8.250 nan 0.000 0.531 143 T N -1.285 113.273 114.554 0.007 0.000 2.906 143 T HA -0.009 4.345 4.350 0.006 0.000 0.329 143 T C 1.442 176.143 174.700 0.001 0.000 1.091 143 T CA 0.212 62.312 62.100 0.000 0.000 1.127 143 T CB 1.162 70.024 68.868 -0.010 0.000 1.035 143 T HN 0.255 nan 8.240 nan 0.000 0.547 144 G N 0.931 109.732 108.800 0.001 0.000 2.394 144 G HA2 -0.137 3.826 3.960 0.006 0.000 0.215 144 G HA3 -0.137 3.826 3.960 0.006 0.000 0.215 144 G C 1.772 176.670 174.900 -0.004 0.000 1.165 144 G CA 0.617 45.717 45.100 -0.000 0.000 0.784 144 G HN 0.962 nan 8.290 nan 0.000 0.535 145 S N -0.407 115.289 115.700 -0.006 0.000 2.489 145 S HA 0.311 4.785 4.470 0.006 0.000 0.228 145 S C 1.999 176.590 174.600 -0.015 0.000 0.995 145 S CA 1.087 59.280 58.200 -0.011 0.000 0.934 145 S CB -0.048 63.145 63.200 -0.011 0.000 0.771 145 S HN 1.495 nan 8.310 nan 0.000 0.522 146 G N 0.980 109.773 108.800 -0.012 0.000 2.195 146 G HA2 -0.192 3.771 3.960 0.006 0.000 0.246 146 G HA3 -0.192 3.771 3.960 0.006 0.000 0.246 146 G C -0.408 174.481 174.900 -0.018 0.000 0.984 146 G CA 0.267 45.360 45.100 -0.012 0.000 0.633 146 G HN 0.550 nan 8.290 nan 0.000 0.525 147 D N -0.287 120.098 120.400 -0.024 0.000 2.442 147 D HA 0.598 5.241 4.640 0.006 0.000 0.254 147 D C 0.870 177.145 176.300 -0.041 0.000 1.069 147 D CA -0.717 53.262 54.000 -0.034 0.000 1.017 147 D CB 0.789 41.569 40.800 -0.034 0.000 1.172 147 D HN 0.217 nan 8.370 nan 0.000 0.561 148 I N 1.272 121.804 120.570 -0.063 0.000 2.505 148 I HA 0.022 4.195 4.170 0.006 0.000 0.287 148 I C 1.246 177.333 176.117 -0.051 0.000 1.104 148 I CA 0.418 61.642 61.300 -0.128 0.000 1.387 148 I CB 0.386 38.220 38.000 -0.278 0.000 1.404 148 I HN 0.282 nan 8.210 nan 0.000 0.528 149 E N 4.114 124.287 120.200 -0.045 0.000 2.290 149 E HA 0.079 4.433 4.350 0.006 0.000 0.199 149 E C 0.424 177.070 176.600 0.075 0.000 0.912 149 E CA 0.084 56.505 56.400 0.035 0.000 0.924 149 E CB 0.423 30.133 29.700 0.017 0.000 0.901 149 E HN 0.615 nan 8.360 nan 0.000 0.487 150 N N -0.063 118.637 118.700 -0.001 0.000 2.479 150 N HA 0.132 4.875 4.740 0.006 0.000 0.261 150 N C -0.553 174.939 175.510 -0.030 0.000 0.979 150 N CA -0.196 52.879 53.050 0.042 0.000 0.930 150 N CB 0.681 39.178 38.487 0.017 0.000 1.172 150 N HN -0.019 nan 8.380 nan 0.000 0.499 151 Y N 2.218 122.515 120.300 -0.006 0.000 2.529 151 Y HA 0.082 4.635 4.550 0.005 0.000 0.290 151 Y C 1.260 177.146 175.900 -0.022 0.000 1.177 151 Y CA 0.440 58.530 58.100 -0.017 0.000 1.305 151 Y CB 0.125 38.574 38.460 -0.019 0.000 1.047 151 Y HN 0.642 nan 8.280 nan 0.000 0.522 152 N N -0.490 118.262 118.700 0.086 0.000 2.398 152 N HA -0.086 4.657 4.740 0.006 0.000 0.188 152 N C -0.232 175.285 175.510 0.012 0.000 1.122 152 N CA 0.094 53.172 53.050 0.046 0.000 0.866 152 N CB 0.286 38.798 38.487 0.042 0.000 0.970 152 N HN 0.067 nan 8.380 nan 0.000 0.462 153 D N 0.307 120.696 120.400 -0.018 0.000 2.473 153 D HA 0.270 4.914 4.640 0.006 0.000 0.226 153 D C 0.608 176.865 176.300 -0.071 0.000 1.089 153 D CA -0.432 53.550 54.000 -0.029 0.000 0.883 153 D CB 1.022 41.805 40.800 -0.028 0.000 1.029 153 D HN 0.099 nan 8.370 nan 0.000 0.517 154 A N 2.921 125.708 122.820 -0.055 0.000 1.978 154 A HA -0.166 4.157 4.320 0.006 0.000 0.220 154 A C 1.988 179.463 177.584 -0.181 0.000 1.170 154 A CA 1.710 53.672 52.037 -0.125 0.000 0.636 154 A CB -0.299 18.657 19.000 -0.073 0.000 0.810 154 A HN 0.568 nan 8.150 nan 0.000 0.448 155 T N 0.284 114.831 114.554 -0.012 0.000 2.701 155 T HA -0.172 4.182 4.350 0.006 0.000 0.263 155 T C 2.136 176.845 174.700 0.015 0.000 1.040 155 T CA 1.652 63.817 62.100 0.109 0.000 1.147 155 T CB -0.347 68.639 68.868 0.196 0.000 0.865 155 T HN 0.868 nan 8.240 nan 0.000 0.426 156 Q N 0.969 120.753 119.800 -0.025 0.000 2.224 156 Q HA -0.028 4.316 4.340 0.006 0.000 0.203 156 Q C 2.038 177.964 176.000 -0.122 0.000 0.970 156 Q CA 1.082 56.855 55.803 -0.051 0.000 0.865 156 Q CB -0.566 28.136 28.738 -0.059 0.000 0.922 156 Q HN 0.305 nan 8.270 nan 0.000 0.445 157 V N 0.662 120.453 119.914 -0.204 0.000 2.759 157 V HA -0.154 3.970 4.120 0.006 0.000 0.256 157 V C 1.935 177.933 176.094 -0.161 0.000 1.080 157 V CA 1.830 63.974 62.300 -0.259 0.000 1.101 157 V CB -0.358 31.253 31.823 -0.353 0.000 0.698 157 V HN 0.286 nan 8.190 nan 0.000 0.477 158 R N -0.517 119.835 120.500 -0.248 0.000 2.225 158 R HA 0.096 4.439 4.340 0.006 0.000 0.194 158 R C 1.407 177.678 176.300 -0.049 0.000 0.957 158 R CA 0.633 56.547 56.100 -0.310 0.000 1.042 158 R CB 0.032 29.736 30.300 -0.993 0.000 1.004 158 R HN 0.418 nan 8.270 nan 0.000 0.509 159 D N -1.361 119.063 120.400 0.041 0.000 2.407 159 D HA 0.130 4.774 4.640 0.006 0.000 0.208 159 D C -0.156 176.187 176.300 0.073 0.000 1.083 159 D CA 0.209 54.282 54.000 0.121 0.000 0.844 159 D CB 0.404 41.311 40.800 0.178 0.000 0.967 159 D HN 0.064 nan 8.370 nan 0.000 0.506 160 c N 1.136 119.751 118.600 0.026 0.000 2.358 160 c HA 0.448 5.022 4.570 0.006 0.000 0.354 160 c C 0.734 174.818 174.090 -0.011 0.000 1.183 160 c CA -1.036 55.296 56.329 0.005 0.000 2.150 160 c CB 1.363 43.858 42.510 -0.025 0.000 2.361 160 c HN 0.079 nan 8.230 nan 0.000 0.535 161 R N 1.466 121.953 120.500 -0.021 0.000 2.458 161 R HA 0.156 4.500 4.340 0.006 0.000 0.303 161 R C -0.403 175.836 176.300 -0.102 0.000 1.013 161 R CA -0.355 55.714 56.100 -0.052 0.000 1.026 161 R CB 0.051 30.320 30.300 -0.051 0.000 0.948 161 R HN 0.519 nan 8.270 nan 0.000 0.417 162 L N 5.183 126.299 121.223 -0.178 0.000 2.515 162 L HA -0.028 4.316 4.340 0.006 0.000 0.281 162 L C 0.465 177.208 176.870 -0.212 0.000 1.131 162 L CA 0.881 55.565 54.840 -0.261 0.000 0.905 162 L CB -0.126 41.621 42.059 -0.520 0.000 1.246 162 L HN 0.930 nan 8.230 nan 0.000 0.463 163 T N 1.551 116.030 114.554 -0.124 0.000 3.882 163 T HA -0.170 4.184 4.350 0.006 0.000 0.366 163 T C 1.108 175.728 174.700 -0.132 0.000 0.760 163 T CA 1.139 63.170 62.100 -0.116 0.000 1.931 163 T CB -2.401 66.380 68.868 -0.145 0.000 1.807 163 T HN 2.429 nan 8.240 nan 0.000 0.790 164 G N -0.989 107.746 108.800 -0.108 0.000 2.179 164 G HA2 -0.192 3.771 3.960 0.006 0.000 0.260 164 G HA3 -0.192 3.771 3.960 0.006 0.000 0.260 164 G C 0.009 174.848 174.900 -0.103 0.000 0.977 164 G CA -0.007 45.036 45.100 -0.094 0.000 0.641 164 G HN 1.001 nan 8.290 nan 0.000 0.533 165 L N 1.495 122.625 121.223 -0.155 0.000 2.360 165 L HA 0.377 4.721 4.340 0.006 0.000 0.276 165 L C 1.433 178.266 176.870 -0.060 0.000 1.121 165 L CA -0.478 54.270 54.840 -0.154 0.000 0.845 165 L CB 0.606 42.418 42.059 -0.412 0.000 1.143 165 L HN 0.182 nan 8.230 nan 0.000 0.452 166 L N 3.548 124.760 121.223 -0.018 0.000 2.700 166 L HA -0.111 4.232 4.340 0.006 0.000 0.276 166 L C 0.278 177.255 176.870 0.179 0.000 1.200 166 L CA 0.297 55.125 54.840 -0.019 0.000 0.951 166 L CB -0.139 41.798 42.059 -0.204 0.000 1.226 166 L HN 0.585 nan 8.230 nan 0.000 0.489 167 D N 4.070 124.592 120.400 0.202 0.000 2.316 167 D HA 0.334 4.978 4.640 0.006 0.000 0.245 167 D C -0.153 176.319 176.300 0.286 0.000 1.171 167 D CA -0.271 53.862 54.000 0.221 0.000 0.856 167 D CB 0.804 41.684 40.800 0.135 0.000 1.090 167 D HN 0.245 nan 8.370 nan 0.000 0.476 168 L N 2.215 123.513 121.223 0.126 0.000 2.439 168 L HA 0.354 4.697 4.340 0.006 0.000 0.269 168 L C 0.624 177.454 176.870 -0.068 0.000 1.179 168 L CA -0.682 54.065 54.840 -0.155 0.000 0.828 168 L CB 0.917 42.800 42.059 -0.292 0.000 1.106 168 L HN 0.458 nan 8.230 nan 0.000 0.467 169 A N 4.589 127.332 122.820 -0.129 0.000 2.807 169 A HA 0.341 4.664 4.320 0.006 0.000 0.307 169 A C 0.839 178.418 177.584 -0.008 0.000 1.532 169 A CA -0.398 51.632 52.037 -0.011 0.000 1.215 169 A CB -0.452 18.554 19.000 0.010 0.000 1.127 169 A HN 0.803 nan 8.150 nan 0.000 0.543 170 L N 1.374 122.618 121.223 0.034 0.000 2.675 170 L HA -0.058 4.285 4.340 0.006 0.000 0.238 170 L C 2.326 179.226 176.870 0.049 0.000 1.155 170 L CA 0.757 55.620 54.840 0.037 0.000 0.881 170 L CB -0.265 41.835 42.059 0.069 0.000 1.008 170 L HN 0.890 nan 8.230 nan 0.000 0.443 171 E N 0.929 121.159 120.200 0.050 0.000 2.318 171 E HA -0.049 4.304 4.350 0.006 0.000 0.193 171 E C 0.318 176.931 176.600 0.022 0.000 0.998 171 E CA 0.060 56.475 56.400 0.025 0.000 0.859 171 E CB 0.190 29.893 29.700 0.005 0.000 0.812 171 E HN 0.371 nan 8.360 nan 0.000 0.492 172 K N 1.675 122.097 120.400 0.037 0.000 2.322 172 K HA 0.034 4.357 4.320 0.006 0.000 0.283 172 K C 0.082 176.721 176.600 0.066 0.000 1.042 172 K CA 0.152 56.475 56.287 0.060 0.000 0.958 172 K CB 1.139 33.696 32.500 0.095 0.000 0.984 172 K HN -0.052 nan 8.250 nan 0.000 0.473 173 D N 1.859 122.299 120.400 0.067 0.000 2.218 173 D HA -0.223 4.420 4.640 0.006 0.000 0.204 173 D C 1.426 177.774 176.300 0.080 0.000 0.976 173 D CA 1.237 55.270 54.000 0.055 0.000 0.853 173 D CB 0.095 40.925 40.800 0.049 0.000 0.939 173 D HN 0.617 nan 8.370 nan 0.000 0.481 174 Y N 0.245 120.562 120.300 0.029 0.000 2.145 174 Y HA -0.171 4.383 4.550 0.006 0.000 0.286 174 Y C 2.029 177.982 175.900 0.088 0.000 1.145 174 Y CA 1.332 59.464 58.100 0.054 0.000 1.148 174 Y CB -0.522 37.979 38.460 0.069 0.000 0.981 174 Y HN -0.089 nan 8.280 nan 0.000 0.507 175 V N 1.101 121.027 119.914 0.020 0.000 2.343 175 V HA -0.303 3.821 4.120 0.006 0.000 0.247 175 V C 2.333 178.388 176.094 -0.066 0.000 1.051 175 V CA 2.334 64.624 62.300 -0.018 0.000 1.036 175 V CB -0.623 31.191 31.823 -0.016 0.000 0.654 175 V HN 0.361 nan 8.190 nan 0.000 0.451 176 R N 0.064 120.533 120.500 -0.052 0.000 2.120 176 R HA -0.112 4.231 4.340 0.006 0.000 0.234 176 R C 2.494 178.731 176.300 -0.105 0.000 1.123 176 R CA 1.605 57.666 56.100 -0.064 0.000 0.975 176 R CB -0.485 29.794 30.300 -0.036 0.000 0.866 176 R HN 0.458 nan 8.270 nan 0.000 0.446 177 S N 0.672 116.295 115.700 -0.128 0.000 2.357 177 S HA -0.043 4.431 4.470 0.006 0.000 0.221 177 S C 1.673 176.153 174.600 -0.200 0.000 1.031 177 S CA 0.871 58.984 58.200 -0.144 0.000 0.982 177 S CB 0.038 63.166 63.200 -0.121 0.000 0.853 177 S HN 0.156 nan 8.310 nan 0.000 0.458 178 K N 1.469 121.695 120.400 -0.291 0.000 2.057 178 K HA 0.064 4.387 4.320 0.006 0.000 0.207 178 K C 1.910 178.352 176.600 -0.263 0.000 1.049 178 K CA 1.028 57.148 56.287 -0.279 0.000 0.931 178 K CB -0.731 31.569 32.500 -0.334 0.000 0.714 178 K HN 0.394 nan 8.250 nan 0.000 0.440 179 I N 0.795 121.226 120.570 -0.232 0.000 2.202 179 I HA -0.226 3.947 4.170 0.006 0.000 0.242 179 I C 2.328 178.285 176.117 -0.268 0.000 1.091 179 I CA 1.107 62.224 61.300 -0.305 0.000 1.368 179 I CB -0.313 37.581 38.000 -0.177 0.000 1.058 179 I HN 0.033 nan 8.210 nan 0.000 0.410 180 A N 0.261 122.947 122.820 -0.222 0.000 1.972 180 A HA -0.265 4.058 4.320 0.006 0.000 0.219 180 A C 2.287 179.733 177.584 -0.229 0.000 1.169 180 A CA 1.919 53.818 52.037 -0.230 0.000 0.635 180 A CB -0.647 18.251 19.000 -0.169 0.000 0.810 180 A HN 0.560 nan 8.150 nan 0.000 0.446 181 E N -1.440 118.649 120.200 -0.186 0.000 2.106 181 E HA -0.250 4.104 4.350 0.006 0.000 0.192 181 E C 1.832 178.371 176.600 -0.101 0.000 0.984 181 E CA 1.518 57.833 56.400 -0.142 0.000 0.806 181 E CB -0.394 29.238 29.700 -0.114 0.000 0.750 181 E HN 0.720 nan 8.360 nan 0.000 0.458 182 Y N 0.786 120.913 120.300 -0.289 0.000 2.220 182 Y HA -0.051 4.502 4.550 0.006 0.000 0.291 182 Y C 2.005 177.792 175.900 -0.189 0.000 1.129 182 Y CA 1.703 59.647 58.100 -0.260 0.000 1.161 182 Y CB -0.242 37.857 38.460 -0.601 0.000 0.997 182 Y HN 0.006 nan 8.280 nan 0.000 0.522 183 M N 0.167 119.431 119.600 -0.559 0.000 2.229 183 M HA -0.182 4.302 4.480 0.006 0.000 0.264 183 M C 1.613 177.731 176.300 -0.303 0.000 1.063 183 M CA 1.270 56.185 55.300 -0.641 0.000 1.114 183 M CB -0.264 31.871 32.600 -0.776 0.000 1.387 183 M HN 0.240 nan 8.290 nan 0.000 0.420 184 N N -0.544 117.982 118.700 -0.289 0.000 2.270 184 N HA -0.163 4.581 4.740 0.006 0.000 0.181 184 N C 1.588 177.028 175.510 -0.118 0.000 1.016 184 N CA 1.098 53.952 53.050 -0.328 0.000 0.870 184 N CB -0.477 37.637 38.487 -0.622 0.000 0.979 184 N HN 0.374 nan 8.380 nan 0.000 0.431 185 H N 1.266 120.232 119.070 -0.174 0.000 2.353 185 H HA 0.059 4.619 4.556 0.006 0.000 0.300 185 H C 2.003 177.304 175.328 -0.046 0.000 1.090 185 H CA 1.305 57.308 56.048 -0.075 0.000 1.327 185 H CB -0.366 29.366 29.762 -0.049 0.000 1.383 185 H HN 0.112 nan 8.280 nan 0.000 0.508 186 L N -0.584 120.552 121.223 -0.145 0.000 2.056 186 L HA -0.114 4.230 4.340 0.006 0.000 0.207 186 L C 2.698 179.547 176.870 -0.036 0.000 1.078 186 L CA 