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 1jxj_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPLWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRWRQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ 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 0.000 175.980 175.900 0.134 0.000 1.272 2 Y CA 0.000 58.211 58.100 0.184 0.000 1.940 2 Y CB 0.000 38.503 38.460 0.071 0.000 1.050 3 S N 1.675 117.457 115.700 0.137 0.000 2.528 3 S HA 0.212 4.683 4.470 0.003 0.000 0.277 3 S C 1.291 175.619 174.600 -0.453 0.000 1.297 3 S CA 0.322 58.459 58.200 -0.106 0.000 1.052 3 S CB 1.269 64.456 63.200 -0.022 0.000 0.917 3 S HN 0.437 nan 8.310 nan 0.000 0.492 4 S N 2.777 117.918 115.700 -0.931 0.000 2.447 4 S HA -0.121 4.351 4.470 0.003 0.000 0.233 4 S C 0.730 175.087 174.600 -0.405 0.000 1.006 4 S CA 0.542 57.852 58.200 -1.483 0.000 0.957 4 S CB -0.450 61.940 63.200 -1.349 0.000 0.773 4 S HN 0.793 nan 8.310 nan 0.000 0.507 5 N N 1.783 120.387 118.700 -0.161 0.000 2.741 5 N HA -0.139 4.603 4.740 0.003 0.000 0.251 5 N C 0.089 175.701 175.510 0.170 0.000 1.112 5 N CA 1.389 54.487 53.050 0.081 0.000 0.750 5 N CB -2.470 36.089 38.487 0.121 0.000 1.119 5 N HN 0.897 nan 8.380 nan 0.000 0.561 6 T N -2.590 112.017 114.554 0.088 0.000 2.828 6 T HA 0.234 4.585 4.350 0.003 0.000 0.290 6 T C 0.549 175.293 174.700 0.073 0.000 1.019 6 T CA -0.531 61.642 62.100 0.121 0.000 1.031 6 T CB 1.848 70.799 68.868 0.138 0.000 1.001 6 T HN 0.209 nan 8.240 nan 0.000 0.531 7 Q N 0.592 120.418 119.800 0.044 0.000 2.386 7 Q HA 0.034 4.376 4.340 0.003 0.000 0.282 7 Q C 0.206 176.218 176.000 0.020 0.000 1.050 7 Q CA -0.252 55.560 55.803 0.014 0.000 0.918 7 Q CB 0.431 29.166 28.738 -0.005 0.000 1.266 7 Q HN 0.715 nan 8.270 nan 0.000 0.423 8 Q N 1.699 121.506 119.800 0.011 0.000 2.304 8 Q HA 0.128 4.470 4.340 0.003 0.000 0.301 8 Q C 0.578 176.577 176.000 -0.001 0.000 1.063 8 Q CA 1.647 57.455 55.803 0.007 0.000 0.947 8 Q CB 0.126 28.865 28.738 0.003 0.000 1.201 8 Q HN 0.857 nan 8.270 nan 0.000 0.389 9 G N 3.481 112.277 108.800 -0.006 0.000 2.143 9 G HA2 -0.297 3.665 3.960 0.003 0.000 0.249 9 G HA3 -0.297 3.665 3.960 0.003 0.000 0.249 9 G C -0.350 174.533 174.900 -0.029 0.000 0.981 9 G CA 0.282 45.368 45.100 -0.023 0.000 0.665 9 G HN 0.594 nan 8.290 nan 0.000 0.528 10 R N -0.119 120.377 120.500 -0.007 0.000 2.439 10 R HA 0.587 4.929 4.340 0.003 0.000 0.310 10 R C 0.929 177.230 176.300 0.002 0.000 0.955 10 R CA 0.058 56.153 56.100 -0.008 0.000 0.853 10 R CB 1.297 31.615 30.300 0.030 0.000 1.171 10 R HN 0.276 nan 8.270 nan 0.000 0.449 11 T N -2.800 111.702 114.554 -0.087 0.000 3.040 11 T HA 0.234 4.586 4.350 0.003 0.000 0.266 11 T C 0.434 174.828 174.700 -0.509 0.000 1.005 11 T CA -0.230 61.746 62.100 -0.207 0.000 0.906 11 T CB 0.494 69.235 68.868 -0.213 0.000 1.082 11 T HN 0.261 nan 8.240 nan 0.000 0.531 12 S N 1.346 116.878 115.700 -0.279 0.000 2.599 12 S HA 0.799 5.271 4.470 0.003 0.000 0.287 12 S C -0.896 173.726 174.600 0.037 0.000 1.105 12 S CA -0.956 57.067 58.200 -0.296 0.000 0.899 12 S CB 1.869 64.930 63.200 -0.232 0.000 1.100 12 S HN 0.582 nan 8.310 nan 0.000 0.482 13 I N 0.114 120.750 120.570 0.111 0.000 2.648 13 I HA 0.882 5.053 4.170 0.003 0.000 0.304 13 I C -0.789 175.440 176.117 0.186 0.000 