1.128 55.881 54.840 -0.144 0.000 0.749 186 L CB -0.393 41.587 42.059 -0.132 0.000 0.901 186 L HN 0.233 nan 8.230 nan 0.000 0.433 187 I N 0.114 120.698 120.570 0.023 0.000 2.163 187 I HA -0.314 3.859 4.170 0.006 0.000 0.243 187 I C 2.088 178.248 176.117 0.072 0.000 1.085 187 I CA 1.357 62.670 61.300 0.021 0.000 1.347 187 I CB -0.384 37.647 38.000 0.052 0.000 1.044 187 I HN 0.277 nan 8.210 nan 0.000 0.408 188 D N 0.744 121.212 120.400 0.114 0.000 2.178 188 D HA -0.120 4.523 4.640 0.006 0.000 0.201 188 D C 2.182 178.587 176.300 0.176 0.000 0.980 188 D CA 1.191 55.298 54.000 0.177 0.000 0.842 188 D CB -0.145 40.784 40.800 0.215 0.000 0.948 188 D HN 0.365 nan 8.370 nan 0.000 0.472 189 I N -0.513 120.129 120.570 0.119 0.000 2.394 189 I HA -0.081 4.092 4.170 0.006 0.000 0.251 189 I C 1.671 177.876 176.117 0.146 0.000 1.136 189 I CA 1.248 62.616 61.300 0.114 0.000 1.425 189 I CB 0.142 38.163 38.000 0.036 0.000 1.079 189 I HN 0.171 nan 8.210 nan 0.000 0.425 190 G N 0.390 109.256 108.800 0.110 0.000 2.507 190 G HA2 -0.134 3.829 3.960 0.006 0.000 0.205 190 G HA3 -0.134 3.829 3.960 0.006 0.000 0.205 190 G C 0.276 175.134 174.900 -0.071 0.000 0.996 190 G CA -0.059 45.106 45.100 0.109 0.000 0.776 190 G HN 0.181 nan 8.290 nan 0.000 0.532 191 V N -0.608 119.199 119.914 -0.178 0.000 2.811 191 V HA 0.746 4.869 4.120 0.006 0.000 0.302 191 V C 1.254 177.071 176.094 -0.462 0.000 1.063 191 V CA 0.841 62.923 62.300 -0.362 0.000 1.088 191 V CB 1.490 33.046 31.823 -0.445 0.000 0.982 191 V HN 1.239 nan 8.190 nan 0.000 0.485 192 A N 2.750 125.216 122.820 -0.589 0.000 2.267 192 A HA 0.764 5.088 4.320 0.006 0.000 0.213 192 A C 1.131 178.493 177.584 -0.370 0.000 1.192 192 A CA 0.640 52.314 52.037 -0.604 0.000 0.851 192 A CB -0.457 18.246 19.000 -0.494 0.000 0.881 192 A HN 1.992 nan 8.150 nan 0.000 0.494 193 G N -1.955 106.569 108.800 -0.461 0.000 2.342 193 G HA2 0.495 4.458 3.960 0.006 0.000 0.297 193 G HA3 0.495 4.458 3.960 0.006 0.000 0.297 193 G C -1.627 172.940 174.900 -0.554 0.000 1.313 193 G CA -0.680 44.328 45.100 -0.153 0.000 0.830 193 G HN 0.150 nan 8.290 nan 0.000 0.506 194 F N -0.466 119.471 119.950 -0.021 0.000 2.601 194 F HA 0.672 5.202 4.527 0.005 0.000 0.309 194 F C 0.245 175.701 175.800 -0.573 0.000 1.089 194 F CA -0.852 57.029 58.000 -0.198 0.000 0.940 194 F CB 2.651 41.531 39.000 -0.200 0.000 1.273 194 F HN 0.441 nan 8.300 nan 0.000 0.450 195 R N 3.304 123.537 120.500 -0.444 0.000 2.207 195 R HA 0.511 4.854 4.340 0.006 0.000 0.334 195 R C -1.415 174.714 176.300 -0.284 0.000 1.013 195 R CA -0.429 55.174 56.100 -0.829 0.000 0.858 195 R CB 0.513 30.419 30.300 -0.658 0.000 1.094 195 R HN 0.760 nan 8.270 nan 0.000 0.457 196 L N 4.857 125.937 121.223 -0.237 0.000 2.334 196 L HA 0.142 4.485 4.340 0.006 0.000 0.286 196 L C 0.143 177.010 176.870 -0.006 0.000 1.108 196 L CA -0.425 54.365 54.840 -0.083 0.000 0.875 196 L CB 0.540 42.559 42.059 -0.068 0.000 1.246 196 L HN 0.643 nan 8.230 nan 0.000 0.439 197 D N 3.511 123.949 120.400 0.063 0.000 2.443 197 D HA 0.250 4.894 4.640 0.006 0.000 0.239 197 D C 0.908 177.301 176.300 0.156 0.000 1.136 197 D CA 0.563 54.657 54.000 0.157 0.000 0.879 197 D CB 0.928 41.890 40.800 0.271 0.000 1.195 197 D HN 0.704 nan 8.370 nan 0.000 0.443 198 A N 2.793 125.728 122.820 0.192 0.000 2.687 198 A HA -0.236 4.087 4.320 0.006 0.000 0.299 198 A C 1.780 179.468 177.584 0.173 0.000 1.497 198 A CA 1.141 53.329 52.037 0.253 0.000 0.751 198 A CB -2.064 17.128 19.000 0.321 0.000 1.048 198 A HN 0.448 nan 8.150 nan 0.000 0.464 199 S N -0.589 115.131 115.700 0.033 0.000 2.419 199 S HA -0.132 4.341 4.470 0.006 0.000 0.233 199 S C 1.841 176.343 174.600 -0.163 0.000 1.016 199 S CA 1.369 59.522 58.200 -0.078 0.000 0.974 199 S CB -0.124 62.929 63.200 -0.245 0.000 0.786 199 S HN 0.824 nan 8.310 nan 0.000 0.492 200 K N 0.681 120.949 120.400 -0.220 0.000 2.280 200 K HA -0.127 4.196 4.320 0.006 0.000 0.202 200 K C 0.966 177.367 176.600 -0.332 0.000 1.047 200 K CA 1.083 57.201 56.287 -0.281 0.000 0.942 200 K CB -0.118 32.179 32.500 -0.338 0.000 0.739 200 K HN 0.490 nan 8.250 nan 0.000 0.457 201 H N -0.512 118.541 119.070 -0.028 0.000 2.526 201 H HA 0.173 4.732 4.556 0.006 0.000 0.274 201 H C 0.048 175.325 175.328 -0.085 0.000 0.999 201 H CA 0.289 56.299 56.048 -0.063 0.000 1.157 201 H CB 0.138 29.899 29.762 -0.001 0.000 1.407 201 H HN 0.162 nan 8.280 nan 0.000 0.568 202 M N -0.285 119.327 119.600 0.021 0.000 2.464 202 M HA 0.193 4.676 4.480 0.006 0.000 0.308 202 M C -1.003 175.312 176.300 0.025 0.000 1.127 202 M CA -0.864 54.460 55.300 0.040 0.000 0.913 202 M CB 2.298 34.980 32.600 0.137 0.000 1.689 202 M HN -0.021 nan 8.290 nan 0.000 0.445 203 W N 2.580 123.933 121.300 0.088 0.000 2.251 203 W HA 0.188 4.851 4.660 0.005 0.000 0.327 203 W C -1.686 174.820 176.519 -0.022 0.000 1.361 203 W CA -0.871 56.483 57.345 0.016 0.000 1.234 203 W CB -0.172 29.284 29.460 -0.006 0.000 1.212 203 W HN 0.491 nan 8.180 nan 0.000 0.557 204 P HA -0.201 nan 4.420 nan 0.000 0.217 204 P C 1.680 179.001 177.300 0.034 0.000 1.148 204 P CA 2.301 65.320 63.100 -0.135 0.000 0.828 204 P CB 0.095 31.540 31.700 -0.426 0.000 0.783 205 G N -0.516 108.335 108.800 0.085 0.000 2.422 205 G HA2 -0.204 3.760 3.960 0.006 0.000 0.218 205 G HA3 -0.204 3.760 3.960 0.006 0.000 0.218 205 G C 1.234 176.172 174.900 0.063 0.000 1.140 205 G CA 0.623 45.754 45.100 0.051 0.000 0.775 205 G HN 0.172 nan 8.290 nan 0.000 0.545 206 D N 0.609 121.083 120.400 0.124 0.000 2.144 206 D HA -0.030 4.613 4.640 0.006 0.000 0.200 206 D C 2.542 178.885 176.300 0.072 0.000 0.978 206 D CA 0.331 54.393 54.000 0.102 0.000 0.833 206 D CB -0.075 40.826 40.800 0.169 0.000 0.961 206 D HN 0.351 nan 8.370 nan 0.000 0.470 207 I N 0.682 121.308 120.570 0.094 0.000 2.179 207 I HA -0.275 3.898 4.170 0.006 0.000 0.242 207 I C 2.334 178.468 176.117 0.028 0.000 1.088 207 I CA 1.004 62.343 61.300 0.064 0.000 1.357 207 I CB -0.100 37.971 38.000 0.119 0.000 1.051 207 I HN -0.085 nan 8.210 nan 0.000 0.409 208 K N 1.628 122.050 120.400 0.037 0.000 2.063 208 K HA -0.168 4.155 4.320 0.006 0.000 0.208 208 K C 2.084 178.684 176.600 0.001 0.000 1.048 208 K CA 1.748 58.046 56.287 0.018 0.000 0.928 208 K CB -0.364 32.150 32.500 0.023 0.000 0.713 208 K HN 0.274 nan 8.250 nan 0.000 0.442 209 A N 0.501 123.323 122.820 0.003 0.000 1.940 209 A HA -0.136 4.187 4.320 0.006 0.000 0.219 209 A C 2.206 179.776 177.584 -0.024 0.000 1.176 209 A CA 1.814 53.847 52.037 -0.007 0.000 0.631 209 A CB -0.647 18.352 19.000 -0.002 0.000 0.814 209 A HN 0.392 nan 8.150 nan 0.000 0.446 210 I N -0.500 120.049 120.570 -0.034 0.000 2.286 210 I HA -0.183 3.991 4.170 0.006 0.000 0.245 210 I C 2.109 178.173 176.117 -0.089 0.000 1.104 210 I CA 0.828 62.086 61.300 -0.070 0.000 1.397 210 I CB -0.195 37.752 38.000 -0.088 0.000 1.072 210 I HN 0.263 nan 8.210 nan 0.000 0.417 211 L N 0.118 121.298 121.223 -0.072 0.000 2.275 211 L HA -0.178 4.165 4.340 0.006 0.000 0.215 211 L C 1.701 178.542 176.870 -0.048 0.000 1.119 211 L CA 0.806 55.601 54.840 -0.074 0.000 0.790 211 L CB -0.670 41.355 42.059 -0.056 0.000 0.919 211 L HN 0.243 nan 8.230 nan 0.000 0.443 212 D N 0.649 121.030 120.400 -0.033 0.000 2.264 212 D HA -0.109 4.534 4.640 0.006 0.000 0.208 212 D C 1.631 177.924 176.300 -0.012 0.000 0.966 212 D CA 1.071 55.062 54.000 -0.016 0.000 0.864 212 D CB 0.091 40.885 40.800 -0.010 0.000 0.933 212 D HN 0.332 nan 8.370 nan 0.000 0.499 213 K N -0.191 120.192 120.400 -0.029 0.000 2.387 213 K HA 0.115 4.439 4.320 0.006 0.000 0.198 213 K C -0.117 176.467 176.600 -0.026 0.000 1.022 213 K CA -0.371 55.903 56.287 -0.022 0.000 1.128 213 K CB 0.803 33.276 32.500 -0.045 0.000 0.853 213 K HN -0.057 nan 8.250 nan 0.000 0.523 214 L N 1.331 122.534 121.223 -0.034 0.000 2.334 214 L HA 0.201 4.544 4.340 0.006 0.000 0.277 214 L C 0.543 177.461 176.870 0.081 0.000 1.075 214 L CA -0.337 54.474 54.840 -0.048 0.000 0.804 214 L CB 0.550 42.567 42.059 -0.071 0.000 1.174 214 L HN 0.164 nan 8.230 nan 0.000 0.438 215 H N 1.202 120.262 119.070 -0.016 0.000 2.598 215 H HA 0.174 4.733 4.556 0.005 0.000 0.371 215 H C -0.156 175.169 175.328 -0.004 0.000 1.468 215 H CA -0.546 55.499 56.048 -0.004 0.000 1.454 215 H CB 0.659 30.426 29.762 0.008 0.000 1.579 215 H HN 0.585 nan 8.280 nan 0.000 0.611 216 N N -0.206 118.580 118.700 0.143 0.000 2.476 216 N HA 0.183 4.926 4.740 0.006 0.000 0.275 216 N C -0.519 175.023 175.510 0.053 0.000 1.190 216 N CA -0.685 52.402 53.050 0.063 0.000 0.977 216 N CB 0.990 39.502 38.487 0.041 0.000 1.200 216 N HN 0.205 nan 8.380 nan 0.000 0.515 217 L N 1.189 122.395 121.223 -0.029 0.000 2.506 217 L HA -0.030 4.313 4.340 0.006 0.000 0.281 217 L C 0.769 177.720 176.870 0.134 0.000 1.228 217 L CA 0.076 54.855 54.840 -0.102 0.000 0.850 217 L CB -0.112 41.638 42.059 -0.516 0.000 1.110 217 L HN 0.615 nan 8.230 nan 0.000 0.496 218 N N 0.407 119.266 118.700 0.264 0.000 2.315 218 N HA -0.104 4.639 4.740 0.006 0.000 0.270 218 N C 1.086 176.797 175.510 0.335 0.000 1.329 218 N CA 0.323 53.572 53.050 0.331 0.000 0.860 218 N CB 0.616 39.388 38.487 0.474 0.000 1.095 218 N HN 0.615 nan 8.380 nan 0.000 0.487 219 S N 2.373 118.163 115.700 0.150 0.000 2.547 219 S HA -0.073 4.400 4.470 0.006 0.000 0.235 219 S C 1.226 175.813 174.600 -0.022 0.000 0.980 219 S CA 0.305 58.554 58.200 0.083 0.000 0.941 219 S CB -0.059 63.158 63.200 0.027 0.000 0.763 219 S HN 0.616 nan 8.310 nan 0.000 0.532 220 N N 0.214 118.837 118.700 -0.128 0.000 2.354 220 N HA 0.039 4.782 4.740 0.006 0.000 0.179 220 N C 0.703 175.893 175.510 -0.534 0.000 1.021 220 N CA 0.976 53.766 53.050 -0.434 0.000 0.887 220 N CB -0.042 37.958 38.487 -0.811 0.000 0.974 220 N HN 0.616 nan 8.380 nan 0.000 0.437 221 W N -0.531 120.672 121.300 -0.162 0.000 2.873 221 W HA 0.287 4.950 4.660 0.004 0.000 0.282 221 W C -0.221 175.895 176.519 -0.671 0.000 1.118 221 W CA -0.181 56.875 57.345 -0.482 0.000 1.480 221 W CB 0.152 29.147 29.460 -0.775 0.000 0.954 221 W HN -0.180 nan 8.180 nan 0.000 0.591 222 F N 1.660 121.716 119.950 0.176 0.000 2.538 222 F HA 0.479 5.008 4.527 0.003 0.000 0.325 222 F C -1.754 174.076 175.800 0.050 0.000 1.066 222 F CA -2.781 55.279 58.000 0.099 0.000 0.946 222 F CB 0.183 39.236 39.000 0.087 0.000 1.199 222 F HN -0.434 nan 8.300 nan 0.000 0.473 223 P HA 0.137 nan 4.420 nan 0.000 0.269 223 P C -0.742 176.626 177.300 0.113 0.000 1.215 223 P CA -0.300 62.870 63.100 0.117 0.000 0.780 223 P CB 0.554 32.309 31.700 0.091 0.000 0.898 224 A N 1.470 124.332 122.820 0.069 0.000 2.498 224 A HA 0.416 4.740 4.320 0.006 0.000 0.239 224 A C 1.495 179.108 177.584 0.048 0.000 1.068 224 A CA 0.713 52.782 52.037 0.053 0.000 0.766 224 A CB -1.337 17.681 19.000 0.030 0.000 1.003 224 A HN 0.918 nan 8.150 nan 0.000 0.497 225 G N 1.281 110.106 108.800 0.041 0.000 2.176 225 G HA2 -0.217 3.746 3.960 0.006 0.000 0.253 225 G HA3 -0.217 3.746 3.960 0.006 0.000 0.253 225 G C 0.531 175.451 174.900 0.032 0.000 0.979 225 G CA 0.405 45.524 45.100 0.032 0.000 0.641 225 G HN 1.194 nan 8.290 nan 0.000 0.530 226 S N 1.398 117.124 115.700 0.043 0.000 2.533 226 S HA 0.412 4.886 4.470 0.006 0.000 0.282 226 S C 0.531 175.121 174.600 -0.018 0.000 1.304 226 S CA 0.168 58.382 58.200 0.024 0.000 1.063 226 S CB 0.888 64.117 63.200 0.048 0.000 0.881 226 S HN 0.402 nan 8.310 nan 0.000 0.493 227 K N 3.863 124.249 120.400 -0.022 0.000 2.164 227 K HA 0.388 4.712 4.320 0.006 0.000 0.258 227 K C -2.557 174.018 176.600 -0.042 0.000 0.951 227 K CA -2.263 54.008 56.287 -0.027 0.000 0.844 227 K CB 1.136 33.623 32.500 -0.021 0.000 1.099 227 K HN 0.353 nan 8.250 nan 0.000 0.435 228 P HA -0.057 nan 4.420 nan 0.000 0.268 228 P C -0.396 176.965 177.300 0.103 0.000 1.205 228 P CA -0.208 62.889 63.100 -0.006 0.000 0.771 228 P CB 0.280 32.029 31.700 0.083 0.000 0.858 229 F N 4.695 124.637 119.950 -0.013 0.000 2.538 229 F HA 0.192 4.724 4.527 0.007 0.000 0.371 229 F C -0.155 175.713 175.800 0.113 0.000 1.087 229 F CA -0.416 57.608 58.000 0.041 0.000 1.250 229 F CB -0.073 38.997 39.000 0.116 0.000 1.110 229 F HN 0.126 nan 8.300 nan 0.000 0.570 230 I N 8.593 128.938 120.570 -0.375 0.000 2.447 230 I HA 0.184 4.357 4.170 0.006 0.000 0.287 230 I C -1.288 174.558 176.117 -0.451 0.000 1.023 230 I CA -0.730 60.356 61.300 -0.357 0.000 1.083 230 I CB 1.253 39.162 38.000 -0.152 0.000 1.245 230 I HN 0.568 nan 8.210 nan 0.000 0.434 231 Y N 3.525 123.486 120.300 -0.565 0.000 2.338 231 Y HA 0.718 