1.009 13 I CA -0.764 60.663 61.300 0.211 0.000 1.114 13 I CB 1.662 39.776 38.000 0.190 0.000 1.293 13 I HN 0.400 nan 8.210 nan 0.000 0.449 14 V N 5.849 125.878 119.914 0.192 0.000 2.459 14 V HA 0.389 4.510 4.120 0.003 0.000 0.295 14 V C -0.732 175.401 176.094 0.064 0.000 1.029 14 V CA -0.415 61.947 62.300 0.102 0.000 0.874 14 V CB 1.288 33.091 31.823 -0.034 0.000 0.985 14 V HN 0.941 nan 8.190 nan 0.000 0.438 15 H N 6.989 126.042 119.070 -0.028 0.000 3.004 15 H HA 0.339 4.896 4.556 0.003 0.000 0.267 15 H C -0.271 174.994 175.328 -0.104 0.000 1.165 15 H CA -0.658 55.389 56.048 -0.002 0.000 1.450 15 H CB 0.674 30.469 29.762 0.056 0.000 1.488 15 H HN 0.613 nan 8.280 nan 0.000 0.478 16 L N 7.636 128.763 121.223 -0.159 0.000 2.423 16 L HA 0.046 4.388 4.340 0.003 0.000 0.249 16 L C -0.053 176.701 176.870 -0.193 0.000 1.276 16 L CA -0.508 53.923 54.840 -0.681 0.000 1.199 16 L CB -0.687 40.640 42.059 -1.220 0.000 1.407 16 L HN 0.534 nan 8.230 nan 0.000 0.410 17 F N 4.176 123.925 119.950 -0.335 0.000 2.571 17 F HA 0.010 4.539 4.527 0.003 0.000 0.384 17 F C 1.385 177.393 175.800 0.346 0.000 1.058 17 F CA 0.035 57.859 58.000 -0.292 0.000 1.200 17 F CB -0.027 38.653 39.000 -0.533 0.000 1.077 17 F HN 0.510 nan 8.300 nan 0.000 0.558 18 E N 2.386 122.593 120.200 0.011 0.000 3.799 18 E HA -0.307 4.044 4.350 0.003 0.000 0.320 18 E C -0.435 176.272 176.600 0.178 0.000 0.760 18 E CA 1.069 57.457 56.400 -0.020 0.000 1.153 18 E CB -1.655 27.893 29.700 -0.253 0.000 1.589 18 E HN 0.642 nan 8.360 nan 0.000 0.448 19 W N 1.972 123.200 121.300 -0.120 0.000 2.170 19 W HA 0.122 4.784 4.660 0.003 0.000 0.342 19 W C 1.553 177.881 176.519 -0.317 0.000 1.294 19 W CA 0.130 57.277 57.345 -0.331 0.000 1.246 19 W CB 0.212 29.478 29.460 -0.324 0.000 1.156 19 W HN -0.093 nan 8.180 nan 0.000 0.572 20 R N 2.166 122.560 120.500 -0.177 0.000 2.594 20 R HA 0.016 4.357 4.340 0.003 0.000 0.272 20 R C 1.033 177.328 176.300 -0.007 0.000 1.074 20 R CA -0.307 55.627 56.100 -0.276 0.000 1.105 20 R CB 0.436 30.603 30.300 -0.221 0.000 1.008 20 R HN 0.709 nan 8.270 nan 0.000 0.472 21 W N 0.925 122.265 121.300 0.066 0.000 2.338 21 W HA -0.228 4.434 4.660 0.003 0.000 0.304 21 W C 1.982 178.507 176.519 0.009 0.000 1.212 21 W CA 0.119 57.491 57.345 0.045 0.000 1.264 21 W CB -0.316 29.184 29.460 0.066 0.000 1.142 21 W HN 0.440 nan 8.180 nan 0.000 0.512 22 V N 1.062 121.100 119.914 0.206 0.000 2.515 22 V HA -0.246 3.875 4.120 0.003 0.000 0.250 22 V C 1.710 177.849 176.094 0.075 0.000 1.058 22 V CA 2.290 64.656 62.300 0.110 0.000 1.064 22 V CB -0.478 31.380 31.823 0.058 0.000 0.675 22 V HN 0.073 nan 8.190 nan 0.000 0.461 23 D N -0.123 120.310 120.400 0.055 0.000 2.149 23 D HA -0.051 4.591 4.640 0.003 0.000 0.201 23 D C 2.079 178.512 176.300 0.222 0.000 0.972 23 D CA 1.552 55.573 54.000 0.035 0.000 0.835 23 D CB -0.014 40.667 40.800 -0.198 0.000 0.966 23 D HN 0.485 nan 8.370 nan 0.000 0.476 24 I N 1.337 122.072 120.570 0.275 0.000 2.315 24 I HA -0.201 3.970 4.170 0.003 0.000 0.248 24 I C 2.557 178.719 176.117 0.074 0.000 1.117 24 I CA 0.650 62.065 61.300 0.191 0.000 1.404 24 I CB -0.224 37.884 38.000 0.180 0.000 1.071 24 I HN -0.102 nan 8.210 nan 0.000 0.419 25 A N 1.344 124.204 122.820 0.067 0.000 1.883 25 A HA -0.189 4.133 4.320 0.003 0.000 0.217 25 A C 2.301 179.898 177.584 0.021 0.000 1.186 25 A CA 1.517 53.559 52.037 0.008 0.000 0.624 25 A CB -0.916 18.089 19.000 0.009 0.000 0.822 25 A HN 0.355 nan 8.150 nan 0.000 0.444 26 L N -1.035 120.217 121.223 0.048 0.000 2.012 26 L HA -0.221 4.121 4.340 0.003 0.000 0.210 26 L C 2.671 179.585 176.870 0.073 0.000 1.073 26 L CA 1.815 56.686 54.840 0.051 0.000 0.748 26 L CB -0.479 41.608 42.059 0.046 0.000 0.891 26 L HN 0.461 nan 8.230 nan 0.000 0.431 27 E N -0.326 119.937 120.200 0.106 0.000 2.085 27 E HA -0.232 4.119 4.350 0.003 0.000 0.194 27 E C 2.258 178.895 176.600 0.061 0.000 0.994 27 E CA 1.687 58.157 56.400 0.117 0.000 0.801 27 E CB -0.329 29.439 29.700 0.113 0.000 0.743 27 E HN 0.450 nan 8.360 nan 0.000 0.453 28 c N 0.474 119.077 118.600 0.004 0.000 2.398 28 c HA -0.149 4.423 4.570 0.003 0.000 0.276 28 c C 2.419 176.515 174.090 0.011 0.000 1.222 28 c CA 1.331 57.648 56.329 -0.020 0.000 1.746 28 c CB -0.954 41.519 42.510 -0.062 0.000 2.039 28 c HN 0.545 nan 8.230 nan 0.000 0.470 29 E N 0.192 120.403 120.200 0.019 0.000 2.072 29 E HA -0.152 4.199 4.350 0.003 0.000 0.190 29 E C 2.362 178.992 176.600 0.050 0.000 0.982 29 E CA 0.896 57.310 56.400 0.024 0.000 0.803 29 E CB -0.213 29.500 29.700 0.021 0.000 0.755 29 E HN 0.692 nan 8.360 nan 0.000 0.453 30 R N -1.039 119.512 120.500 0.085 0.000 2.276 30 R HA 0.007 4.348 4.340 0.003 0.000 0.196 30 R C 0.882 177.292 176.300 0.182 0.000 0.961 30 R CA 0.893 57.063 56.100 0.116 0.000 1.024 30 R CB 0.189 30.564 30.300 0.124 0.000 0.940 30 R HN 0.252 nan 8.270 nan 0.000 0.480 31 Y N -0.241 120.074 120.300 0.026 0.000 3.189 31 Y HA 0.242 4.793 4.550 0.003 0.000 0.213 31 Y C 1.708 177.631 175.900 0.037 0.000 1.032 31 Y CA -0.256 57.865 58.100 0.035 0.000 1.482 31 Y CB 0.202 38.678 38.460 0.027 0.000 1.460 31 Y HN -0.168 nan 8.280 nan 0.000 0.398 32 L N 0.345 121.646 121.223 0.130 0.000 2.056 32 L HA -0.126 4.215 4.340 0.003 0.000 0.207 32 L C 2.551 179.501 176.870 0.133 0.000 1.078 32 L CA 1.413 56.290 54.840 0.063 0.000 0.749 32 L CB -0.811 41.210 42.059 -0.063 0.000 0.901 32 L HN 0.379 nan 8.230 nan 0.000 0.433 33 A N 0.930 123.784 122.820 0.058 0.000 1.845 33 A HA -0.106 4.215 4.320 0.003 0.000 0.215 33 A C 0.050 177.650 177.584 0.026 0.000 1.195 33 A CA 1.663 53.723 52.037 0.039 0.000 0.616 33 A CB -1.909 17.096 19.000 0.009 0.000 0.832 33 A HN 0.303 nan 8.150 nan 0.000 0.443 34 P HA -0.097 nan 4.420 nan 0.000 0.221 34 P C 0.432 177.703 177.300 -0.047 0.000 1.150 34 P CA 1.022 64.102 63.100 -0.034 0.000 0.800 34 P CB -0.060 31.606 31.700 -0.057 0.000 0.787 35 K N -0.655 119.711 120.400 -0.056 0.000 2.476 35 K HA 0.252 4.574 4.320 0.003 0.000 0.196 35 K C 1.369 178.010 176.600 0.068 0.000 1.025 35 K CA 0.394 56.678 56.287 -0.005 0.000 1.138 35 K CB -1.051 31.419 32.500 -0.049 0.000 0.860 35 K HN 0.246 nan 8.250 nan 0.000 0.515 36 G N 1.371 110.215 108.800 0.072 0.000 2.143 36 G HA2 -0.283 3.679 3.960 0.003 0.000 0.248 36 G HA3 -0.283 3.679 3.960 0.003 0.000 0.248 36 G C -0.110 174.796 174.900 0.011 0.000 0.991 36 G CA -0.293 44.814 45.100 0.012 0.000 0.689 36 G HN 0.233 nan 8.290 nan 0.000 0.522 37 F N 0.548 120.504 119.950 0.009 0.000 2.518 37 F HA 0.463 4.991 4.527 0.003 0.000 0.359 37 F C 1.862 177.683 175.800 0.035 0.000 1.118 37 