5.271 4.550 0.006 0.000 0.333 231 Y C -0.702 175.117 175.900 -0.134 0.000 0.968 231 Y CA -1.225 56.664 58.100 -0.352 0.000 1.123 231 Y CB 0.945 39.164 38.460 -0.400 0.000 1.165 231 Y HN 0.492 nan 8.280 nan 0.000 0.452 232 Q N 2.419 122.243 119.800 0.039 0.000 2.256 232 Q HA 0.243 4.586 4.340 0.006 0.000 0.257 232 Q C -0.690 175.336 176.000 0.043 0.000 0.936 232 Q CA -0.843 54.952 55.803 -0.014 0.000 0.903 232 Q CB 2.225 30.941 28.738 -0.037 0.000 1.263 232 Q HN 0.731 nan 8.270 nan 0.000 0.440 233 E N 2.865 123.095 120.200 0.049 0.000 1.944 233 E HA 0.152 4.505 4.350 0.006 0.000 0.272 233 E C -1.287 175.365 176.600 0.087 0.000 1.195 233 E CA -0.182 56.317 56.400 0.165 0.000 0.926 233 E CB 0.363 30.179 29.700 0.193 0.000 1.051 233 E HN 0.332 nan 8.360 nan 0.000 0.404 234 V N 7.196 127.178 119.914 0.113 0.000 2.376 234 V HA 0.273 4.396 4.120 0.006 0.000 0.287 234 V C 0.224 176.394 176.094 0.126 0.000 1.015 234 V CA -0.636 61.652 62.300 -0.020 0.000 0.834 234 V CB 1.348 33.055 31.823 -0.194 0.000 1.001 234 V HN 0.604 nan 8.190 nan 0.000 0.428 235 I N 4.372 124.920 120.570 -0.036 0.000 2.278 235 I HA 0.253 4.426 4.170 0.006 0.000 0.296 235 I C -0.284 175.800 176.117 -0.055 0.000 1.121 235 I CA 0.345 61.535 61.300 -0.184 0.000 1.267 235 I CB 0.353 38.073 38.000 -0.467 0.000 1.447 235 I HN 0.582 nan 8.210 nan 0.000 0.509 236 D N 6.930 127.366 120.400 0.060 0.000 2.471 236 D HA 0.440 5.083 4.640 0.006 0.000 0.245 236 D C -0.117 176.236 176.300 0.088 0.000 1.116 236 D CA -0.347 53.689 54.000 0.061 0.000 0.853 236 D CB 1.342 42.190 40.800 0.080 0.000 1.123 236 D HN 0.268 nan 8.370 nan 0.000 0.540 237 L N 2.063 123.322 121.223 0.059 0.000 3.058 237 L HA 0.651 4.995 4.340 0.006 0.000 0.179 237 L C 1.289 178.202 176.870 0.071 0.000 1.400 237 L CA -0.348 54.539 54.840 0.078 0.000 1.241 237 L CB -0.201 41.893 42.059 0.058 0.000 1.515 237 L HN 0.436 nan 8.230 nan 0.000 0.724 238 G N -1.654 107.175 108.800 0.049 0.000 2.591 238 G HA2 0.446 4.409 3.960 0.006 0.000 0.306 238 G HA3 0.446 4.409 3.960 0.006 0.000 0.306 238 G C 0.112 175.029 174.900 0.027 0.000 1.334 238 G CA -0.142 44.983 45.100 0.041 0.000 0.981 238 G HN 0.614 nan 8.290 nan 0.000 0.491 239 G N 0.021 108.835 108.800 0.024 0.000 2.393 239 G HA2 -0.207 3.757 3.960 0.006 0.000 0.299 239 G HA3 -0.207 3.757 3.960 0.006 0.000 0.299 239 G C 0.138 175.051 174.900 0.021 0.000 0.990 239 G CA 1.021 46.132 45.100 0.019 0.000 1.118 239 G HN 0.880 nan 8.290 nan 0.000 0.513 240 E N 0.021 120.236 120.200 0.024 0.000 2.212 240 E HA 0.526 4.879 4.350 0.006 0.000 0.268 240 E C -0.753 175.861 176.600 0.023 0.000 0.902 240 E CA -2.131 54.285 56.400 0.027 0.000 0.779 240 E CB 1.584 31.302 29.700 0.030 0.000 1.172 240 E HN 0.025 nan 8.360 nan 0.000 0.409 241 P HA -0.149 nan 4.420 nan 0.000 0.217 241 P C 0.180 177.484 177.300 0.007 0.000 1.148 241 P CA 1.275 64.383 63.100 0.013 0.000 0.834 241 P CB 0.104 31.809 31.700 0.009 0.000 0.783 242 I N 0.167 120.741 120.570 0.006 0.000 2.315 242 I HA 0.144 4.318 4.170 0.006 0.000 0.291 242 I C 0.576 176.717 176.117 0.040 0.000 1.006 242 I CA -0.623 60.687 61.300 0.016 0.000 1.265 242 I CB 1.075 39.077 38.000 0.003 0.000 1.387 242 I HN -0.239 nan 8.210 nan 0.000 0.475 243 K N 3.917 124.340 120.400 0.039 0.000 2.123 243 K HA 0.318 4.642 4.320 0.006 0.000 0.259 243 K C 0.994 177.632 176.600 0.064 0.000 0.960 243 K CA -0.547 55.756 56.287 0.026 0.000 0.872 243 K CB 1.480 33.965 32.500 -0.024 0.000 1.079 243 K HN 0.631 nan 8.250 nan 0.000 0.440 244 S N 0.059 115.790 115.700 0.052 0.000 2.419 244 S HA -0.199 4.275 4.470 0.006 0.000 0.233 244 S C 1.870 176.382 174.600 -0.146 0.000 1.016 244 S CA 1.357 59.614 58.200 0.096 0.000 0.974 244 S CB -0.481 62.808 63.200 0.148 0.000 0.786 244 S HN 0.691 nan 8.310 nan 0.000 0.492 245 S N 2.127 117.509 115.700 -0.530 0.000 2.442 245 S HA -0.137 4.337 4.470 0.006 0.000 0.236 245 S C 1.089 175.275 174.600 -0.691 0.000 1.007 245 S CA 1.079 58.469 58.200 -1.350 0.000 0.965 245 S CB -0.622 62.106 63.200 -0.787 0.000 0.773 245 S HN 0.419 nan 8.310 nan 0.000 0.504 246 D N 0.426 120.658 120.400 -0.279 0.000 2.378 246 D HA 0.001 4.644 4.640 0.006 0.000 0.222 246 D C 0.341 176.443 176.300 -0.331 0.000 0.980 246 D CA 0.841 54.686 54.000 -0.258 0.000 0.907 246 D CB -0.222 40.410 40.800 -0.279 0.000 0.899 246 D HN 0.647 nan 8.370 nan 0.000 0.527 247 Y N -1.386 118.887 120.300 -0.046 0.000 2.557 247 Y HA 0.155 4.708 4.550 0.005 0.000 0.247 247 Y C 1.344 177.419 175.900 0.292 0.000 1.164 247 Y CA -0.546 57.620 58.100 0.110 0.000 1.218 247 Y CB 0.074 38.603 38.460 0.117 0.000 1.210 247 Y HN -0.179 nan 8.280 nan 0.000 0.529 248 F N 0.128 120.211 119.950 0.222 0.000 2.250 248 F HA -0.084 4.449 4.527 0.010 0.000 0.301 248 F C 2.243 178.204 175.800 0.268 0.000 1.077 248 F CA 1.138 59.267 58.000 0.215 0.000 1.348 248 F CB -1.174 37.901 39.000 0.124 0.000 1.040 248 F HN 0.154 nan 8.300 nan 0.000 0.509 249 G N -0.644 108.383 108.800 0.378 0.000 2.534 249 G HA2 -0.193 3.771 3.960 0.006 0.000 0.217 249 G HA3 -0.193 3.771 3.960 0.006 0.000 0.217 249 G C 1.537 176.577 174.900 0.234 0.000 1.128 249 G CA 0.402 45.675 45.100 0.289 0.000 0.784 249 G HN 0.257 nan 8.290 nan 0.000 0.542 250 N N 0.362 119.193 118.700 0.218 0.000 2.388 250 N HA 0.238 4.981 4.740 0.006 0.000 0.176 250 N C 1.126 176.642 175.510 0.010 0.000 1.062 250 N CA 0.991 54.104 53.050 0.105 0.000 0.895 250 N CB 1.119 39.689 38.487 0.138 0.000 1.018 250 N HN 0.446 nan 8.380 nan 0.000 0.456 251 G N -0.236 108.652 108.800 0.145 0.000 2.356 251 G HA2 0.079 4.043 3.960 0.006 0.000 0.266 251 G HA3 0.079 4.043 3.960 0.006 0.000 0.266 251 G C -1.282 173.822 174.900 0.340 0.000 1.312 251 G CA -0.918 44.207 45.100 0.042 0.000 0.922 251 G HN -0.024 nan 8.290 nan 0.000 0.480 252 R N -0.932 119.714 120.500 0.243 0.000 2.649 252 R HA 0.600 4.943 4.340 0.006 0.000 0.270 252 R C 0.120 176.544 176.300 0.207 0.000 1.105 252 R CA 0.092 56.325 56.100 0.222 0.000 1.193 252 R CB 1.197 31.615 30.300 0.196 0.000 1.120 252 R HN 1.074 nan 8.270 nan 0.000 0.561 253 V N -2.696 117.346 119.914 0.213 0.000 2.962 253 V HA 0.439 4.563 4.120 0.006 0.000 0.313 253 V C -0.037 176.168 176.094 0.186 0.000 1.099 253 V CA -1.103 61.328 62.300 0.218 0.000 0.971 253 V CB 1.866 33.862 31.823 0.288 0.000 1.028 253 V HN 0.912 nan 8.190 nan 0.000 0.430 254 T N -0.257 114.421 114.554 0.207 0.000 2.779 254 T HA 0.416 4.769 4.350 0.006 0.000 0.296 254 T C -0.114 174.642 174.700 0.094 0.000 0.938 254 T CA 0.003 62.215 62.100 0.186 0.000 1.119 254 T CB 0.832 69.846 68.868 0.244 0.000 0.891 254 T HN 0.989 nan 8.240 nan 0.000 0.526 255 E N 2.675 122.812 120.200 -0.105 0.000 1.936 255 E HA 0.297 4.650 4.350 0.006 0.000 0.267 255 E C -0.387 175.975 176.600 -0.397 0.000 1.076 255 E CA -1.108 55.192 56.400 -0.166 0.000 0.870 255 E CB -0.531 29.056 29.700 -0.188 0.000 1.093 255 E HN 0.679 nan 8.360 nan 0.000 0.411 256 F N 2.452 122.317 119.950 -0.142 0.000 2.604 256 F HA 0.047 4.578 4.527 0.007 0.000 0.298 256 F C 1.684 177.404 175.800 -0.133 0.000 1.131 256 F CA 0.694 58.624 58.000 -0.118 0.000 1.457 256 F CB 0.264 39.293 39.000 0.049 0.000 1.095 256 F HN 0.375 nan 8.300 nan 0.000 0.574 257 K N -1.255 119.124 120.400 -0.035 0.000 2.296 257 K HA -0.149 4.174 4.320 0.006 0.000 0.200 257 K C 1.675 178.135 176.600 -0.234 0.000 1.048 257 K CA 0.609 56.874 56.287 -0.035 0.000 0.966 257 K CB -0.256 32.290 32.500 0.077 0.000 0.754 257 K HN 0.247 nan 8.250 nan 0.000 0.466 258 Y N 1.502 121.365 120.300 -0.729 0.000 2.049 258 Y HA -0.231 4.322 4.550 0.005 0.000 0.277 258 Y C 2.394 178.195 175.900 -0.164 0.000 1.143 258 Y CA 2.112 59.789 58.100 -0.705 0.000 1.115 258 Y CB -0.740 37.279 38.460 -0.735 0.000 0.975 258 Y HN 0.035 nan 8.280 nan 0.000 0.487 259 G N -0.759 108.060 108.800 0.032 0.000 2.422 259 G HA2 -0.193 3.771 3.960 0.006 0.000 0.218 259 G HA3 -0.193 3.771 3.960 0.006 0.000 0.218 259 G C 1.742 176.675 174.900 0.055 0.000 1.140 259 G CA 0.833 45.974 45.100 0.068 0.000 0.775 259 G HN 0.626 nan 8.290 nan 0.000 0.545 260 A N 0.609 123.474 122.820 0.075 0.000 1.898 260 A HA 0.051 4.374 4.320 0.006 0.000 0.216 260 A C 2.397 180.044 177.584 0.104 0.000 1.181 260 A CA 1.768 53.868 52.037 0.106 0.000 0.620 260 A CB -0.210 18.875 19.000 0.141 0.000 0.819 260 A HN 0.189 nan 8.150 nan 0.000 0.442 261 K N -0.652 119.840 120.400 0.153 0.000 2.031 261 K HA -0.001 4.322 4.320 0.006 0.000 0.205 261 K C 1.870 178.486 176.600 0.027 0.000 1.049 261 K CA 0.971 57.397 56.287 0.232 0.000 0.939 261 K CB -0.968 31.831 32.500 0.498 0.000 0.717 261 K HN 0.403 nan 8.250 nan 0.000 0.438 262 L N 1.026 122.184 121.223 -0.108 0.000 2.127 262 L HA -0.074 4.269 4.340 0.006 0.000 0.211 262 L C 2.016 178.690 176.870 -0.326 0.000 1.089 262 L CA 2.033 56.602 54.840 -0.452 0.000 0.757 262 L CB -0.998 40.773 42.059 -0.479 0.000 0.899 262 L HN 0.256 nan 8.230 nan 0.000 0.434 263 G N -1.888 106.804 108.800 -0.181 0.000 2.418 263 G HA2 -0.309 3.654 3.960 0.006 0.000 0.217 263 G HA3 -0.309 3.654 3.960 0.006 0.000 0.217 263 G C 1.558 176.277 174.900 -0.302 0.000 1.158 263 G CA 1.271 46.248 45.100 -0.206 0.000 0.771 263 G HN 0.504 nan 8.290 nan 0.000 0.545 264 T N -1.036 113.406 114.554 -0.187 0.000 2.857 264 T HA -0.033 4.320 4.350 0.006 0.000 0.266 264 T C 2.302 176.922 174.700 -0.134 0.000 1.048 264 T CA 1.430 63.446 62.100 -0.141 0.000 1.139 264 T CB -0.326 68.616 68.868 0.123 0.000 0.874 264 T HN 0.002 nan 8.240 nan 0.000 0.455 265 V N 1.236 121.058 119.914 -0.153 0.000 2.270 265 V HA -0.036 4.088 4.120 0.006 0.000 0.245 265 V C 2.692 178.615 176.094 -0.285 0.000 1.043 265 V CA 1.702 63.887 62.300 -0.192 0.000 1.014 265 V CB -0.594 31.041 31.823 -0.312 0.000 0.645 265 V HN 0.448 nan 8.190 nan 0.000 0.447 266 I N -0.563 119.786 120.570 -0.368 0.000 2.394 266 I HA -0.188 3.986 4.170 0.006 0.000 0.251 266 I C 2.546 178.485 176.117 -0.296 0.000 1.136 266 I CA 1.456 62.542 61.300 -0.356 0.000 1.425 266 I CB -0.308 37.472 38.000 -0.367 0.000 1.079 266 I HN 0.144 nan 8.210 nan 0.000 0.425 267 R N 0.890 121.167 120.500 -0.372 0.000 2.276 267 R HA 0.000 4.344 4.340 0.006 0.000 0.203 267 R C 0.186 176.350 176.300 -0.227 0.000 1.017 267 R CA 0.248 56.072 56.100 -0.459 0.000 1.010 267 R CB -0.024 29.615 30.300 -1.102 0.000 0.900 267 R HN 0.213 nan 8.270 nan 0.000 0.469 268 K N -0.430 119.889 120.400 -0.137 0.000 3.125 268 K HA -0.165 4.158 4.320 0.006 0.000 0.268 268 K C -1.155 175.580 176.600 0.224 0.000 1.078 268 K CA 0.427 56.718 56.287 0.005 0.000 0.775 268 K CB -1.061 31.433 32.500 -0.011 0.000 1.253 268 K HN 0.136 nan 8.250 nan 0.000 0.486 269 W N 2.057 123.338 121.300 -0.032 0.000 2.376 269 W HA 0.189 4.853 4.660 0.006 0.000 0.322 269 W C 0.964 177.487 176.519 0.007 0.000 1.160 269 W CA -0.339 56.999 57.345 -0.011 0.000 1.218 269 W CB 0.134 29.592 29.460 -0.005 0.000 1.205 269 W HN 0.455 nan 8.180 nan 0.000 0.559 270 N N 0.073 118.878 118.700 0.174 0.000 2.705 270 N HA -0.202 4.542 4.740 0.006 0.000 0.255 270 N C 0.678 176.252 175.510 0.107 0.000 1.008 270 N CA 1.255 54.363 53.050 0.096 0.000 0.742 270 N CB -1.315 37.224 38.487 0.087 0.000 0.906 270 N HN 1.116 nan 8.380 nan 0.000 0.541 271 G N -2.048 106.809 108.800 0.094 0.000 2.184 271 G HA2 -0.357 3.607 3.960 0.006 0.000 0.264 271 G HA3 -0.357 3.607 3.960 0.006 0.000 0.264 271 G C -0.200 174.757 174.900 0.094 0.000 0.975 271 G CA 0.523 45.677 45.100 0.090 0.000 0.642 271 G HN 0.716 nan 8.290 nan 0.000 0.536 272 E N 0.926 121.185 120.200 0.099 0.000 2.331 272 E HA 0.474 4.827 4.350 0.006 0.000 0.272 272 E C 0.524 177.036 176.600 -0.146 0.000 1.036 272 E CA 0.119 56.559 56.400 0.067 0.000 0.864 272 E CB 1.125 30.916 29.700 0.152 0.000 1.035 272 E HN 0.754 nan 8.360 nan 0.000 0.408 273 K N 1.147 121.310 120.400 -0.394 0.000 2.477 273 K HA 0.383 4.707 4.320 0.006 0.000 0.255 273 K C 0.630 177.035 176.600 -0.326 0.000 0.952 273 K CA -0.839 55.211 56.287 -0.396 0.000 0.826 273 K CB 1.304 33.519 32.500 -0.476 0.000 1.331 273 K HN 0.233 nan 8.250 nan 0.000 0.437 274 M N 1.227 120.667 119.600 -0.267 0.000 2.346 274 M HA -0.159 4.325 4.480 0.006 0.000 0.263 274 M C 1.760 178.059 176.300 -0.002 0.000 1.064 274 M CA 2.035 57.189 55.300 -0.242 0.000 1.083 274 M CB -0.326 32.090 32.600 -0.306 0.000 1.399 274 M HN 0.877 nan 8.290 nan 0.000 0.435 275 S N -0.579 115.134 115.700 0.021 0.000 2.507 275 S HA -0.129 4.344 4.470 0.006 0.000 0.235 