F CA 1.025 59.043 58.000 0.031 0.000 1.287 37 F CB 1.124 40.157 39.000 0.055 0.000 1.132 37 F HN -0.004 nan 8.300 nan 0.000 0.587 38 G N 1.329 110.253 108.800 0.207 0.000 2.430 38 G HA2 0.399 4.360 3.960 0.003 0.000 0.216 38 G HA3 0.399 4.360 3.960 0.003 0.000 0.216 38 G C 0.505 175.554 174.900 0.248 0.000 1.146 38 G CA 0.669 45.886 45.100 0.195 0.000 0.793 38 G HN 1.055 nan 8.290 nan 0.000 0.537 39 G N -2.128 106.851 108.800 0.298 0.000 2.342 39 G HA2 0.437 4.399 3.960 0.003 0.000 0.297 39 G HA3 0.437 4.399 3.960 0.003 0.000 0.297 39 G C -2.200 172.859 174.900 0.264 0.000 1.313 39 G CA -0.212 45.066 45.100 0.298 0.000 0.830 39 G HN 0.516 nan 8.290 nan 0.000 0.506 40 V N 0.549 120.598 119.914 0.225 0.000 2.531 40 V HA 0.556 4.677 4.120 0.003 0.000 0.301 40 V C -0.057 176.189 176.094 0.252 0.000 1.034 40 V CA -0.636 61.743 62.300 0.133 0.000 0.865 40 V CB 1.609 33.412 31.823 -0.034 0.000 0.995 40 V HN 0.864 nan 8.190 nan 0.000 0.424 41 Q N 3.536 123.487 119.800 0.251 0.000 2.294 41 Q HA 0.581 4.922 4.340 0.003 0.000 0.257 41 Q C -0.584 175.588 176.000 0.287 0.000 0.955 41 Q CA -0.417 55.541 55.803 0.259 0.000 0.936 41 Q CB 1.709 30.535 28.738 0.147 0.000 1.188 41 Q HN 0.804 nan 8.270 nan 0.000 0.420 42 V N 1.278 121.356 119.914 0.272 0.000 2.834 42 V HA 0.561 4.683 4.120 0.003 0.000 0.313 42 V C 0.122 176.484 176.094 0.447 0.000 1.060 42 V CA -0.850 61.692 62.300 0.404 0.000 0.989 42 V CB 1.668 33.729 31.823 0.397 0.000 1.041 42 V HN 0.774 nan 8.190 nan 0.000 0.459 43 S N 3.316 119.336 115.700 0.533 0.000 2.576 43 S HA 0.287 4.759 4.470 0.003 0.000 0.272 43 S C -2.339 172.483 174.600 0.369 0.000 1.352 43 S CA -0.224 58.227 58.200 0.419 0.000 1.021 43 S CB 0.105 63.481 63.200 0.295 0.000 0.887 43 S HN 0.851 nan 8.310 nan 0.000 0.542 44 P HA 0.052 nan 4.420 nan 0.000 0.258 44 P C -1.933 175.504 177.300 0.229 0.000 1.172 44 P CA -0.705 62.474 63.100 0.131 0.000 0.762 44 P CB 0.056 31.704 31.700 -0.087 0.000 0.764 45 P HA -0.025 nan 4.420 nan 0.000 0.255 45 P C -0.245 177.127 177.300 0.120 0.000 1.248 45 P CA 0.538 63.799 63.100 0.267 0.000 0.807 45 P CB 0.175 31.712 31.700 -0.272 0.000 1.150 46 N N 0.460 119.210 118.700 0.083 0.000 2.509 46 N HA 0.064 4.806 4.740 0.003 0.000 0.287 46 N C -0.215 175.262 175.510 -0.056 0.000 1.121 46 N CA -0.488 52.551 53.050 -0.018 0.000 0.977 46 N CB 1.454 39.834 38.487 -0.177 0.000 1.167 46 N HN -0.052 nan 8.380 nan 0.000 0.476 47 E N 0.588 120.740 120.200 -0.080 0.000 2.568 47 E HA -0.118 4.234 4.350 0.003 0.000 0.262 47 E C -0.364 176.148 176.600 -0.147 0.000 0.961 47 E CA 0.199 56.543 56.400 -0.094 0.000 0.945 47 E CB 0.300 29.944 29.700 -0.093 0.000 0.924 47 E HN 0.754 nan 8.360 nan 0.000 0.467 48 N N 1.696 120.315 118.700 -0.135 0.000 2.629 48 N HA 0.240 4.982 4.740 0.003 0.000 0.279 48 N C -0.941 174.460 175.510 -0.182 0.000 1.344 48 N CA -0.785 52.171 53.050 -0.157 0.000 0.789 48 N CB 0.941 39.360 38.487 -0.113 0.000 1.508 48 N HN 0.182 nan 8.380 nan 0.000 0.516 49 V N 0.385 120.188 119.914 -0.184 0.000 2.585 49 V HA 0.250 4.372 4.120 0.003 0.000 0.296 49 V C 0.759 176.808 176.094 -0.074 0.000 1.035 49 V CA -0.432 61.785 62.300 -0.138 0.000 1.084 49 V CB 0.378 32.182 31.823 -0.030 0.000 0.953 49 V HN 0.820 nan 8.190 nan 0.000 0.483 50 A N 7.321 130.128 122.820 -0.022 0.000 2.343 50 A HA 0.523 4.845 4.320 0.003 0.000 0.305 50 A C -0.154 177.365 177.584 -0.109 0.000 1.308 50 A CA -0.383 51.590 52.037 -0.106 0.000 0.949 50 A CB -0.304 18.710 19.000 0.023 0.000 1.148 50 A HN 0.634 nan 8.150 nan 0.000 0.545 51 I N 3.031 123.437 120.570 -0.272 0.000 2.342 51 I HA 0.169 4.341 4.170 0.003 0.000 0.291 51 I C 0.505 176.399 176.117 -0.371 0.000 1.010 51 I CA 0.135 61.306 61.300 -0.216 0.000 1.308 51 I CB 0.803 38.607 38.000 -0.327 0.000 1.400 51 I HN 0.767 nan 8.210 nan 0.000 0.488 52 H N 3.439 122.451 119.070 -0.097 0.000 2.648 52 H HA 0.162 4.720 4.556 0.003 0.000 0.265 52 H C 0.134 175.452 175.328 -0.017 0.000 0.961 52 H CA 0.128 56.138 56.048 -0.063 0.000 1.185 52 H CB 0.394 30.164 29.762 0.013 0.000 1.449 52 H HN 0.447 nan 8.280 nan 0.000 0.523 53 N N 1.525 120.233 118.700 0.013 0.000 2.504 53 N HA 0.156 4.898 4.740 0.003 0.000 0.280 53 N C -2.725 172.709 175.510 -0.127 0.000 1.052 53 N CA -1.973 51.047 53.050 -0.050 0.000 0.887 53 N CB 1.625 40.114 38.487 0.003 0.000 1.323 53 N HN -0.087 nan 8.380 nan 0.000 0.509 54 P HA 0.147 nan 4.420 nan 0.000 0.275 54 P C -0.474 176.615 177.300 -0.352 0.000 1.270 54 P CA -0.345 62.400 63.100 -0.592 0.000 0.791 54 P CB 0.539 31.255 31.700 -1.641 0.000 1.089 55 F N 2.211 121.977 119.950 -0.306 0.000 2.468 55 F HA 0.131 4.659 4.527 0.003 0.000 0.356 55 F C 0.674 176.438 175.800 -0.059 0.000 1.167 55 F CA -0.137 57.807 58.000 -0.093 0.000 1.135 55 F CB -0.398 38.632 39.000 0.050 0.000 1.197 55 F HN 0.207 nan 8.300 nan 0.000 0.569 56 R N 3.139 123.239 120.500 -0.666 0.000 3.205 56 R HA -0.145 4.196 4.340 0.003 0.000 0.249 56 R C -2.663 173.441 176.300 -0.326 0.000 0.937 56 R CA 0.291 56.017 56.100 -0.623 0.000 0.641 56 R CB -2.576 27.237 30.300 -0.812 0.000 1.114 56 R HN 0.411 nan 8.270 nan 0.000 0.451 57 P HA -0.002 nan 4.420 nan 0.000 0.272 57 P C 1.317 178.459 177.300 -0.262 0.000 1.240 57 P CA -0.386 62.537 63.100 -0.295 0.000 0.791 57 P CB 0.481 31.491 31.700 -1.149 0.000 0.978 58 L N -0.276 120.941 121.223 -0.011 0.000 2.201 58 L HA -0.015 4.326 4.340 0.003 0.000 0.212 58 L C 2.262 179.331 176.870 0.332 0.000 1.105 58 L CA 1.221 56.178 54.840 0.196 0.000 0.775 58 L CB -1.902 40.432 42.059 0.459 0.000 0.913 58 L HN 0.460 nan 8.230 nan 0.000 0.440 59 W N 1.900 123.399 121.300 0.331 0.000 2.825 59 W HA 0.023 4.685 4.660 0.003 0.000 0.243 59 W C 1.614 178.291 176.519 0.264 0.000 1.293 59 W CA 0.579 58.139 57.345 0.358 0.000 1.403 59 W CB -0.827 28.790 29.460 0.262 0.000 1.134 59 W HN 0.605 nan 8.180 nan 0.000 0.666 60 E N 1.785 122.055 120.200 0.116 0.000 2.268 60 E HA -0.153 4.199 4.350 0.003 0.000 0.195 60 E C 1.877 178.525 176.600 0.078 0.000 0.995 60 E CA 0.770 57.208 56.400 0.064 0.000 0.836 60 E CB -0.536 29.044 29.700 -0.201 0.000 0.763 60 E HN 0.243 nan 8.360 nan 0.000 0.491 61 R N -0.358 120.168 120.500 0.044 0.000 2.280 61 R HA -0.035 4.307 4.340 0.003 0.000 0.207 61 R C 0.492 176.603 176.300 -0.316 0.000 1.043 61 R CA 0.768 56.773 56.100 -0.159 0.000 1.006 61 R CB -0.066 30.091 30.300 -0.238 0.000 0.885 61 R HN 0.323 nan 8.270 nan 0.000 0.467 62 Y N 0.446 120.892 120.300 0.245 0.000 2.583 62 Y HA 0.190 4.742 4.550 0.003 0.000 0.294 62 Y C 0.179 176.258 175.900 0.299 0.000 1.170 62 