275 S C 1.422 176.279 174.600 0.428 0.000 0.988 275 S CA 0.638 59.007 58.200 0.282 0.000 0.944 275 S CB -0.543 62.748 63.200 0.152 0.000 0.762 275 S HN 0.439 nan 8.310 nan 0.000 0.526 276 Y N 1.450 121.850 120.300 0.167 0.000 2.544 276 Y HA 0.376 4.929 4.550 0.005 0.000 0.286 276 Y C 1.653 177.725 175.900 0.287 0.000 1.141 276 Y CA -0.828 57.391 58.100 0.197 0.000 1.299 276 Y CB -0.605 37.994 38.460 0.232 0.000 1.030 276 Y HN 0.317 nan 8.280 nan 0.000 0.543 277 L N -0.225 121.143 121.223 0.242 0.000 2.610 277 L HA -0.069 4.274 4.340 0.006 0.000 0.232 277 L C 2.296 179.038 176.870 -0.213 0.000 1.149 277 L CA 0.456 55.273 54.840 -0.038 0.000 0.872 277 L CB -0.288 41.560 42.059 -0.352 0.000 0.992 277 L HN 0.061 nan 8.230 nan 0.000 0.447 278 K N 1.810 121.935 120.400 -0.459 0.000 2.160 278 K HA -0.189 4.135 4.320 0.006 0.000 0.206 278 K C 1.006 177.290 176.600 -0.526 0.000 1.047 278 K CA 1.702 57.349 56.287 -1.067 0.000 0.930 278 K CB 0.083 32.143 32.500 -0.733 0.000 0.720 278 K HN 0.460 nan 8.250 nan 0.000 0.450 279 N N -0.720 117.888 118.700 -0.153 0.000 2.401 279 N HA -0.070 4.673 4.740 0.006 0.000 0.264 279 N C -0.515 175.035 175.510 0.067 0.000 1.238 279 N CA -0.524 52.486 53.050 -0.067 0.000 0.889 279 N CB -0.631 37.836 38.487 -0.033 0.000 1.196 279 N HN 0.218 nan 8.380 nan 0.000 0.511 280 W N 1.492 122.589 121.300 -0.338 0.000 2.293 280 W HA 0.290 4.953 4.660 0.005 0.000 0.342 280 W C 0.540 176.737 176.519 -0.538 0.000 1.274 280 W CA 2.135 59.041 57.345 -0.731 0.000 1.290 280 W CB 0.446 29.405 29.460 -0.835 0.000 1.176 280 W HN 0.461 nan 8.180 nan 0.000 0.570 281 G N 3.671 111.703 108.800 -1.280 0.000 2.301 281 G HA2 -0.274 3.690 3.960 0.006 0.000 0.194 281 G HA3 -0.274 3.690 3.960 0.006 0.000 0.194 281 G C 0.255 174.701 174.900 -0.756 0.000 1.266 281 G CA 0.050 44.542 45.100 -1.012 0.000 1.210 281 G HN 0.464 nan 8.290 nan 0.000 0.524 282 E N 0.650 120.704 120.200 -0.244 0.000 2.209 282 E HA 0.071 4.424 4.350 0.006 0.000 0.196 282 E C 2.453 178.937 176.600 -0.195 0.000 0.993 282 E CA 1.521 57.860 56.400 -0.103 0.000 0.819 282 E CB -0.442 29.288 29.700 0.050 0.000 0.745 282 E HN 0.791 nan 8.360 nan 0.000 0.477 283 G N -0.541 108.145 108.800 -0.191 0.000 2.535 283 G HA2 -0.203 3.760 3.960 0.006 0.000 0.218 283 G HA3 -0.203 3.760 3.960 0.006 0.000 0.218 283 G C 0.392 175.162 174.900 -0.216 0.000 1.122 283 G CA 0.196 45.209 45.100 -0.146 0.000 0.769 283 G HN 0.256 nan 8.290 nan 0.000 0.549 284 W N -0.392 120.459 121.300 -0.748 0.000 3.239 284 W HA 0.455 5.118 4.660 0.004 0.000 0.368 284 W C 1.524 177.599 176.519 -0.740 0.000 1.154 284 W CA -0.363 56.468 57.345 -0.855 0.000 1.860 284 W CB 0.224 28.860 29.460 -1.373 0.000 1.094 284 W HN 0.268 nan 8.180 nan 0.000 0.643 285 G N -0.505 108.096 108.800 -0.332 0.000 2.131 285 G HA2 -0.269 3.695 3.960 0.006 0.000 0.223 285 G HA3 -0.269 3.695 3.960 0.006 0.000 0.223 285 G C -0.045 174.919 174.900 0.107 0.000 0.990 285 G CA -0.642 44.400 45.100 -0.097 0.000 0.671 285 G HN -0.030 nan 8.290 nan 0.000 0.521 286 F N 0.568 120.478 119.950 -0.066 0.000 2.378 286 F HA 0.602 5.131 4.527 0.004 0.000 0.319 286 F C 1.454 177.317 175.800 0.105 0.000 1.155 286 F CA -1.338 56.639 58.000 -0.038 0.000 1.157 286 F CB 0.473 39.312 39.000 -0.267 0.000 1.252 286 F HN 0.339 nan 8.300 nan 0.000 0.550 287 V N -0.167 119.987 119.914 0.400 0.000 3.237 287 V HA 0.263 4.387 4.120 0.006 0.000 0.305 287 V C -2.456 173.808 176.094 0.285 0.000 1.096 287 V CA -1.806 60.714 62.300 0.366 0.000 1.130 287 V CB -0.461 31.602 31.823 0.401 0.000 1.048 287 V HN 0.532 nan 8.190 nan 0.000 0.484 288 P HA 0.053 nan 4.420 nan 0.000 0.265 288 P C 0.974 178.220 177.300 -0.091 0.000 1.187 288 P CA 0.691 63.800 63.100 0.016 0.000 0.766 288 P CB 0.658 32.287 31.700 -0.118 0.000 0.820 289 S N 2.564 118.185 115.700 -0.132 0.000 2.387 289 S HA -0.205 4.268 4.470 0.006 0.000 0.230 289 S C 1.309 175.685 174.600 -0.374 0.000 1.035 289 S CA 1.983 59.875 58.200 -0.513 0.000 1.014 289 S CB -0.933 62.041 63.200 -0.377 0.000 0.836 289 S HN 0.627 nan 8.310 nan 0.000 0.466 290 D N -0.191 120.059 120.400 -0.251 0.000 2.378 290 D HA -0.045 4.598 4.640 0.006 0.000 0.227 290 D C 1.338 177.495 176.300 -0.239 0.000 1.012 290 D CA 0.432 54.299 54.000 -0.220 0.000 0.905 290 D CB -0.244 40.431 40.800 -0.210 0.000 0.895 290 D HN 0.285 nan 8.370 nan 0.000 0.532 291 R N -0.196 120.132 120.500 -0.286 0.000 2.565 291 R HA 0.491 4.834 4.340 0.006 0.000 0.347 291 R C -0.169 176.060 176.300 -0.119 0.000 1.010 291 R CA -0.204 55.731 56.100 -0.274 0.000 1.126 291 R CB 0.853 30.728 30.300 -0.709 0.000 1.331 291 R HN 0.187 nan 8.270 nan 0.000 0.552 292 A N 1.232 123.967 122.820 -0.142 0.000 2.324 292 A HA 0.590 4.914 4.320 0.006 0.000 0.330 292 A C -0.801 176.745 177.584 -0.063 0.000 1.165 292 A CA -0.506 51.473 52.037 -0.096 0.000 0.813 292 A CB 1.236 20.124 19.000 -0.186 0.000 1.197 292 A HN 0.120 nan 8.150 nan 0.000 0.484 293 L N 4.505 125.718 121.223 -0.017 0.000 2.318 293 L HA 0.597 4.941 4.340 0.006 0.000 0.277 293 L C -0.421 176.402 176.870 -0.078 0.000 1.008 293 L CA -0.355 54.487 54.840 0.003 0.000 0.846 293 L CB 0.773 42.840 42.059 0.013 0.000 1.220 293 L HN 0.704 nan 8.230 nan 0.000 0.423 294 V N 3.046 122.828 119.914 -0.218 0.000 2.975 294 V HA 0.834 4.957 4.120 0.006 0.000 0.318 294 V C -0.674 175.245 176.094 -0.292 0.000 1.077 294 V CA -0.609 61.359 62.300 -0.553 0.000 1.000 294 V CB 1.913 33.101 31.823 -1.058 0.000 1.066 294 V HN 0.687 nan 8.190 nan 0.000 0.452 295 F N -1.002 118.724 119.950 -0.374 0.000 2.744 295 F HA 0.732 5.262 4.527 0.005 0.000 0.311 295 F C 0.002 175.788 175.800 -0.024 0.000 1.144 295 F CA -0.885 57.005 58.000 -0.184 0.000 0.938 295 F CB 0.754 39.663 39.000 -0.151 0.000 1.292 295 F HN 0.242 nan 8.300 nan 0.000 0.444 296 V N 0.078 120.128 119.914 0.227 0.000 2.446 296 V HA 0.042 4.165 4.120 0.006 0.000 0.244 296 V C 0.056 176.344 176.094 0.324 0.000 1.039 296 V CA 2.008 64.437 62.300 0.215 0.000 1.045 296 V CB -0.542 31.352 31.823 0.117 0.000 0.681 296 V HN 0.917 nan 8.190 nan 0.000 0.459 297 D N -0.517 120.137 120.400 0.424 0.000 2.602 297 D HA 0.289 4.932 4.640 0.006 0.000 0.236 297 D C -1.134 175.304 176.300 0.230 0.000 1.209 297 D CA -0.634 53.589 54.000 0.372 0.000 0.831 297 D CB 1.757 42.741 40.800 0.307 0.000 1.478 297 D HN 0.267 nan 8.370 nan 0.000 0.438 298 N N -1.460 117.279 118.700 0.066 0.000 2.629 298 N HA 0.113 4.857 4.740 0.006 0.000 0.279 298 N C 1.147 176.525 175.510 -0.220 0.000 1.344 298 N CA -0.529 52.420 53.050 -0.168 0.000 0.789 298 N CB 0.479 38.691 38.487 -0.459 0.000 1.508 298 N HN 0.605 nan 8.380 nan 0.000 0.516 299 H N -1.021 117.809 119.070 -0.401 0.000 2.489 299 H HA -0.042 4.517 4.556 0.005 0.000 0.295 299 H C -0.289 174.643 175.328 -0.661 0.000 1.082 299 H CA 1.271 56.807 56.048 -0.853 0.000 1.295 299 H CB 0.063 28.908 29.762 -1.528 0.000 1.380 299 H HN 0.522 nan 8.280 nan 0.000 0.548 300 D N 1.445 121.324 120.400 -0.868 0.000 2.232 300 D HA -0.115 4.529 4.640 0.006 0.000 0.220 300 D C 1.818 178.064 176.300 -0.090 0.000 0.982 300 D CA 1.251 54.965 54.000 -0.478 0.000 0.892 300 D CB -0.164 40.426 40.800 -0.350 0.000 1.040 300 D HN 0.545 nan 8.370 nan 0.000 0.463 301 N N 1.243 119.952 118.700 0.015 0.000 2.521 301 N HA -0.147 4.596 4.740 0.006 0.000 0.188 301 N C 1.470 177.060 175.510 0.134 0.000 1.146 301 N CA 0.496 53.623 53.050 0.129 0.000 0.893 301 N CB -0.607 38.019 38.487 0.232 0.000 0.975 301 N HN 0.354 nan 8.380 nan 0.000 0.451 302 Q N 0.823 120.671 119.800 0.080 0.000 2.435 302 Q HA -0.030 4.313 4.340 0.006 0.000 0.207 302 Q C 0.900 177.061 176.000 0.268 0.000 0.956 302 Q CA 0.478 56.374 55.803 0.156 0.000 0.917 302 Q CB -0.028 28.780 28.738 0.116 0.000 0.997 302 Q HN 0.589 nan 8.270 nan 0.000 0.497 303 R N -1.144 119.471 120.500 0.192 0.000 2.659 303 R HA 0.423 4.767 4.340 0.006 0.000 0.418 303 R C 0.603 177.074 176.300 0.284 0.000 1.076 303 R CA 0.128 56.403 56.100 0.292 0.000 1.093 303 R CB 0.366 30.703 30.300 0.062 0.000 1.400 303 R HN 0.206 nan 8.270 nan 0.000 0.583 304 G N 1.079 110.010 108.800 0.219 0.000 2.184 304 G HA2 -0.315 3.648 3.960 0.006 0.000 0.264 304 G HA3 -0.315 3.648 3.960 0.006 0.000 0.264 304 G C 0.587 175.531 174.900 0.073 0.000 0.975 304 G CA 0.553 45.742 45.100 0.147 0.000 0.642 304 G HN 0.591 nan 8.290 nan 0.000 0.536 305 H N 0.657 119.797 119.070 0.116 0.000 2.547 305 H HA 0.320 4.879 4.556 0.005 0.000 0.266 305 H C 1.609 176.955 175.328 0.030 0.000 0.988 305 H CA 1.177 57.290 56.048 0.107 0.000 1.147 305 H CB 0.565 30.468 29.762 0.234 0.000 1.365 305 H HN 0.605 nan 8.280 nan 0.000 0.589 306 G N -0.519 108.347 108.800 0.111 0.000 3.015 306 G HA2 0.533 4.497 3.960 0.006 0.000 0.281 306 G HA3 0.533 4.497 3.960 0.006 0.000 0.281 306 G C -0.831 174.075 174.900 0.009 0.000 1.386 306 G CA -0.182 44.935 45.100 0.028 0.000 0.959 306 G HN 0.257 nan 8.290 nan 0.000 0.522 307 A N -1.776 120.990 122.820 -0.092 0.000 2.425 307 A HA 0.601 4.924 4.320 0.006 0.000 0.242 307 A C 1.410 179.079 177.584 0.141 0.000 1.077 307 A CA 1.440 53.453 52.037 -0.040 0.000 0.781 307 A CB 0.030 18.909 19.000 -0.201 0.000 1.020 307 A HN 2.585 nan 8.150 nan 0.000 0.494 308 G N -0.270 108.606 108.800 0.127 0.000 2.659 308 G HA2 0.329 4.292 3.960 0.006 0.000 0.202 308 G HA3 0.329 4.292 3.960 0.006 0.000 0.202 308 G C 1.611 176.590 174.900 0.132 0.000 1.186 308 G CA 0.848 46.042 45.100 0.156 0.000 0.783 308 G HN 2.967 nan 8.290 nan 0.000 0.521 309 G N 0.141 109.013 108.800 0.120 0.000 2.498 309 G HA2 0.217 4.180 3.960 0.006 0.000 0.251 309 G HA3 0.217 4.180 3.960 0.006 0.000 0.251 309 G C 1.338 176.323 174.900 0.142 0.000 1.170 309 G CA 2.268 47.439 45.100 0.118 0.000 0.944 309 G HN 2.059 nan 8.290 nan 0.000 0.567 310 A N -0.230 122.698 122.820 0.180 0.000 2.119 310 A HA 0.395 4.718 4.320 0.006 0.000 0.216 310 A C 2.589 180.291 177.584 0.196 0.000 1.152 310 A CA 2.597 54.769 52.037 0.224 0.000 0.708 310 A CB -0.584 18.593 19.000 0.295 0.000 0.805 310 A HN 2.158 nan 8.150 nan 0.000 0.460 311 S N -0.292 115.503 115.700 0.158 0.000 2.489 311 S HA 0.098 4.571 4.470 0.006 0.000 0.228 311 S C 0.732 175.261 174.600 -0.119 0.000 0.995 311 S CA -0.184 57.939 58.200 -0.128 0.000 0.934 311 S CB -0.459 62.744 63.200 0.007 0.000 0.771 311 S HN 0.253 nan 8.310 nan 0.000 0.522 312 I N 2.810 123.393 120.570 0.020 0.000 2.752 312 I HA 0.125 4.298 4.170 0.006 0.000 0.289 312 I C 0.278 176.426 176.117 0.052 0.000 1.197 312 I CA -0.084 61.257 61.300 0.067 0.000 1.432 312 I CB -0.297 37.785 38.000 0.136 0.000 1.359 312 I HN 0.333 nan 8.210 nan 0.000 0.571 313 L N 7.000 128.280 121.223 0.094 0.000 2.289 313 L HA 0.423 4.767 4.340 0.006 0.000 0.285 313 L C 0.624 177.639 176.870 0.242 0.000 1.049 313 L CA -0.261 54.671 54.840 0.154 0.000 0.804 313 L CB 1.595 43.766 42.059 0.187 0.000 1.195 313 L HN 0.772 nan 8.230 nan 0.000 0.428 314 T N -1.660 112.902 114.554 0.013 0.000 2.742 314 T HA 0.341 4.694 4.350 0.006 0.000 0.282 314 T C 0.839 175.057 174.700 -0.804 0.000 1.025 314 T CA -0.626 61.242 62.100 -0.386 0.000 1.020 314 T CB 0.780 69.566 68.868 -0.137 0.000 1.317 314 T HN 0.411 nan 8.240 nan 0.000 0.538 315 F N -1.222 118.197 119.950 -0.885 0.000 2.373 315 F HA 0.160 4.690 4.527 0.005 0.000 0.300 315 F C 1.650 177.337 175.800 -0.188 0.000 1.080 315 F CA -0.024 57.641 58.000 -0.559 0.000 1.417 315 F CB -1.039 37.675 39.000 -0.476 0.000 1.070 315 F HN 0.544 nan 8.300 nan 0.000 0.546 316 W N 1.685 122.536 121.300 -0.749 0.000 2.392 316 W HA -0.097 4.567 4.660 0.006 0.000 0.279 316 W C 0.708 177.140 176.519 -0.145 0.000 1.225 316 W CA 0.931 57.996 57.345 -0.467 0.000 1.233 316 W CB -0.172 28.968 29.460 -0.533 0.000 1.122 316 W HN 0.023 nan 8.180 nan 0.000 0.561 317 D N 0.007 120.473 120.400 0.109 0.000 3.133 317 D HA 0.260 4.903 4.640 0.006 0.000 0.288 317 D C 1.394 177.819 176.300 0.208 0.000 1.346 317 D CA 0.220 54.299 54.000 0.131 0.000 0.934 317 D CB 0.353 41.208 40.800 0.092 0.000 1.042 317 D HN 0.023 nan 8.370 nan 0.000 0.506 318 A N 1.425 124.390 122.820 0.242 0.000 1.909 318 A HA -0.330 3.993 4.320 0.006 0.000 0.221 318 A C 2.209 179.977 177.584 0.307 0.000 1.223 318 A CA 1.658 53.903 52.037 0.347 0.000 0.658 318 A CB -0.431 18.655 19.000 0.144 0.000 0.831 318 A HN 0.312 nan 8.150 nan 0.000 0.462 319 R N -0.756 119.851 120.500 0.179 0.000 2.080 319 R HA -0.067 4.276 4.340 0.006 0.000 0.236 319 R C 2.151 178.543 176.300 0.154 0.000 1.137 319 R CA 1.792 57.983 56.100 0.152 0.000 0.943 319 R CB -0.370 29.986 30.300 0.093 0.000 0.846 319 R HN 0.576 nan 8.270 nan 0.000 0.431 320 L N -0.735 120.559 121.223 0.119 0.000 2.156 320 L HA -0.154 4.189 4.340 0.006 0.000 0.208 320 L C 2.246 179.174 176.870 0.096 0.000 1.095 320 L CA 0.766 55.636 54.840 0.051 0.000 0.770 320 L CB -0.501 41.555 42.059 -0.006 0.000 0.914 320 L HN 0.286 nan 8.230 nan 0.000 0.439 321 Y N 1.396 121.740 120.300 0.075 0.000 2.145 321 Y HA -0.283 4.272 4.550 0.007 0.000 0.286 321 Y C 2.583 178.565 175.900 0.136 0.000 1.145 321 Y CA 1.610 59.777 58.100 0.112 0.000 1.148 321 Y CB -0.129 38.455 38.460 0.207 0.000 0.981 321 Y HN -0.021 nan 8.280 nan 0.000 0.507 322 K N -0.583 119.975 120.400 0.263 0.000 2.063 322 K HA -0.229 4.094 4.320 0.006 0.000 0.208 322 K C 2.185 178.771 176.600 -0.022 0.000 1.048 322 K CA 2.006 58.432 56.287 0.232 0.000 0.928 322 K CB -0.248 32.520 32.500 0.446 0.000 0.713 322 K HN 0.396 nan 8.250 nan 0.000 0.442 323 M N -0.059 119.426 119.600 -0.190 0.000 2.099 323 M HA -0.151 4.333 4.480 0.006 0.000 0.262 323 M C 2.448 178.534 176.300 -0.357 0.000 1.067 323 M CA 1.526 56.483 55.300 -0.573 0.000 1.124 323 M CB -0.368 31.995 32.600 -0.396 0.000 1.353 323 M HN 0.214 nan 8.290 nan 0.000 0.410 324 A N -0.012 122.647 122.820 -0.269 0.000 1.883 324 A HA -0.129 4.194 4.320 0.006 0.000 0.217 324 A C 2.196 179.695 177.584 -0.142 0.000 1.186 324 A CA 1.847 53.741 52.037 -0.238 0.000 0.624 324 A CB -1.066 17.811 19.000 -0.205 0.000 0.822 324 A HN 0.315 nan 8.150 nan 0.000 0.444 325 V N -0.139 119.640 119.914 -0.224 0.000 2.515 325 V HA -0.147 3.977 4.120 0.006 0.000 0.250 325 V C 2.757 178.825 176.094 -0.043 0.000 1.058 325 V CA 1.798 63.999 62.300 -0.165 0.000 1.064 325 V CB -1.349 30.300 31.823 -0.290 0.000 0.675 325 V HN 0.633 nan 8.190 nan 0.000 0.461 326 G N -0.849 107.923 108.800 -0.046 0.000 2.402 326 G HA2 -0.300 3.664 3.960 0.006 0.000 0.216 326 G HA3 -0.300 3.664 3.960 0.006 0.000 0.216 326 G C 1.558 176.517 174.900 0.099 0.000 1.162 326 G CA 0.911 46.025 45.100 0.023 0.000 0.777 326 G HN 0.497 nan 8.290 nan 0.000 0.539 327 F N 0.960 120.892 119.950 -0.029 0.000 2.146 327 F HA 0.043 4.575 4.527 0.009 0.000 0.298 327 F C 2.595 178.462 175.800 0.112 0.000 1.096 327 F CA 1.922 59.924 58.000 0.003 0.000 1.275 327 F CB -0.068 38.652 39.000 -0.467 0.000 1.008 327 F HN 0.164 nan 8.300 nan 0.000 0.480 328 M N -0.117 119.584 119.600 0.167 0.000 2.117 328 M HA -0.183 4.301 4.480 0.006 0.000 0.262 328 M C 1.745 178.109 176.300 0.107 0.000 1.065 328 M CA 1.854 57.290 55.300 0.228 0.000 1.114 328 M CB -0.374 32.380 32.600 0.258 0.000 1.361 328 M HN 0.298 nan 8.290 nan 0.000 0.408 329 L N 0.033 121.282 121.223 0.044 0.000 2.291 329 L HA -0.030 4.314 4.340 0.006 0.000 0.214 329 L C 2.612 179.535 176.870 0.089 0.000 1.120 329 L CA 0.738 55.592 54.840 0.024 0.000 0.799 329 L CB -0.679 41.374 42.059 -0.010 0.000 0.925 329 L HN 0.421 nan 8.230 nan 0.000 0.446 330 A N -2.114 120.745 122.820 0.065 0.000 2.030 330 A HA -0.068 4.255 4.320 0.006 0.000 0.215 330 A C 1.145 178.958 177.584 0.381 0.000 1.164 330 A CA 0.215 52.367 52.037 0.191 0.000 0.697 330 A CB -0.342 18.621 19.000 -0.061 0.000 0.827 330 A HN 0.281 nan 8.150 nan 0.000 0.457 331 H N 0.931 120.063 119.070 0.103 0.000 2.646 331 H HA 0.175 4.736 4.556 0.008 0.000 0.325 331 H C -1.747 173.655 175.328 0.124 0.000 1.075 331 H CA -1.366 54.707 56.048 0.043 0.000 1.421 331 H CB 1.488 31.130 29.762 -0.199 0.000 1.461 331 H HN 0.111 nan 8.280 nan 0.000 0.525 332 P HA -0.135 nan 4.420 nan 0.000 0.234 332 P C 0.137 177.511 177.300 0.124 0.000 1.167 332 P CA 0.503 63.623 63.100 0.032 0.000 0.763 332 P CB -0.310 31.373 31.700 -0.028 0.000 0.835 333 Y N 2.154 122.596 120.300 0.238 0.000 2.442 333 Y HA 0.347 4.901 4.550 0.007 0.000 0.330 333 Y C 1.333 177.274 175.900 0.069 0.000 1.129 333 Y CA 1.131 59.345 58.100 0.191 0.000 1.365 333 Y CB -0.154 38.480 38.460 0.290 0.000 1.233 333 Y HN 0.280 nan 8.280 nan 0.000 0.529 334 G N 4.576 112.952 108.800 -0.706 0.000 2.791 334 G HA2 -0.342 3.621 3.960 0.006 0.000 0.256 334 G HA3 -0.342 3.621 3.960 0.006 0.000 0.256 334 G C -1.162 173.636 174.900 -0.170 0.000 1.380 334 G CA -0.128 44.661 45.100 -0.518 0.000 0.904 334 G HN 0.874 nan 8.290 nan 0.000 0.563 335 F N 2.054 121.847 119.950 -0.261 0.000 2.405 335 F HA 0.599 5.128 4.527 0.002 0.000 0.355 335 F C 1.271 176.951 175.800 -0.201 0.000 1.121 335 F CA 0.055 57.930 58.000 -0.209 0.000 1.112 335 F CB 1.257 40.133 39.000 -0.207 0.000 1.126 335 F HN 0.786 nan 8.300 nan 0.000 0.481 336 T N 3.514 117.668 114.554 -0.666 0.000 2.882 336 T HA 0.301 4.654 4.350 0.006 0.000 0.287 336 T C -0.635 173.810 174.700 -0.424 0.000 0.992 336 T CA -0.821 61.013 62.100 -0.443 0.000 1.076 336 T CB 1.574 70.243 68.868 -0.333 0.000 0.961 336 T HN 0.703 nan 8.240 nan 0.000 0.490 337 Q N 2.566 122.257 119.800 -0.182 0.000 2.325 337 Q HA 0.484 4.828 4.340 0.006 0.000 0.270 337 Q C -1.575 174.422 176.000 -0.004 0.000 1.020 337 Q CA -0.775 54.973 55.803 -0.091 0.000 0.785 337 Q CB 1.945 30.646 28.738 -0.061 0.000 1.259 337 Q HN 0.666 nan 8.270 nan 0.000 0.452 338 V N 4.554 124.482 119.914 0.023 0.000 2.567 338 V HA 0.318 4.441 4.120 0.006 0.000 0.289 338 V C 0.198 176.345 176.094 0.088 0.000 1.049 338 V CA -0.577 61.769 62.300 0.077 0.000 0.969 338 V CB 1.416 33.327 31.823 0.147 0.000 0.995 338 V HN 0.860 nan 8.190 nan 0.000 0.471 339 M N 3.965 123.632 119.600 0.112 0.000 2.277 339 M HA 0.506 4.989 4.480 0.006 0.000 0.350 339 M C -0.211 176.112 176.300 0.037 0.000 1.180 339 M CA 0.614 55.969 55.300 0.091 0.000 1.103 339 M CB 1.518 34.200 32.600 0.136 0.000 1.577 339 M HN 0.609 nan 8.290 nan 0.000 0.459 340 S N 2.750 118.436 115.700 -0.022 0.000 2.779 340 S HA 0.805 5.278 4.470 0.006 0.000 0.293 340 S C -1.123 173.519 174.600 0.069 0.000 1.150 340 S CA -0.403 57.791 58.200 -0.011 0.000 1.057 340 S CB 0.451 63.573 63.200 -0.130 0.000 1.021 340 S HN 0.915 nan 8.310 nan 0.000 0.485 341 S N 3.576 119.308 115.700 0.053 0.000 2.851 341 S HA 0.870 5.343 4.470 0.006 0.000 0.317 341 S C -1.137 173.525 174.600 0.103 0.000 1.144 341 S CA -0.806 57.455 58.200 0.100 0.000 0.862 341 S CB 0.735 63.902 63.200 -0.055 0.000 1.259 341 S HN 0.818 nan 8.310 nan 0.000 0.564 342 Y N -0.913 119.445 120.300 0.096 0.000 2.598 342 Y HA 0.785 5.338 4.550 0.006 0.000 0.340 342 Y C -0.174 175.716 175.900 -0.017 0.000 1.038 342 Y CA -1.441 56.598 58.100 -0.102 0.000 1.100 342 Y CB 0.837 39.068 38.460 -0.381 0.000 1.281 342 Y HN 0.667 nan 8.280 nan 0.000 0.488 343 R N 1.292 121.883 120.500 0.152 0.000 2.410 343 R HA 0.411 4.754 4.340 0.006 0.000 0.288 343 R C -1.624 174.997 176.300 0.535 0.000 1.051 343 R CA -0.405 55.836 56.100 0.235 0.000 1.021 343 R CB 0.913 31.230 30.300 0.027 0.000 1.032 343 R HN 0.963 nan 8.270 nan 0.000 0.481 344 W N 3.022 124.541 121.300 0.366 0.000 3.107 344 W HA 0.471 5.134 4.660 0.005 0.000 0.331 344 W C -2.577 174.076 176.519 0.223 0.000 1.204 344 W CA -2.491 55.001 57.345 0.245 0.000 1.184 344 W CB 0.479 30.077 29.460 0.230 0.000 1.421 344 W HN 0.344 nan 8.180 nan 0.000 0.544 345 P HA 0.073 nan 4.420 nan 0.000 0.264 345 P C -0.199 177.007 177.300 -0.156 0.000 1.537 345 P CA 0.111 63.197 63.100 -0.024 0.000 1.189 345 P CB 0.262 31.980 31.700 0.030 0.000 1.687 346 R N 2.950 123.153 120.500 -0.496 0.000 2.446 346 R HA 0.042 4.385 4.340 0.006 0.000 0.325 346 R C 0.547 176.584 176.300 -0.439 0.000 0.997 346 R CA 0.341 56.049 56.100 -0.653 0.000 1.010 346 R CB 0.292 29.901 30.300 -1.153 0.000 0.946 346 R HN 0.466 nan 8.270 nan 0.000 0.422 347 Q N 4.157 123.769 119.800 -0.313 0.000 2.706 347 Q HA 0.156 4.499 4.340 0.006 0.000 0.250 347 Q C -0.953 174.961 176.000 -0.142 0.000 1.120 347 Q CA -0.446 55.266 55.803 -0.152 0.000 0.972 347 Q CB 0.606 29.333 28.738 -0.018 0.000 1.173 347 Q HN 0.365 nan 8.270 nan 0.000 0.522 348 F N 1.778 121.704 119.950 -0.040 0.000 2.541 348 F HA 0.048 4.578 4.527 0.005 0.000 0.378 348 F C 0.925 176.725 175.800 -0.000 0.000 1.068 348 F CA 0.383 58.368 58.000 -0.024 0.000 1.199 348 F CB 0.523 39.483 39.000 -0.067 0.000 1.091 348 F HN 0.264 nan 8.300 nan 0.000 0.555 349 Q N 4.103 124.032 119.800 0.214 0.000 2.490 349 Q HA 0.284 4.627 4.340 0.006 0.000 0.255 349 Q C -0.698 175.374 176.000 0.120 0.000 0.997 349 Q CA -0.508 55.375 55.803 0.135 0.000 0.709 349 Q CB 0.296 29.096 28.738 0.104 0.000 1.255 349 Q HN 0.656 nan 8.270 nan 0.000 0.486 350 N N 2.739 121.495 118.700 0.093 0.000 2.780 350 N HA -0.174 4.569 4.740 0.006 0.000 0.247 350 N C 0.220 175.771 175.510 0.067 0.000 1.076 350 N CA 1.398 54.485 53.050 0.061 0.000 0.688 350 N CB -1.401 37.116 38.487 0.051 0.000 0.957 350 N HN 1.065 nan 8.380 nan 0.000 0.551 351 G N -0.265 108.578 108.800 0.072 0.000 2.176 351 G HA2 -0.329 3.634 3.960 0.006 0.000 0.252 351 G HA3 -0.329 3.634 3.960 0.006 0.000 0.252 351 G C -0.178 174.828 174.900 0.176 0.000 1.024 351 G CA 0.617 45.746 45.100 0.049 0.000 0.755 351 G HN 1.180 nan 8.290 nan 0.000 0.507 352 N N -0.822 118.064 118.700 0.309 0.000 2.503 352 N HA 0.431 5.174 4.740 0.006 0.000 0.287 352 N C -1.352 174.316 175.510 0.263 0.000 1.096 352 N CA -0.783 52.444 53.050 0.295 0.000 0.936 352 N CB 1.783 40.364 38.487 0.156 0.000 1.570 352 N HN -0.046 nan 8.380 nan 0.000 0.504 353 D N 1.920 122.396 120.400 0.127 0.000 2.382 353 D HA 0.018 4.661 4.640 0.006 0.000 0.259 353 D C 1.220 177.564 176.300 0.074 0.000 1.224 353 D CA -0.349 53.550 54.000 -0.169 0.000 0.894 353 D CB 1.311 41.925 40.800 -0.310 0.000 1.127 353 D HN 0.489 nan 8.370 nan 0.000 0.487 354 V N 1.601 121.573 119.914 0.096 0.000 3.623 354 V HA 0.170 4.293 4.120 0.006 0.000 0.271 354 V C 0.636 176.934 176.094 0.340 0.000 1.248 354 V CA 0.322 62.755 62.300 0.221 0.000 1.156 354 V CB -0.349 31.589 31.823 0.192 0.000 0.870 354 V HN 0.336 nan 8.190 nan 0.000 0.453 355 N N 1.676 120.495 118.700 0.198 0.000 2.338 355 N HA 0.101 4.844 4.740 0.006 0.000 0.251 355 N C 0.797 176.284 175.510 -0.038 0.000 1.199 355 N CA 0.699 53.755 53.050 0.011 0.000 0.879 355 N CB 0.427 38.939 38.487 0.041 0.000 1.159 355 N HN 0.765 nan 8.380 nan 0.000 0.514 356 D N -0.463 120.059 120.400 0.204 0.000 2.371 356 D HA -0.126 4.517 4.640 0.006 0.000 0.221 356 D C 1.623 178.158 176.300 0.392 0.000 0.986 356 D CA 0.196 54.342 54.000 0.244 0.000 0.899 356 D CB -0.417 40.637 40.800 0.424 0.000 0.902 356 D HN 0.480 nan 8.370 nan 0.000 0.530 357 W N 0.958 122.524 121.300 0.444 0.000 2.640 357 W HA 0.245 4.909 4.660 0.006 0.000 0.268 357 W C -0.087 176.559 176.519 0.212 0.000 1.263 357 W CA -0.563 57.016 57.345 0.390 0.000 1.344 357 W CB -0.821 28.835 29.460 0.327 0.000 1.093 357 W HN -0.315 nan 8.180 nan 0.000 0.603 358 V N 3.401 122.792 119.914 -0.872 0.000 2.726 358 V HA 0.036 4.160 4.120 0.006 0.000 0.304 358 V C 1.479 177.521 176.094 -0.087 0.000 1.115 358 V CA 1.209 63.009 62.300 -0.833 0.000 1.264 358 V CB -0.538 30.883 31.823 -0.669 0.000 0.867 358 V HN 0.202 nan 8.190 nan 0.000 0.498 359 G N 6.592 115.351 108.800 -0.068 0.000 2.563 359 G HA2 0.502 4.465 3.960 0.006 0.000 0.283 359 G HA3 0.502 4.465 3.960 0.006 0.000 0.283 359 G C -2.343 172.251 174.900 -0.510 0.000 1.309 359 G CA -0.980 44.063 45.100 -0.094 0.000 1.022 359 G HN 0.652 nan 8.290 nan 0.000 0.501 360 P HA 0.211 nan 4.420 nan 0.000 0.272 360 P C -2.666 174.074 177.300 -0.934 0.000 1.240 360 P CA -1.179 60.988 63.100 -1.555 0.000 0.791 360 P CB -0.127 31.002 31.700 -0.952 0.000 0.978 361 P HA 0.010 nan 4.420 nan 0.000 0.261 361 P C -0.322 176.769 177.300 -0.348 0.000 1.173 361 P CA 0.873 63.597 63.100 -0.627 0.000 0.760 361 P CB -0.333 30.872 31.700 -0.825 0.000 0.783 362 N N 0.840 119.426 118.700 -0.190 0.000 2.823 362 N HA 0.331 5.075 4.740 0.006 0.000 0.251 362 N C -1.550 173.949 175.510 -0.018 0.000 1.392 362 N CA -1.040 51.961 53.050 -0.083 0.000 0.864 362 N CB 1.069 39.524 38.487 -0.054 0.000 1.481 362 N HN 0.055 nan 8.380 nan 0.000 0.508 363 N N 0.580 119.288 118.700 0.014 0.000 2.800 363 N HA 0.355 5.098 4.740 0.006 0.000 0.240 363 N C -1.166 174.389 175.510 0.076 0.000 1.096 363 N CA -0.688 52.380 53.050 0.029 0.000 0.877 363 N CB 0.440 38.934 38.487 0.012 0.000 1.138 363 N HN 0.540 nan 8.380 nan 0.000 0.509 364 N N 1.681 120.454 118.700 0.121 0.000 2.758 364 N HA -0.195 4.549 4.740 0.006 0.000 0.248 364 N C 0.952 176.686 175.510 0.374 