Y CA 0.003 58.276 58.100 0.287 0.000 1.265 62 Y CB 0.457 39.119 38.460 0.337 0.000 1.119 62 Y HN -0.102 nan 8.280 nan 0.000 0.522 63 Q N 1.101 121.038 119.800 0.229 0.000 2.798 63 Q HA 0.277 4.619 4.340 0.003 0.000 0.250 63 Q C -2.740 173.268 176.000 0.013 0.000 1.006 63 Q CA -2.064 53.845 55.803 0.177 0.000 0.759 63 Q CB 1.378 30.227 28.738 0.185 0.000 1.201 63 Q HN 0.075 nan 8.270 nan 0.000 0.486 64 P HA -0.049 nan 4.420 nan 0.000 0.267 64 P C 0.205 177.355 177.300 -0.249 0.000 1.200 64 P CA 0.087 63.083 63.100 -0.174 0.000 0.772 64 P CB 1.189 32.761 31.700 -0.214 0.000 0.855 65 V N 0.398 120.136 119.914 -0.293 0.000 3.307 65 V HA 0.097 4.218 4.120 0.003 0.000 0.244 65 V C 0.857 176.849 176.094 -0.169 0.000 1.196 65 V CA 1.496 63.640 62.300 -0.260 0.000 1.132 65 V CB 0.378 31.925 31.823 -0.459 0.000 0.875 65 V HN 0.813 nan 8.190 nan 0.000 0.468 66 S N -2.254 113.246 115.700 -0.335 0.000 2.724 66 S HA 0.435 4.906 4.470 0.003 0.000 0.278 66 S C -0.723 173.472 174.600 -0.675 0.000 1.190 66 S CA -0.391 57.524 58.200 -0.476 0.000 0.860 66 S CB 0.843 63.923 63.200 -0.200 0.000 1.206 66 S HN -0.030 nan 8.310 nan 0.000 0.507 67 Y N 0.897 121.055 120.300 -0.236 0.000 2.571 67 Y HA 0.459 5.011 4.550 0.003 0.000 0.275 67 Y C 0.575 176.397 175.900 -0.130 0.000 1.179 67 Y CA -0.811 57.061 58.100 -0.379 0.000 1.242 67 Y CB -0.320 37.863 38.460 -0.461 0.000 1.126 67 Y HN 0.365 nan 8.280 nan 0.000 0.524 68 K N 1.144 121.551 120.400 0.012 0.000 2.382 68 K HA 0.193 4.514 4.320 0.003 0.000 0.275 68 K C -0.232 176.406 176.600 0.064 0.000 1.009 68 K CA -0.036 56.294 56.287 0.073 0.000 0.970 68 K CB 0.651 33.180 32.500 0.049 0.000 0.934 68 K HN 0.164 nan 8.250 nan 0.000 0.479 69 L N 3.672 124.949 121.223 0.090 0.000 2.399 69 L HA 0.179 4.520 4.340 0.003 0.000 0.257 69 L C -0.396 176.544 176.870 0.116 0.000 1.236 69 L CA -0.516 54.343 54.840 0.032 0.000 1.144 69 L CB 0.043 42.032 42.059 -0.118 0.000 1.379 69 L HN 0.618 nan 8.230 nan 0.000 0.414 70 c N 2.237 120.903 118.600 0.109 0.000 3.027 70 c HA 0.596 5.168 4.570 0.003 0.000 0.350 70 c C 0.309 174.434 174.090 0.057 0.000 1.042 70 c CA -0.163 56.227 56.329 0.102 0.000 1.350 70 c CB 0.346 42.900 42.510 0.072 0.000 1.809 70 c HN 0.844 nan 8.230 nan 0.000 0.513 71 T N 1.536 116.121 114.554 0.052 0.000 2.696 71 T HA 0.502 4.854 4.350 0.003 0.000 0.291 71 T C 0.977 175.613 174.700 -0.107 0.000 1.095 71 T CA -0.689 61.393 62.100 -0.030 0.000 1.026 71 T CB 1.070 69.928 68.868 -0.017 0.000 1.390 71 T HN 0.494 nan 8.240 nan 0.000 0.513 72 R N 0.145 120.551 120.500 -0.156 0.000 2.241 72 R HA 0.012 4.353 4.340 0.003 0.000 0.224 72 R C 2.129 178.248 176.300 -0.302 0.000 1.101 72 R CA 1.035 57.020 56.100 -0.191 0.000 0.995 72 R CB -0.433 29.753 30.300 -0.190 0.000 0.870 72 R HN 0.550 nan 8.270 nan 0.000 0.463 73 S N -0.479 114.925 115.700 -0.494 0.000 2.461 73 S HA 0.102 4.574 4.470 0.003 0.000 0.228 73 S C 0.825 174.820 174.600 -1.009 0.000 1.005 73 S CA 0.754 58.364 58.200 -0.983 0.000 0.942 73 S CB 0.568 62.585 63.200 -1.973 0.000 0.776 73 S HN 0.650 nan 8.310 nan 0.000 0.514 74 G N 1.323 109.818 108.800 -0.509 0.000 0.000 74 G HA2 0.152 4.113 3.960 0.003 0.000 0.000 74 G HA3 0.152 4.113 3.960 0.003 0.000 0.000 74 G C -1.313 173.729 174.900 0.236 0.000 0.000 74 G CA -0.629 44.424 45.100 -0.077 0.000 0.000 74 G HN 0.322 nan 8.290 nan 0.000 0.000 75 N N -0.616 118.242 118.700 0.263 0.000 2.476 75 N HA 0.385 5.127 4.740 0.003 0.000 0.287 75 N C 1.119 176.813 175.510 0.307 0.000 1.262 75 N CA 0.152 53.347 53.050 0.242 0.000 0.980 75 N CB 0.776 39.357 38.487 0.155 0.000 1.163 75 N HN 0.810 nan 8.380 nan 0.000 0.592 76 E N -0.979 119.353 120.200 0.219 0.000 2.106 76 E HA -0.213 4.139 4.350 0.003 0.000 0.192 76 E C 0.356 177.086 176.600 0.217 0.000 0.984 76 E CA 1.159 57.685 56.400 0.209 0.000 0.806 76 E CB -0.112 29.698 29.700 0.183 0.000 0.750 76 E HN 0.514 nan 8.360 nan 0.000 0.458 77 D N 0.731 121.241 120.400 0.183 0.000 2.117 77 D HA -0.158 4.484 4.640 0.003 0.000 0.197 77 D C 1.707 178.100 176.300 0.155 0.000 0.987 77 D CA 1.185 55.275 54.000 0.149 0.000 0.829 77 D CB -0.107 40.765 40.800 0.121 0.000 0.961 77 D HN 0.390 nan 8.370 nan 0.000 0.460 78 E N -0.432 119.898 120.200 0.217 0.000 2.152 78 E HA -0.120 4.232 4.350 0.003 0.000 0.192 78 E C 1.851 178.584 176.600 0.222 0.000 0.983 78 E CA 0.231 56.780 56.400 0.249 0.000 0.818 78 E CB -0.132 29.770 29.700 0.337 0.000 0.758 78 E HN 0.217 nan 8.360 nan 0.000 0.467 79 F N 1.974 121.942 119.950 0.030 0.000 2.075 79 F HA -0.128 4.401 4.527 0.003 0.000 0.297 79 F C 2.238 177.881 175.800 -0.262 0.000 1.113 79 F CA 1.509 59.262 58.000 -0.411 0.000 1.218 79 F CB 0.051 38.763 39.000 -0.480 0.000 0.984 79 F HN -0.225 nan 8.300 nan 0.000 0.472 80 R N 0.194 120.687 120.500 -0.011 0.000 2.091 80 R HA -0.225 4.117 4.340 0.003 0.000 0.238 80 R C 2.313 178.544 176.300 -0.116 0.000 1.136 80 R CA 1.516 57.581 56.100 -0.058 0.000 0.959 80 R CB -0.929 29.419 30.300 0.081 0.000 0.856 80 R HN 0.438 nan 8.270 nan 0.000 0.437 81 N N 0.995 119.664 118.700 -0.052 0.000 2.104 81 N HA -0.218 4.524 4.740 0.003 0.000 0.190 81 N C 1.840 177.286 175.510 -0.107 0.000 1.024 81 N CA 1.405 54.435 53.050 -0.034 0.000 0.853 81 N CB -0.000 38.500 38.487 0.022 0.000 1.008 81 N HN 0.239 nan 8.380 nan 0.000 0.424 82 M N 0.730 120.221 119.600 -0.183 0.000 2.099 82 M HA -0.125 4.357 4.480 0.003 0.000 0.262 82 M C 1.904 177.981 176.300 -0.372 0.000 1.067 82 M CA 1.319 56.474 55.300 -0.242 0.000 1.124 82 M CB -0.046 32.391 32.600 -0.271 0.000 1.353 82 M HN -0.034 nan 8.290 nan 0.000 0.410 83 V N 0.445 120.026 119.914 -0.554 0.000 2.343 83 V HA -0.250 3.872 4.120 0.003 0.000 0.247 83 V C 2.328 178.128 176.094 -0.490 0.000 1.051 83 V CA 2.315 64.269 62.300 -0.577 0.000 1.036 83 V CB -1.262 30.178 31.823 -0.638 0.000 0.654 83 V HN 0.573 nan 8.190 nan 0.000 0.451 84 T N -0.342 114.032 114.554 -0.301 0.000 2.708 84 T HA -0.191 4.161 4.350 0.003 0.000 0.266 84 T C 2.102 176.708 174.700 -0.157 0.000 1.037 84 T CA 1.613 63.624 62.100 -0.149 0.000 1.146 84 T CB -0.222 68.697 68.868 0.085 0.000 0.865 84 T HN 0.410 nan 8.240 nan 0.000 0.435 85 R N -0.039 120.380 120.500 -0.134 0.000 2.092 85 R HA -0.005 4.336 4.340 0.003 0.000 0.231 85 R C 2.761 178.970 176.300 -0.152 0.000 1.119 85 R CA 1.179 57.222 56.100 -0.096 0.000 0.970 85 R CB -0.615 29.648 30.300 -0.061 0.000 0.864 85 R HN 0.380 nan 8.270 nan 0.000 0.440 86 c N 0.602 119.063 118.600 -0.232 0.000 2.462 86 c HA -0.005 4.566 4.570 0.003 0.000 0.278 86 c C 2.285 176.177 174.090 -0.329 0.000 