0.000 1.076 364 N CA 1.414 54.591 53.050 0.211 0.000 0.696 364 N CB -1.179 37.377 38.487 0.114 0.000 0.979 364 N HN 0.960 nan 8.380 nan 0.000 0.550 365 G N -2.691 106.332 108.800 0.372 0.000 2.284 365 G HA2 -0.324 3.640 3.960 0.006 0.000 0.230 365 G HA3 -0.324 3.640 3.960 0.006 0.000 0.230 365 G C -0.005 174.891 174.900 -0.006 0.000 1.021 365 G CA 0.115 45.272 45.100 0.095 0.000 0.619 365 G HN 0.513 nan 8.290 nan 0.000 0.510 366 V N 3.346 123.278 119.914 0.030 0.000 2.427 366 V HA 0.377 4.500 4.120 0.006 0.000 0.268 366 V C 1.323 177.399 176.094 -0.031 0.000 1.046 366 V CA -0.413 61.881 62.300 -0.011 0.000 0.970 366 V CB 0.973 32.800 31.823 0.007 0.000 1.001 366 V HN 0.368 nan 8.190 nan 0.000 0.476 367 I N 5.401 125.936 120.570 -0.059 0.000 2.752 367 I HA 0.017 4.191 4.170 0.006 0.000 0.289 367 I C 0.976 177.095 176.117 0.003 0.000 1.197 367 I CA 0.361 61.634 61.300 -0.045 0.000 1.432 367 I CB 0.156 38.129 38.000 -0.046 0.000 1.359 367 I HN 0.556 nan 8.210 nan 0.000 0.571 368 K N 6.778 127.204 120.400 0.043 0.000 2.298 368 K HA 0.107 4.430 4.320 0.006 0.000 0.280 368 K C 0.209 176.907 176.600 0.162 0.000 1.032 368 K CA -0.506 55.830 56.287 0.081 0.000 0.958 368 K CB 0.686 33.215 32.500 0.049 0.000 0.978 368 K HN 0.528 nan 8.250 nan 0.000 0.472 369 E N 1.704 121.919 120.200 0.025 0.000 2.390 369 E HA 0.042 4.395 4.350 0.006 0.000 0.261 369 E C -0.439 176.058 176.600 -0.171 0.000 1.076 369 E CA -0.420 55.910 56.400 -0.115 0.000 0.905 369 E CB 0.636 30.274 29.700 -0.104 0.000 0.984 369 E HN 0.067 nan 8.360 nan 0.000 0.427 370 V N 3.153 122.739 119.914 -0.546 0.000 2.405 370 V HA 0.101 4.224 4.120 0.006 0.000 0.264 370 V C 0.557 176.460 176.094 -0.319 0.000 1.048 370 V CA -0.137 61.736 62.300 -0.713 0.000 0.966 370 V CB 0.264 31.262 31.823 -1.375 0.000 1.015 370 V HN 0.796 nan 8.190 nan 0.000 0.477 371 T N 4.120 118.590 114.554 -0.140 0.000 2.907 371 T HA 0.685 5.039 4.350 0.006 0.000 0.284 371 T C -0.490 174.175 174.700 -0.058 0.000 1.004 371 T CA -0.785 61.270 62.100 -0.074 0.000 1.063 371 T CB 1.605 70.460 68.868 -0.021 0.000 0.992 371 T HN 0.218 nan 8.240 nan 0.000 0.483 372 I N 3.124 123.667 120.570 -0.044 0.000 2.354 372 I HA 0.357 4.530 4.170 0.006 0.000 0.292 372 I C 0.187 176.298 176.117 -0.009 0.000 0.989 372 I CA -1.089 60.193 61.300 -0.030 0.000 1.188 372 I CB 1.022 39.006 38.000 -0.027 0.000 1.342 372 I HN 0.673 nan 8.210 nan 0.000 0.457 373 N N 8.445 127.144 118.700 -0.001 0.000 2.483 373 N HA 0.263 5.006 4.740 0.006 0.000 0.269 373 N C -1.487 174.029 175.510 0.010 0.000 1.209 373 N CA -1.403 51.651 53.050 0.006 0.000 0.969 373 N CB 0.602 39.095 38.487 0.011 0.000 1.173 373 N HN 0.335 nan 8.380 nan 0.000 0.475 374 P HA -0.145 nan 4.420 nan 0.000 0.218 374 P C 0.236 177.549 177.300 0.021 0.000 1.146 374 P CA 1.318 64.428 63.100 0.016 0.000 0.813 374 P CB 0.149 31.857 31.700 0.013 0.000 0.778 375 D N -1.289 119.122 120.400 0.019 0.000 2.325 375 D HA -0.032 4.612 4.640 0.006 0.000 0.225 375 D C 0.651 176.970 176.300 0.033 0.000 1.096 375 D CA 0.885 54.899 54.000 0.024 0.000 0.844 375 D CB -1.159 39.650 40.800 0.014 0.000 0.925 375 D HN 0.246 nan 8.370 nan 0.000 0.513 376 T N -3.709 110.862 114.554 0.029 0.000 5.888 376 T HA -0.252 4.101 4.350 0.006 0.000 0.275 376 T C 0.411 175.103 174.700 -0.013 0.000 2.123 376 T CA 1.402 63.514 62.100 0.021 0.000 3.523 376 T CB -3.059 65.852 68.868 0.071 0.000 1.240 376 T HN 0.541 nan 8.240 nan 0.000 1.133 377 T N -1.218 113.340 114.554 0.008 0.000 2.881 377 T HA 0.703 5.057 4.350 0.006 0.000 0.278 377 T C 0.817 175.524 174.700 0.012 0.000 0.982 377 T CA -0.385 61.728 62.100 0.023 0.000 0.989 377 T CB 1.510 70.406 68.868 0.047 0.000 1.058 377 T HN 0.575 nan 8.240 nan 0.000 0.529 378 c N 0.510 119.135 118.600 0.041 0.000 2.358 378 c HA 0.898 5.472 4.570 0.006 0.000 0.354 378 c C 1.375 175.510 174.090 0.075 0.000 1.183 378 c CA -0.353 56.004 56.329 0.046 0.000 2.150 378 c CB 0.740 43.300 42.510 0.082 0.000 2.361 378 c HN 1.194 nan 8.230 nan 0.000 0.535 379 G N 0.166 109.011 108.800 0.076 0.000 2.990 379 G HA2 0.455 4.418 3.960 0.006 0.000 0.208 379 G HA3 0.455 4.418 3.960 0.006 0.000 0.208 379 G C -0.076 174.902 174.900 0.128 0.000 1.334 379 G CA -0.231 44.913 45.100 0.073 0.000 1.024 379 G HN 0.715 nan 8.290 nan 0.000 0.574 380 N N 0.057 118.794 118.700 0.061 0.000 2.693 380 N HA -0.155 4.588 4.740 0.006 0.000 0.249 380 N C 0.002 175.404 175.510 -0.180 0.000 1.119 380 N CA 1.391 54.446 53.050 0.009 0.000 0.717 380 N CB -0.578 37.991 38.487 0.135 0.000 1.071 380 N HN 0.616 nan 8.380 nan 0.000 0.555 381 D N -4.045 116.283 120.400 -0.120 0.000 3.090 381 D HA -0.224 4.419 4.640 0.006 0.000 0.215 381 D C -0.547 175.621 176.300 -0.220 0.000 1.140 381 D CA 1.065 54.961 54.000 -0.175 0.000 0.937 381 D CB -1.558 39.115 40.800 -0.212 0.000 1.108 381 D HN 0.568 nan 8.370 nan 0.000 0.420 382 W N 0.331 121.604 121.300 -0.045 0.000 2.335 382 W HA 0.413 5.076 4.660 0.006 0.000 0.306 382 W C 1.642 178.139 176.519 -0.037 0.000 1.216 382 W CA -0.930 56.400 57.345 -0.024 0.000 1.237 382 W CB 0.717 30.109 29.460 -0.113 0.000 1.243 382 W HN -0.256 nan 8.180 nan 0.000 0.493 383 V N 2.469 122.425 119.914 0.070 0.000 2.358 383 V HA -0.277 3.846 4.120 0.006 0.000 0.246 383 V C 1.307 177.424 176.094 0.039 0.000 1.047 383 V CA 0.804 63.043 62.300 -0.101 0.000 1.035 383 V CB -0.915 30.533 31.823 -0.625 0.000 0.658 383 V HN 0.867 nan 8.190 nan 0.000 0.452 384 c N 0.943 119.605 118.600 0.103 0.000 4.056 384 c HA -0.158 4.416 4.570 0.006 0.000 0.302 384 c C 1.652 175.576 174.090 -0.276 0.000 1.356 384 c CA 0.484 56.854 56.329 0.070 0.000 2.074 384 c CB -2.567 39.964 42.510 0.035 0.000 1.328 384 c HN 0.688 nan 8.230 nan 0.000 0.684 385 E N 0.409 120.316 120.200 -0.488 0.000 2.160 385 E HA -0.199 4.154 4.350 0.006 0.000 0.195 385 E C 1.949 178.252 176.600 -0.496 0.000 0.991 385 E CA 1.686 57.413 56.400 -1.121 0.000 0.810 385 E CB -0.165 29.081 29.700 -0.758 0.000 0.742 385 E HN 0.977 nan 8.360 nan 0.000 0.466 386 H N -0.196 118.746 119.070 -0.212 0.000 2.545 386 H HA 0.093 4.652 4.556 0.005 0.000 0.282 386 H C 1.382 176.798 175.328 0.146 0.000 1.020 386 H CA 0.896 56.956 56.048 0.021 0.000 1.243 386 H CB 0.013 29.702 29.762 -0.122 0.000 1.377 386 H HN 0.074 nan 8.280 nan 0.000 0.581 387 R N -0.579 119.652 120.500 -0.447 0.000 2.312 387 R HA 0.052 4.395 4.340 0.006 0.000 0.205 387 R C -0.223 176.211 176.300 0.224 0.000 0.904 387 R CA -0.416 55.537 56.100 -0.246 0.000 1.052 387 R CB 0.262 30.240 30.300 -0.536 0.000 1.014 387 R HN 0.111 nan 8.270 nan 0.000 0.503 388 W N 1.763 123.091 121.300 0.046 0.000 2.308 388 W HA 0.111 4.774 4.660 0.006 0.000 0.324 388 W C 1.519 178.117 176.519 0.131 0.000 1.387 388 W CA -0.909 56.491 57.345 0.091 0.000 1.250 388 W CB 0.014 29.548 29.460 0.124 0.000 1.257 388 W HN 0.076 nan 8.180 nan 0.000 0.554 389 R N 1.740 122.420 120.500 0.300 0.000 2.103 389 R HA -0.289 4.054 4.340 0.006 0.000 0.242 389 R C 1.652 178.073 176.300 0.202 0.000 1.142 389 R CA 2.330 58.557 56.100 0.212 0.000 0.960 389 R CB 0.085 30.456 30.300 0.119 0.000 0.858 389 R HN 0.500 nan 8.270 nan 0.000 0.439 390 Q N -0.023 119.905 119.800 0.214 0.000 2.170 390 Q HA -0.073 4.271 4.340 0.006 0.000 0.203 390 Q C 1.982 178.132 176.000 0.250 0.000 0.976 390 Q CA 1.567 57.484 55.803 0.190 0.000 0.858 390 Q CB -0.002 28.869 28.738 0.221 0.000 0.907 390 Q HN 0.451 nan 8.270 nan 0.000 0.433 391 I N -0.271 120.488 120.570 0.315 0.000 2.339 391 I HA -0.138 4.036 4.170 0.006 0.000 0.245 391 I C 2.506 178.757 176.117 0.224 0.000 1.096 391 I CA 0.530 61.983 61.300 0.255 0.000 1.408 391 I CB -0.210 37.944 38.000 0.257 0.000 1.092 391 I HN 0.154 nan 8.210 nan 0.000 0.423 392 R N 1.457 122.136 120.500 0.298 0.000 2.096 392 R HA -0.181 4.162 4.340 0.006 0.000 0.235 392 R C 1.661 178.048 176.300 0.145 0.000 1.127 392 R CA 1.740 58.024 56.100 0.307 0.000 0.968 392 R CB -0.378 30.181 30.300 0.433 0.000 0.861 392 R HN 0.320 nan 8.270 nan 0.000 0.440 393 N N 0.010 118.804 118.700 0.156 0.000 2.396 393 N HA -0.071 4.672 4.740 0.006 0.000 0.180 393 N C 1.469 177.065 175.510 0.142 0.000 1.028 393 N CA 0.872 54.007 53.050 0.142 0.000 0.893 393 N CB -0.048 38.524 38.487 0.142 0.000 0.967 393 N HN 0.187 nan 8.380 nan 0.000 0.440 394 M N -0.255 119.409 119.600 0.106 0.000 2.388 394 M HA 0.082 4.566 4.480 0.006 0.000 0.265 394 M C 1.801 178.125 176.300 0.040 0.000 1.088 394 M CA 0.355 55.698 55.300 0.071 0.000 1.134 394 M CB -0.552 32.070 32.600 0.036 0.000 1.384 394 M HN -0.124 nan 8.290 nan 0.000 0.447 395 V N 0.404 120.288 119.914 -0.050 0.000 2.343 395 V HA -0.246 3.877 4.120 0.006 0.000 0.247 395 V C 2.300 178.274 176.094 -0.200 0.000 1.051 395 V CA 1.489 63.657 62.300 -0.220 0.000 1.036 395 V CB -0.443 31.047 31.823 -0.555 0.000 0.654 395 V HN 0.343 nan 8.190 nan 0.000 0.451 396 I N -1.085 119.404 120.570 -0.136 0.000 2.315 396 I HA -0.219 3.954 4.170 0.006 0.000 0.248 396 I C 2.254 178.261 176.117 -0.184 0.000 1.117 396 I CA 1.487 62.703 61.300 -0.139 0.000 1.404 396 I CB -0.349 37.613 38.000 -0.064 0.000 1.071 396 I HN 0.328 nan 8.210 nan 0.000 0.419 397 F N 1.830 121.614 119.950 -0.277 0.000 2.095 397 F HA -0.266 4.265 4.527 0.007 0.000 0.298 397 F C 2.714 178.381 175.800 -0.222 0.000 1.104 397 F CA 1.781 59.581 58.000 -0.333 0.000 1.232 397 F CB -0.336 38.609 39.000 -0.092 0.000 0.987 397 F HN -0.157 nan 8.300 nan 0.000 0.475 398 R N 0.227 120.832 120.500 0.175 0.000 2.105 398 R HA -0.190 4.153 4.340 0.006 0.000 0.239 398 R C 1.991 178.242 176.300 -0.082 0.000 1.135 398 R CA 1.743 57.887 56.100 0.073 0.000 0.967 398 R CB -0.371 29.940 30.300 0.019 0.000 0.861 398 R HN 0.307 nan 8.270 nan 0.000 0.442 399 N N -0.072 118.548 118.700 -0.132 0.000 2.120 399 N HA -0.128 4.615 4.740 0.006 0.000 0.188 399 N C 1.734 177.149 175.510 -0.158 0.000 1.024 399 N CA 1.232 54.200 53.050 -0.136 0.000 0.852 399 N CB -0.318 38.084 38.487 -0.142 0.000 1.003 399 N HN 0.037 nan 8.380 nan 0.000 0.424 400 V N 0.899 120.663 119.914 -0.250 0.000 2.427 400 V HA -0.119 4.005 4.120 0.006 0.000 0.248 400 V C 2.034 177.986 176.094 -0.236 0.000 1.051 400 V CA 1.469 63.607 62.300 -0.269 0.000 1.048 400 V CB -0.461 31.089 31.823 -0.455 0.000 0.666 400 V HN 0.311 nan 8.190 nan 0.000 0.456 401 V N -2.062 117.679 119.914 -0.289 0.000 3.596 401 V HA 0.253 4.376 4.120 0.006 0.000 0.289 401 V C 0.605 176.646 176.094 -0.089 0.000 1.336 401 V CA -0.252 61.925 62.300 -0.205 0.000 1.137 401 V CB -0.400 31.248 31.823 -0.293 0.000 0.966 401 V HN 0.451 nan 8.190 nan 0.000 0.428 402 D N 1.774 122.126 120.400 -0.080 0.000 2.586 402 D HA 0.350 4.994 4.640 0.006 0.000 0.234 402 D C 1.504 177.791 176.300 -0.022 0.000 1.132 402 D CA 2.091 56.067 54.000 -0.039 0.000 0.860 402 D CB 0.367 41.142 40.800 -0.041 0.000 1.159 402 D HN 0.654 nan 8.370 nan 0.000 0.490 403 G N 3.064 111.861 108.800 -0.005 0.000 2.217 403 G HA2 -0.255 3.708 3.960 0.006 0.000 0.246 403 G HA3 -0.255 3.708 3.960 0.006 0.000 0.246 403 G C 0.240 175.149 174.900 0.014 0.000 0.990 403 G CA 0.071 45.172 45.100 0.003 0.000 0.627 403 G HN 0.586 nan 8.290 nan 0.000 0.522 404 Q N 1.491 121.302 119.800 0.017 0.000 2.327 404 Q HA 0.418 4.761 4.340 0.006 0.000 0.254 404 Q C -2.029 174.011 176.000 0.066 0.000 0.952 404 Q CA -1.475 54.349 55.803 0.035 0.000 0.884 404 Q CB 1.278 30.031 28.738 0.025 0.000 1.224 404 Q HN 0.408 nan 8.270 nan 0.000 0.422 405 P HA 0.097 nan 4.420 nan 0.000 0.277 405 P C -0.646 176.754 177.300 0.166 0.000 1.240 405 P CA -0.422 62.745 63.100 0.112 0.000 0.798 405 P CB 0.427 32.184 31.700 0.096 0.000 0.979 406 F N 3.142 123.102 119.950 0.017 0.000 2.502 406 F HA 0.275 4.803 4.527 0.001 0.000 0.371 406 F C 0.387 176.255 175.800 0.114 0.000 1.083 406 F CA 0.858 58.873 58.000 0.024 0.000 1.174 406 F CB 0.115 39.027 39.000 -0.147 0.000 1.096 406 F HN 0.431 nan 8.300 nan 0.000 0.545 407 T N 1.657 116.081 114.554 -0.218 0.000 2.696 407 T HA 0.300 4.653 4.350 0.006 0.000 0.291 407 T C -0.166 174.524 174.700 -0.016 0.000 1.095 407 T CA -1.054 61.007 62.100 -0.065 0.000 1.026 407 T CB 1.194 70.105 68.868 0.071 0.000 1.390 407 T HN 0.512 nan 8.240 nan 0.000 0.513 408 N N 0.772 119.553 118.700 0.134 0.000 2.708 408 N HA -0.133 4.610 4.740 0.006 0.000 0.251 408 N C -0.416 175.279 175.510 0.308 0.000 1.017 408 N CA 0.697 53.892 53.050 0.242 0.000 0.742 408 N CB -0.822 37.847 38.487 0.303 0.000 0.943 408 N HN 0.725 nan 8.380 nan 0.000 0.539 409 W N 1.040 122.388 121.300 0.081 0.000 2.190 409 W HA 0.325 4.988 4.660 0.005 0.000 0.330 409 W C -0.458 176.229 176.519 0.280 0.000 1.299 409 W CA -0.179 57.258 57.345 0.154 0.000 1.215 409 W CB 0.304 29.854 29.460 0.151 0.000 1.147 409 W HN 0.209 nan 8.180 nan 0.000 0.563 410 Y N 5.003 124.904 120.300 -0.666 0.000 2.534 410 Y HA 0.417 4.969 4.550 0.005 0.000 0.345 410 Y C -1.693 173.790 175.900 -0.696 0.000 1.031 410 Y CA -0.935 56.915 58.100 -0.417 0.000 1.022 410 Y CB 1.475 39.877 38.460 -0.098 0.000 1.292 410 Y HN 0.523 nan 8.280 nan 0.000 0.459 411 D N 1.994 121.551 120.400 -1.406 0.000 2.717 411 D HA 0.185 4.828 4.640 0.006 0.000 0.223 411 D C -1.056 174.742 176.300 -0.837 0.000 1.240 411 D CA -0.780 52.670 54.000 -0.917 0.000 0.801 411 D CB 0.970 41.677 40.800 -0.156 0.000 1.556 411 D HN 0.473 nan 8.370 nan 0.000 0.462 412 N N 1.424 119.911 118.700 -0.354 0.000 2.322 412 N HA 0.175 4.919 4.740 0.006 0.000 0.194 412 N C 1.406 176.950 175.510 0.057 0.000 1.126 412 N CA 0.408 53.447 53.050 -0.019 0.000 0.845 412 N CB 0.349 38.995 38.487 0.266 0.000 0.976 412 N HN 1.059 nan 8.380 nan 0.000 0.475 413 G N -1.315 107.497 108.800 0.019 0.000 2.176 413 G HA2 -0.325 3.639 3.960 0.006 0.000 0.253 413 G HA3 -0.325 3.639 3.960 0.006 0.000 0.253 413 G C 0.506 175.440 174.900 0.056 0.000 0.979 413 G CA 0.652 45.795 45.100 0.071 0.000 0.641 413 G HN 0.643 nan 8.290 nan 0.000 0.530 414 S N -0.564 115.166 115.700 0.049 0.000 3.252 414 S HA 0.393 4.866 4.470 0.006 0.000 0.175 414 S C 0.946 175.489 174.600 -0.094 0.000 0.799 414 S CA 0.985 59.193 58.200 0.012 0.000 0.985 414 S CB 0.185 63.478 63.200 0.155 0.000 1.036 414 S HN 0.348 nan 8.310 nan 0.000 0.821 415 N N 0.503 119.123 118.700 -0.133 0.000 2.377 415 N HA 0.346 5.090 4.740 0.006 0.000 0.259 415 N C -1.424 173.964 175.510 -0.203 0.000 1.332 415 N CA -0.080 52.849 53.050 -0.202 0.000 0.877 415 N CB 1.302 39.638 38.487 -0.253 0.000 1.299 415 N HN 0.277 nan 8.380 nan 0.000 0.501 416 Q N 1.735 121.459 119.800 -0.127 0.000 2.413 416 Q HA 0.445 4.789 4.340 0.006 0.000 0.258 416 Q C -0.995 174.942 176.000 -0.106 0.000 1.037 416 Q CA -0.667 55.074 55.803 -0.102 0.000 0.764 416 Q CB 2.135 30.951 28.738 0.130 0.000 1.217 416 Q HN 0.151 nan 8.270 nan 0.000 0.490 417 V N -0.972 118.824 119.914 -0.197 0.000 3.102 417 V HA 1.057 5.180 4.120 0.006 0.000 0.312 417 V C -1.395 174.540 176.094 -0.265 0.000 1.135 417 V CA -0.736 61.360 62.300 -0.340 0.000 1.022 417 V CB 2.045 33.567 31.823 -0.501 0.000 1.056 417 V HN 0.683 nan 8.190 nan 0.000 0.436 418 A N 2.533 125.114 122.820 -0.398 0.000 2.604 418 A HA 1.035 5.358 4.320 0.006 0.000 0.295 418 A C -1.192 176.182 177.584 -0.350 0.000 1.067 418 A CA -0.205 51.571 52.037 -0.436 0.000 0.683 418 A CB 1.745 20.483 19.000 -0.437 0.000 1.281 418 A HN 2.417 nan 8.150 nan 0.000 0.407 419 F N -1.182 118.398 119.950 -0.617 0.000 2.719 419 F HA 0.825 5.355 4.527 0.005 0.000 0.309 419 F C -0.058 175.435 175.800 -0.513 0.000 1.138 419 F CA -0.322 57.438 58.000 -0.401 0.000 0.943 419 F CB 0.748 39.639 39.000 -0.182 0.000 1.304 419 F HN 1.098 nan 8.300 nan 0.000 0.445 420 G N 0.525 109.392 108.800 0.112 0.000 2.788 420 G HA2 0.704 4.668 3.960 0.006 0.000 0.293 420 G HA3 0.704 4.668 3.960 0.006 0.000 0.293 420 G C -1.492 173.561 174.900 0.254 0.000 1.305 420 G CA -1.335 43.918 45.100 0.255 0.000 1.005 420 G HN 0.612 nan 8.290 nan 0.000 0.496 421 R N 0.332 120.964 120.500 0.221 0.000 2.415 421 R HA 0.469 4.812 4.340 0.006 0.000 0.292 421 R C 0.803 177.160 176.300 0.096 0.000 1.295 421 R CA 0.071 56.270 56.100 0.165 0.000 1.137 421 R CB 0.445 30.837 30.300 0.153 0.000 1.135 421 R HN 1.282 nan 8.270 nan 0.000 0.560 422 G N 3.622 112.479 108.800 0.094 0.000 2.591 422 G HA2 -0.432 3.532 3.960 0.006 0.000 0.298 422 G HA3 -0.432 3.532 3.960 0.006 0.000 0.298 422 G C 0.240 175.180 174.900 0.066 0.000 1.195 422 G CA 0.719 45.860 45.100 0.068 0.000 0.989 422 G HN 0.645 nan 8.290 nan 0.000 0.551 423 N N 0.426 119.153 118.700 0.045 0.000 2.351 423 N HA 0.250 4.993 4.740 0.006 0.000 0.254 423 N C 1.254 176.787 175.510 0.038 0.000 1.241 423 N CA -0.010 53.065 53.050 0.041 0.000 0.883 423 N CB 0.591 39.100 38.487 0.037 0.000 1.202 423 N HN 0.556 nan 8.380 nan 0.000 0.512 424 R N -0.447 120.063 120.500 0.017 0.000 2.316 424 R HA 0.363 4.706 4.340 0.006 0.000 0.201 424 R C 0.392 176.660 176.300 -0.053 0.000 0.888 424 R CA 0.496 56.588 56.100 -0.013 0.000 1.041 424 R CB 1.127 31.387 30.300 -0.066 0.000 1.115 424 R HN 0.270 nan 8.270 nan 0.000 0.559 425 G N 0.459 109.230 108.800 -0.049 0.000 2.698 425 G HA2 0.527 4.490 3.960 0.006 0.000 0.293 425 G HA3 0.527 4.490 3.960 0.006 0.000 0.293 425 G C -2.043 173.000 174.900 0.239 0.000 1.437 425 G CA -0.399 44.670 45.100 -0.051 0.000 0.852 425 G HN -0.004 nan 8.290 nan 0.000 0.499 426 F N 0.669 120.706 119.950 0.145 0.000 2.596 426 F HA 0.788 5.317 4.527 0.003 0.000 0.311 426 F C -1.075 174.667 175.800 -0.097 0.000 1.116 426 F CA -1.013 56.987 58.000 0.001 0.000 0.957 426 F CB 2.078 41.031 39.000 -0.079 0.000 1.250 426 F HN 0.501 nan 8.300 nan 0.000 0.444 427 I N 5.640 125.622 120.570 -0.979 0.000 2.647 427 I HA 0.739 4.912 4.170 0.006 0.000 0.295 427 I C -1.767 173.626 176.117 -1.206 0.000 1.078 427 I CA -0.758 59.963 61.300 -0.965 0.000 1.048 427 I CB 1.906 39.315 38.000 -0.984 0.000 1.239 427 I HN 0.364 nan 8.210 nan 0.000 0.421 428 V N 7.046 126.345 119.914 -1.024 0.000 2.588 428 V HA 0.529 4.653 4.120 0.006 0.000 0.304 428 V C -0.980 174.621 176.094 -0.823 0.000 1.042 428 V CA -0.500 61.266 62.300 -0.890 0.000 0.877 428 V CB 1.688 32.968 31.823 -0.905 0.000 0.996 428 V HN 0.475 nan 8.190 nan 0.000 0.425 429 F N 2.558 122.230 119.950 -0.463 0.000 2.532 429 F HA 0.589 5.118 4.527 0.004 0.000 0.321 429 F C 0.202 175.749 175.800 -0.422 0.000 1.089 429 F CA -0.638 57.163 58.000 -0.331 0.000 0.926 429 F CB 2.018 40.843 39.000 -0.291 0.000 1.168 429 F HN 0.453 nan 8.300 nan 0.000 0.459 430 N N 1.945 120.576 118.700 -0.115 0.000 2.664 430 N HA 0.172 4.916 4.740 0.006 0.000 0.257 430 N C -0.995 174.428 175.510 -0.144 0.000 1.108 430 N CA -0.225 52.712 53.050 -0.189 0.000 0.822 430 N CB 0.388 38.786 38.487 -0.149 0.000 1.199 430 N HN 0.557 nan 8.380 nan 0.000 0.529 431 N N 1.738 120.319 118.700 -0.198 0.000 2.328 431 N HA 0.181 4.924 4.740 0.006 0.000 0.247 431 N C -1.069 174.268 175.510 -0.288 0.000 1.165 431 N CA -0.180 52.747 53.050 -0.205 0.000 0.873 431 N CB 0.306 38.666 38.487 -0.213 0.000 1.125 431 N HN 0.468 nan 8.380 nan 0.000 0.513 432 D N -0.735 119.404 120.400 -0.435 0.000 2.385 432 D HA 0.187 4.831 4.640 0.006 0.000 0.254 432 D C -0.264 175.669 176.300 -0.612 0.000 1.053 432 D CA -0.225 53.319 54.000 -0.761 0.000 0.992 432 D CB 0.964 40.864 40.800 -1.500 0.000 1.145 432 D HN 0.029 nan 8.370 nan 0.000 0.523 433 D N 0.868 120.953 120.400 -0.525 0.000 2.676 433 D HA 0.172 4.815 4.640 0.006 0.000 0.239 433 D C -0.477 176.006 176.300 0.306 0.000 1.213 433 D CA -0.062 53.942 54.000 0.006 0.000 0.835 433 D CB -0.239 40.681 40.800 0.199 0.000 1.009 433 D HN 0.273 nan 8.370 nan 0.000 0.479 434 W N -1.771 119.566 121.300 0.063 0.000 3.275 434 W HA 0.422 5.086 4.660 0.006 0.000 0.306 434 W C -0.475 176.104 176.519 0.100 0.000 1.259 434 W CA -0.978 56.409 57.345 0.070 0.000 1.194 434 W CB -0.086 29.413 29.460 0.064 0.000 1.375 434 W HN -0.398 nan 8.180 nan 0.000 0.564 435 S N 1.460 117.342 115.700 0.303 0.000 2.560 435 S HA 0.227 4.701 4.470 0.006 0.000 0.276 435 S C -1.002 173.777 174.600 0.298 0.000 1.350 435 S CA 0.065 58.402 58.200 0.227 0.000 1.024 435 S CB 0.085 63.395 63.200 0.183 0.000 0.864 435 S HN 0.474 nan 8.310 nan 0.000 0.536 436 F N 1.967 121.968 119.950 0.085 0.000 2.460 436 F HA 0.521 5.051 4.527 0.006 0.000 0.341 436 F C -0.192 175.640 175.800 0.053 0.000 1.130 436 F CA -0.281 57.765 58.000 0.077 0.000 0.962 436 F CB 1.301 40.312 39.000 0.018 0.000 1.171 436 F HN 0.386 nan 8.300 nan 0.000 0.436 437 S N 7.555 122.954 115.700 -0.502 0.000 2.775 437 S HA 0.791 5.265 4.470 0.006 0.000 0.277 437 S C -1.847 172.438 174.600 -0.525 0.000 1.156 437 S CA -0.394 57.572 58.200 -0.390 0.000 1.081 437 S CB 0.524 63.702 63.200 -0.036 0.000 1.054 437 S HN 0.731 nan 8.310 nan 0.000 0.482 438 L N 3.209 123.989 121.223 -0.738 0.000 2.612 438 L HA 0.548 4.891 4.340 0.006 0.000 0.256 438 L C -0.525 176.203 176.870 -0.238 0.000 0.949 438 L CA -0.067 54.515 54.840 -0.429 0.000 0.867 438 L CB 2.388 44.068 42.059 -0.632 0.000 1.417 438 L HN 0.533 nan 8.230 nan 0.000 0.414 439 T N 3.661 118.241 114.554 0.043 0.000 2.771 439 T HA 0.685 5.038 4.350 0.006 0.000 0.291 439 T C -0.737 173.990 174.700 0.044 0.000 0.954 439 T CA -0.128 62.045 62.100 0.122 0.000 1.045 439 T CB 0.454 69.408 68.868 0.142 0.000 0.917 439 T HN 0.188 nan 8.240 nan 0.000 0.484 440 L N 2.880 124.165 121.223 0.103 0.000 2.323 440 L HA 0.535 4.878 4.340 0.006 0.000 0.265 440 L C -0.043 176.809 176.870 -0.030 0.000 1.012 440 L CA -0.977 53.888 54.840 0.043 0.000 0.820 440 L CB 1.844 43.962 42.059 0.097 0.000 1.334 440 L HN 0.476 nan 8.230 nan 0.000 0.427 441 Q N -0.172 119.591 119.800 -0.061 0.000 2.337 441 Q HA 0.263 4.606 4.340 0.006 0.000 0.255 441 Q C 0.705 176.484 176.000 -0.368 0.000 0.997 441 Q CA 0.491 56.217 55.803 -0.128 0.000 0.925 441 Q CB 0.997 29.719 28.738 -0.027 0.000 1.212 441 Q HN 0.755 nan 8.270 nan 0.000 0.436 442 T N 0.390 114.593 114.554 -0.585 0.000 3.054 442 T HA 0.211 4.564 4.350 0.006 0.000 0.259 442 T C 1.286 175.732 174.700 -0.424 0.000 1.092 442 T CA 0.434 61.857 62.100 -1.128 0.000 1.121 442 T CB -0.165 68.138 68.868 -0.942 0.000 0.912 442 T HN 1.052 nan 8.240 nan 0.000 0.489 443 G N 1.048 109.723 108.800 -0.209 0.000 2.143 443 G HA2 -0.149 3.815 3.960 0.006 0.000 0.248 443 G HA3 -0.149 3.815 3.960 0.006 0.000 0.248 443 G C -0.308 174.561 174.900 -0.052 0.000 0.991 443 G CA 0.207 45.266 45.100 -0.068 0.000 0.689 443 G HN 0.569 nan 8.290 nan 0.000 0.522 444 L N 1.218 122.378 121.223 -0.105 0.000 2.331 444 L HA 0.650 4.994 4.340 0.006 0.000 0.275 444 L C -1.595 175.278 176.870 0.006 0.000 1.022 444 L CA -2.605 52.198 54.840 -0.061 0.000 0.812 444 L CB 1.198 43.135 42.059 -0.202 0.000 1.257 444 L HN -0.094 nan 8.230 nan 0.000 0.435 445 P HA 0.117 nan 4.420 nan 0.000 0.269 445 P C -0.753 176.646 177.300 0.165 0.000 1.209 445 P CA -0.438 62.725 63.100 0.106 0.000 0.776 445 P CB 0.431 32.194 31.700 0.105 0.000 0.876 446 A N 1.994 124.877 122.820 0.104 0.000 2.547 446 A HA 0.474 4.797 4.320 0.006 0.000 0.233 446 A C 0.880 178.549 177.584 0.141 0.000 1.067 446 A CA 1.139 53.244 52.037 0.114 0.000 0.763 446 A CB -1.007 18.029 19.000 0.060 0.000 1.007 446 A HN 0.921 nan 8.150 nan 0.000 0.506 447 G N -0.510 108.386 108.800 0.160 0.000 2.359 447 G HA2 0.428 4.392 3.960 0.006 0.000 0.314 447 G HA3 0.428 4.392 3.960 0.006 0.000 0.314 447 G C -0.679 174.262 174.900 0.067 0.000 1.364 447 G CA -0.277 44.849 45.100 0.043 0.000 0.978 447 G HN 1.058 nan 8.290 nan 0.000 0.615 448 T N 0.998 115.478 114.554 -0.123 0.000 2.771 448 T HA 0.626 4.980 4.350 0.006 0.000 0.291 448 T C -1.029 173.505 174.700 -0.276 0.000 0.954 448 T CA 0.269 62.247 62.100 -0.204 0.000 1.045 448 T CB 0.666 69.385 68.868 -0.248 0.000 0.917 448 T HN 0.395 nan 8.240 nan 0.000 0.484 449 Y N 0.473 120.614 120.300 -0.264 0.000 2.446 449 Y HA 0.417 4.970 4.550 0.004 0.000 0.345 449 Y C 0.290 176.069 175.900 -0.202 0.000 0.984 449 Y CA -1.324 56.661 58.100 -0.192 0.000 1.058 449 Y CB 1.085 39.465 38.460 -0.133 0.000 1.220 449 Y HN 0.598 nan 8.280 nan 0.000 0.455 450 c N 2.127 120.709 118.600 -0.030 0.000 2.415 450 c HA 0.177 4.751 4.570 0.006 0.000 0.369 450 c C 0.337 174.404 174.090 -0.038 0.000 1.279 450 c CA -0.811 55.482 56.329 -0.060 0.000 1.886 450 c CB -0.568 41.898 42.510 -0.073 0.000 2.468 450 c HN 0.781 nan 8.230 nan 0.000 0.553 451 D N 1.911 122.288 120.400 -0.039 0.000 2.382 451 D HA 0.111 4.754 4.640 0.006 0.000 0.259 451 D C 1.073 177.340 176.300 -0.054 0.000 1.224 451 D CA -0.224 53.753 54.000 -0.038 0.000 0.894 451 D CB 0.907 41.678 40.800 -0.048 0.000 1.127 451 D HN 0.465 nan 8.370 nan 0.000 0.487 452 V N 2.665 122.557 119.914 -0.037 0.000 3.510 452 V HA -0.020 4.103 4.120 0.006 0.000 0.270 452 V C 1.492 177.559 176.094 -0.045 0.000 1.201 452 V CA 0.399 62.696 62.300 -0.004 0.000 1.166 452 V CB -0.670 31.213 31.823 0.100 0.000 0.825 452 V HN 0.523 nan 8.190 nan 0.000 0.484 453 I N 2.056 122.536 120.570 -0.151 0.000 2.429 453 I HA -0.013 4.160 4.170 0.006 0.000 0.247 453 I C 2.715 178.714 176.117 -0.198 0.000 1.099 453 I CA 1.886 63.024 61.300 -0.270 0.000 1.422 453 I CB -0.965 36.648 38.000 -0.645 0.000 1.112 453 I HN 0.595 nan 8.210 nan 0.000 0.430 454 S N -0.221 115.378 115.700 -0.167 0.000 2.496 454 S HA 0.261 4.735 4.470 0.006 0.000 0.224 454 S C 1.042 175.604 174.600 -0.063 0.000 0.996 454 S CA 0.445 58.579 58.200 -0.111 0.000 0.927 454 S CB 0.045 63.188 63.200 -0.096 0.000 0.774 454 S HN 0.421 nan 8.310 nan 0.000 0.524 455 G N -0.373 108.396 108.800 -0.051 0.000 2.753 455 G HA2 0.557 4.521 3.960 0.006 0.000 0.303 455 G HA3 0.557 4.521 3.960 0.006 0.000 0.303 455 G C -2.205 172.689 174.900 -0.009 0.000 1.242 455 G CA -0.556 44.529 45.100 -0.025 0.000 0.810 455 G HN 0.190 nan 8.290 nan 0.000 0.515 456 D N -0.508 119.890 120.400 -0.004 0.000 2.552 456 D HA 0.365 5.008 4.640 0.006 0.000 0.239 456 D C -1.021 175.273 176.300 -0.010 0.000 1.139 456 D CA -0.511 53.492 54.000 0.006 0.000 0.914 456 D CB 2.788 43.603 40.800 0.025 0.000 1.461 456 D HN 0.340 nan 8.370 nan 0.000 0.462 457 K N 1.666 122.059 120.400 -0.011 0.000 2.213 457 K HA 0.521 4.845 4.320 0.006 0.000 0.270 457 K C -1.058 175.534 176.600 -0.013 0.000 1.002 457 K CA -0.378 55.893 56.287 -0.026 0.000 0.868 457 K CB 0.528 33.001 32.500 -0.044 0.000 1.093 457 K HN 0.401 nan 8.250 nan 0.000 0.454 458 I N 5.267 125.828 120.570 -0.016 0.000 2.503 458 I HA 0.097 4.271 4.170 0.006 0.000 0.282 458 I C -0.222 175.887 176.117 -0.014 0.000 1.059 458 I CA -0.887 60.408 61.300 -0.008 0.000 1.081 458 I CB 1.490 39.490 38.000 -0.001 0.000 1.210 458 I HN 0.845 nan 8.210 nan 0.000 0.450 459 N N 3.822 122.513 118.700 -0.014 0.000 2.714 459 N HA -0.219 4.524 4.740 0.006 0.000 0.253 459 N C 0.595 176.091 175.510 -0.024 0.000 1.024 459 N CA 0.817 53.857 53.050 -0.016 0.000 0.726 459 N CB -1.600 36.881 38.487 -0.010 0.000 0.908 459 N HN 1.234 nan 8.380 nan 0.000 0.542 460 G N -0.935 107.844 108.800 -0.034 0.000 2.176 460 G HA2 -0.313 3.650 3.960 0.006 0.000 0.252 460 G HA3 -0.313 3.650 3.960 0.006 0.000 0.252 460 G C -0.345 174.531 174.900 -0.040 0.000 1.024 460 G CA 0.433 45.507 45.100 -0.043 0.000 0.755 460 G HN 0.811 nan 8.290 nan 0.000 0.507 461 N N -1.059 117.619 118.700 -0.036 0.000 2.336 461 N HA 0.501 5.245 4.740 0.006 0.000 0.290 461 N C -0.415 175.074 175.510 -0.034 0.000 1.058 461 N CA -0.228 52.803 53.050 -0.031 0.000 0.865 461 N CB 1.524 39.999 38.487 -0.019 0.000 1.581 461 N HN 0.185 nan 8.380 nan 0.000 0.480 462 c N 0.753 119.329 118.600 -0.039 0.000 2.388 462 c HA 0.424 4.998 4.570 0.006 0.000 0.362 462 c C 1.954 176.029 174.090 -0.026 0.000 1.266 462 c CA -0.542 55.763 56.329 -0.040 0.000 2.028 462 c CB 0.311 42.787 42.510 -0.058 0.000 2.440 462 c HN 0.820 nan 8.230 nan 0.000 0.547 463 T N -0.736 113.806 114.554 -0.020 0.000 3.107 463 T HA 0.339 4.693 4.350 0.006 0.000 0.249 463 T C 0.799 175.489 174.700 -0.016 0.000 1.096 463 T CA 0.508 62.600 62.100 -0.013 0.000 1.012 463 T CB 0.152 69.016 68.868 -0.005 0.000 0.977 463 T HN 0.863 nan 8.240 nan 0.000 0.527 464 G N 0.863 109.649 108.800 -0.024 0.000 3.259 464 G HA2 0.658 4.621 3.960 0.006 0.000 0.178 464 G HA3 0.658 4.621 3.960 0.006 0.000 0.178 464 G C -0.712 174.171 174.900 -0.028 0.000 1.129 464 G CA -1.170 43.914 45.100 -0.027 0.000 0.816 464 G HN 0.389 nan 8.290 nan 0.000 0.634 465 I N 0.733 121.283 120.570 -0.033 0.000 2.779 465 I HA 0.234 4.407 4.170 0.006 0.000 0.285 465 I C -0.156 175.929 176.117 -0.053 0.000 1.134 465 I CA 0.297 61.581 61.300 -0.028 0.000 1.398 465 I CB 0.996 38.983 38.000 -0.022 0.000 1.404 465 I HN 0.187 nan 8.210 nan 0.000 0.587 466 K N 5.691 126.048 120.400 -0.072 0.000 2.345 466 K HA 0.574 4.897 4.320 0.006 0.000 0.255 466 K C -1.220 175.213 176.600 -0.280 0.000 0.934 466 K CA -0.644 55.525 56.287 -0.196 0.000 0.801 466 K CB 2.191 34.531 32.500 -0.266 0.000 1.137 466 K HN 0.297 nan 8.250 nan 0.000 0.424 467 I N 3.255 123.641 120.570 -0.307 0.000 2.412 467 I HA 0.275 4.449 4.170 0.006 0.000 0.296 467 I C -0.677 175.214 176.117 -0.378 0.000 0.987 467 I CA -0.840 60.289 61.300 -0.285 0.000 1.180 467 I CB 1.018 38.894 38.000 -0.208 0.000 1.340 467 I HN 0.558 nan 8.210 nan 0.000 0.455 468 Y N 4.663 124.910 120.300 -0.089 0.000 2.369 468 Y HA 0.424 4.978 4.550 0.006 0.000 0.337 468 Y C 0.224 176.087 175.900 -0.062 0.000 0.961 468 Y CA -0.864 57.216 58.100 -0.033 0.000 1.186 468 Y CB 1.527 39.960 38.460 -0.045 0.000 1.139 468 Y HN 0.170 nan 8.280 nan 0.000 0.494 469 V N 3.579 123.562 119.914 0.115 0.000 2.407 469 V HA 0.281 4.404 4.120 0.006 0.000 0.278 469 V C 0.295 176.429 176.094 0.067 0.000 1.037 469 V CA -0.642 61.682 62.300 0.041 0.000 0.900 469 V CB 1.130 32.971 31.823 0.029 0.000 0.983 469 V HN 0.848 nan 8.190 nan 0.000 0.459 470 S N 2.590 118.303 115.700 0.022 0.000 2.633 470 S HA 0.073 4.546 4.470 0.006 0.000 0.257 470 S C 1.060 175.672 174.600 0.020 0.000 1.265 470 S CA -0.495 57.716 58.200 0.019 0.000 0.980 470 S CB 0.338 63.536 63.200 -0.003 0.000 1.017 470 S HN 0.829 nan 8.310 nan 0.000 0.577 471 D N 1.202 121.610 120.400 0.013 0.000 2.269 471 D HA -0.069 4.574 4.640 0.006 0.000 0.208 471 D C 0.647 176.951 176.300 0.007 0.000 0.963 471 D CA 0.838 54.846 54.000 0.013 0.000 0.864 471 D CB -0.223 40.582 40.800 0.008 0.000 0.936 471 D HN 0.576 nan 8.370 nan 0.000 0.505 472 D N -1.031 119.368 120.400 -0.000 0.000 2.491 472 D HA 0.168 4.812 4.640 0.006 0.000 0.228 472 D C 1.379 177.667 176.300 -0.019 0.000 1.183 472 D CA -0.053 53.944 54.000 -0.005 0.000 0.827 472 D CB -0.177 40.621 40.800 -0.004 0.000 0.989 472 D HN 0.090 nan 8.370 nan 0.000 0.494 473 G N 0.613 109.398 108.800 -0.025 0.000 2.186 473 G HA2 -0.370 3.593 3.960 0.006 0.000 0.266 473 G HA3 -0.370 3.593 3.960 0.006 0.000 0.266 473 G C 0.206 175.044 174.900 -0.103 0.000 0.982 473 G CA 0.519 45.581 45.100 -0.063 0.000 0.670 473 G HN 0.483 nan 8.290 nan 0.000 0.533 474 K N 0.365 120.725 120.400 -0.067 0.000 2.174 474 K HA 0.715 5.038 4.320 0.006 0.000 0.275 474 K C 0.236 176.792 176.600 -0.073 0.000 1.015 474 K CA 0.271 56.519 56.287 -0.066 0.000 0.933 474 K CB 1.590 34.072 32.500 -0.030 0.000 1.025 474 K HN 0.610 nan 8.250 nan 0.000 0.463 475 A N 1.908 124.676 122.820 -0.087 0.000 2.572 475 A HA 0.353 4.676 4.320 0.006 0.000 0.295 475 A C -1.843 175.603 177.584 -0.229 0.000 1.072 475 A CA -0.695 51.227 52.037 -0.192 0.000 0.691 475 A CB 1.042 19.823 19.000 -0.365 0.000 1.291 475 A HN 0.818 nan 8.150 nan 0.000 0.404 476 H N 0.154 119.001 119.070 -0.372 0.000 2.489 476 H HA 0.698 5.257 4.556 0.006 0.000 0.322 476 H C -1.589 173.460 175.328 -0.464 0.000 1.091 476 H CA -0.195 55.694 56.048 -0.265 0.000 1.291 476 H CB 0.480 30.158 29.762 -0.141 0.000 1.436 476 H HN 0.412 nan 8.280 nan 0.000 0.480 477 F N 2.176 121.879 119.950 -0.410 0.000 2.507 477 F HA 0.423 4.953 4.527 0.005 0.000 0.325 477 F C -0.112 175.576 175.800 -0.187 0.000 1.116 477 F CA -0.669 57.249 58.000 -0.137 0.000 0.930 477 F CB 2.114 41.178 39.000 0.108 0.000 1.146 477 F HN 0.391 nan 8.300 nan 0.000 0.447 478 S N 4.274 120.060 115.700 0.143 0.000 2.707 478 S HA 0.677 5.150 4.470 0.006 0.000 0.312 478 S C -0.735 173.980 174.600 0.192 0.000 1.116 478 S CA -0.458 57.827 58.200 0.141 0.000 1.078 478 S CB 0.572 63.841 63.200 0.115 0.000 0.997 478 S HN 0.418 nan 8.310 nan 0.000 0.477 479 I N 2.297 123.021 120.570 0.256 0.000 2.439 479 I HA 0.321 4.495 4.170 0.006 0.000 0.283 479 I C 0.209 176.415 176.117 0.148 0.000 1.023 479 I CA -0.447 60.952 61.300 0.166 0.000 1.100 479 I CB 1.934 39.999 38.000 0.107 0.000 1.238 479 I HN 0.481 nan 8.210 nan 0.000 0.445 480 S N 4.373 120.133 115.700 0.099 0.000 2.580 480 S HA 0.104 4.577 4.470 0.006 0.000 0.274 480 S C 1.358 175.995 174.600 0.062 0.000 1.329 480 S CA -0.597 57.655 58.200 0.087 0.000 1.036 480 S CB 0.554 63.796 63.200 0.070 0.000 0.919 480 S HN 0.763 nan 8.310 nan 0.000 0.515 481 N N 2.882 121.616 118.700 0.057 0.000 2.571 481 N HA -0.025 4.719 4.740 0.006 0.000 0.189 481 N C 0.707 176.234 175.510 0.028 0.000 1.154 481 N CA 0.299 53.361 53.050 0.020 0.000 0.907 481 N CB -0.052 38.440 38.487 0.008 0.000 0.977 481 N HN 0.346 nan 8.380 nan 0.000 0.449 482 S N -0.370 115.354 115.700 0.040 0.000 2.540 482 S HA 0.345 4.818 4.470 0.006 0.000 0.218 482 S C 0.732 175.350 174.600 0.031 0.000 0.977 482 S CA -0.464 57.758 58.200 0.036 0.000 0.918 482 S CB 0.178 63.402 63.200 0.040 0.000 0.806 482 S HN 0.603 nan 8.310 nan 0.000 0.496 483 A N 1.461 124.300 122.820 0.031 0.000 2.483 483 A HA 0.214 4.537 4.320 0.006 0.000 0.238 483 A C 1.318 178.915 177.584 0.022 0.000 1.070 483 A CA -0.060 51.991 52.037 0.023 0.000 0.770 483 A CB 0.116 19.129 19.000 0.022 0.000 1.008 483 A HN 0.332 nan 8.150 nan 0.000 0.497 484 E N 1.155 121.360 120.200 0.008 0.000 2.049 484 E HA -0.169 4.185 4.350 0.006 0.000 0.198 484 E C -0.257 176.360 176.600 0.028 0.000 1.007 484 E CA 2.117 58.521 56.400 0.006 0.000 0.809 484 E CB 0.088 29.778 29.700 -0.017 0.000 0.749 484 E HN 0.668 nan 8.360 nan 0.000 0.450 485 D N 0.313 120.719 120.400 0.011 0.000 2.454 485 D HA 0.137 4.780 4.640 0.006 0.000 0.247 485 D C -2.247 174.087 176.300 0.057 0.000 1.129 485 D CA -1.482 52.548 54.000 0.050 0.000 0.877 485 D CB 1.579 42.305 40.800 -0.122 0.000 1.082 485 D HN 0.162 nan 8.370 nan 0.000 0.537 486 P HA 0.081 nan 4.420 nan 0.000 0.269 486 P C -0.752 176.664 177.300 0.194 0.000 1.601 486 P CA -0.104 63.075 63.100 0.131 0.000 0.831 486 P CB -0.834 30.916 31.700 0.084 0.000 1.688 487 F N -1.748 118.108 119.950 -0.157 0.000 2.654 487 F HA 0.657 5.187 4.527 0.005 0.000 0.308 487 F C -1.578 174.035 175.800 -0.311 0.000 1.108 487 F CA -2.152 55.645 58.000 -0.338 0.000 0.957 487 F CB 0.696 39.393 39.000 -0.506 0.000 1.309 487 F HN -0.330 nan 8.300 nan 0.000 0.446 488 I N 2.296 122.644 120.570 -0.370 0.000 2.608 488 I HA 0.839 5.013 4.170 0.006 0.000 0.295 488 I C -0.770 175.156 176.117 -0.317 0.000 1.049 488 I CA -1.091 60.024 61.300 -0.309 0.000 1.063 488 I CB 2.174 40.136 38.000 -0.063 0.000 1.248 488 I HN 1.030 nan 8.210 nan 0.000 0.424 489 A N 7.128 129.824 122.820 -0.207 0.000 2.427 489 A HA 0.890 5.213 4.320 0.006 0.000 0.298 489 A C -0.985 176.656 177.584 0.095 0.000 1.036 489 A CA -0.454 51.517 52.037 -0.110 0.000 0.701 489 A CB 1.248 20.103 19.000 -0.241 0.000 1.250 489 A HN 0.691 nan 8.150 nan 0.000 0.412 490 I N 0.021 120.722 120.570 0.219 0.000 2.730 490 I HA 0.933 5.107 4.170 0.006 0.000 0.298 490 I C -0.644 175.609 176.117 0.228 0.000 1.089 490 I CA -0.941 60.448 61.300 0.148 0.000 1.041 490 I CB 2.369 40.394 38.000 0.042 0.000 1.235 490 I HN 0.943 nan 8.210 nan 0.000 0.423 491 H N 2.686 121.868 119.070 0.187 0.000 2.966 491 H HA 0.753 5.313 4.556 0.006 0.000 0.330 491 H C 0.473 175.911 175.328 0.184 0.000 1.292 491 H CA -0.412 55.669 56.048 0.055 0.000 1.127 491 H CB 1.226 30.872 29.762 -0.194 0.000 1.863 491 H HN 0.643 nan 8.280 nan 0.000 0.543 492 A N 0.108 123.103 122.820 0.292 0.000 1.948 492 A HA -0.198 4.125 4.320 0.006 0.000 0.220 492 A C 1.544 179.222 177.584 0.158 0.000 1.177 492 A CA 1.992 54.162 52.037 0.220 0.000 0.636 492 A CB -0.672 18.398 19.000 0.117 0.000 0.815 492 A HN 0.696 nan 8.150 nan 0.000 0.449 493 E N -0.168 120.222 120.200 0.316 0.000 2.489 493 E HA 0.002 4.355 4.350 0.006 0.000 0.193 493 E C 1.591 178.202 176.600 0.019 0.000 1.057 493 E CA 0.860 57.375 56.400 0.191 0.000 0.866 493 E CB -0.082 29.777 29.700 0.265 0.000 0.916 493 E HN 0.732 nan 8.360 nan 0.000 0.500 494 S N -0.419 115.154 115.700 -0.211 0.000 2.554 494 S HA 0.138 4.612 4.470 0.006 0.000 0.226 494 S C 0.729 175.216 174.600 -0.189 0.000 0.980 494 S CA -0.520 57.525 58.200 -0.258 0.000 0.939 494 S CB 0.122 63.038 63.200 -0.473 0.000 0.832 494 S HN -0.033 nan 8.310 nan 0.000 0.486 495 K N 1.397 121.635 120.400 -0.270 0.000 2.249 495 K HA 0.417 4.741 4.320 0.006 0.000 0.280 495 K C -0.241 176.146 176.600 -0.355 0.000 1.033 495 K CA -0.723 55.205 56.287 -0.597 0.000 0.946 495 K CB 0.353 32.333 32.500 -0.867 0.000 1.005 495 K HN 0.075 nan 8.250 nan 0.000 0.469 496 L N 0.000 121.020 121.223 -0.338 0.000 2.949 496 L HA 0.000 4.343 4.340 0.006 0.000 0.249 496 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 496 L CB 0.000 41.959 42.059 -0.166 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502