1.253 86 c CA 0.402 56.585 56.329 -0.244 0.000 1.713 86 c CB -0.905 41.446 42.510 -0.264 0.000 2.049 86 c HN 0.513 nan 8.230 nan 0.000 0.477 87 N N 1.686 120.052 118.700 -0.557 0.000 2.149 87 N HA -0.106 4.635 4.740 0.003 0.000 0.188 87 N C 1.286 176.481 175.510 -0.524 0.000 1.019 87 N CA 1.143 53.689 53.050 -0.840 0.000 0.857 87 N CB -0.661 36.654 38.487 -1.953 0.000 0.997 87 N HN 0.523 nan 8.380 nan 0.000 0.426 88 N N 0.418 118.964 118.700 -0.256 0.000 2.364 88 N HA -0.082 4.659 4.740 0.003 0.000 0.183 88 N C 1.308 176.802 175.510 -0.026 0.000 1.022 88 N CA 0.572 53.631 53.050 0.015 0.000 0.883 88 N CB 0.089 38.632 38.487 0.093 0.000 0.965 88 N HN 0.266 nan 8.380 nan 0.000 0.438 89 V N -4.464 115.401 119.914 -0.082 0.000 3.214 89 V HA 0.554 4.676 4.120 0.003 0.000 0.330 89 V C 1.078 177.131 176.094 -0.067 0.000 1.403 89 V CA 0.057 62.325 62.300 -0.054 0.000 1.143 89 V CB -0.044 31.756 31.823 -0.038 0.000 1.098 89 V HN 0.151 nan 8.190 nan 0.000 0.463 90 G N 0.291 109.023 108.800 -0.114 0.000 2.147 90 G HA2 -0.183 3.779 3.960 0.003 0.000 0.244 90 G HA3 -0.183 3.779 3.960 0.003 0.000 0.244 90 G C -0.087 174.761 174.900 -0.088 0.000 1.005 90 G CA 0.136 45.173 45.100 -0.106 0.000 0.713 90 G HN 0.938 nan 8.290 nan 0.000 0.515 91 V N 1.607 121.449 119.914 -0.121 0.000 2.409 91 V HA 0.626 4.747 4.120 0.003 0.000 0.291 91 V C 0.447 176.449 176.094 -0.153 0.000 1.020 91 V CA -1.351 60.903 62.300 -0.077 0.000 0.848 91 V CB 1.561 33.353 31.823 -0.052 0.000 0.990 91 V HN 0.320 nan 8.190 nan 0.000 0.430 92 R N 3.923 124.363 120.500 -0.101 0.000 2.528 92 R HA 0.576 4.918 4.340 0.003 0.000 0.271 92 R C -0.604 175.485 176.300 -0.352 0.000 1.056 92 R CA -0.741 55.213 56.100 -0.244 0.000 1.117 92 R CB 1.023 31.183 30.300 -0.233 0.000 1.085 92 R HN 0.446 nan 8.270 nan 0.000 0.530 93 I N 2.459 122.695 120.570 -0.557 0.000 2.465 93 I HA 0.300 4.472 4.170 0.003 0.000 0.291 93 I C -0.754 174.939 176.117 -0.707 0.000 1.014 93 I CA -0.855 60.158 61.300 -0.478 0.000 1.093 93 I CB 1.348 39.081 38.000 -0.445 0.000 1.267 93 I HN 0.425 nan 8.210 nan 0.000 0.431 94 Y N 4.597 124.845 120.300 -0.087 0.000 2.350 94 Y HA 0.460 5.011 4.550 0.003 0.000 0.338 94 Y C 0.184 176.020 175.900 -0.106 0.000 0.961 94 Y CA -0.899 57.131 58.100 -0.118 0.000 1.100 94 Y CB 1.958 40.468 38.460 0.082 0.000 1.179 94 Y HN 0.172 nan 8.280 nan 0.000 0.454 95 V N 3.234 123.087 119.914 -0.100 0.000 2.465 95 V HA 0.090 4.212 4.120 0.003 0.000 0.279 95 V C -0.100 176.070 176.094 0.127 0.000 1.045 95 V CA -0.736 61.589 62.300 0.041 0.000 0.938 95 V CB 1.406 33.253 31.823 0.040 0.000 0.986 95 V HN 0.675 nan 8.190 nan 0.000 0.467 96 D N 4.502 124.991 120.400 0.149 0.000 2.367 96 D HA 0.241 4.883 4.640 0.003 0.000 0.255 96 D C 0.153 176.565 176.300 0.187 0.000 1.300 96 D CA 0.034 54.123 54.000 0.148 0.000 0.959 96 D CB 0.983 41.901 40.800 0.198 0.000 1.064 96 D HN 0.664 nan 8.370 nan 0.000 0.509 97 A N 4.174 127.092 122.820 0.164 0.000 2.279 97 A HA 0.383 4.705 4.320 0.003 0.000 0.306 97 A C -0.102 177.547 177.584 0.108 0.000 1.300 97 A CA -0.649 51.479 52.037 0.153 0.000 0.925 97 A CB 0.616 19.617 19.000 0.002 0.000 1.152 97 A HN 0.358 nan 8.150 nan 0.000 0.544 98 V N 5.500 125.486 119.914 0.120 0.000 2.288 98 V HA 0.217 4.339 4.120 0.003 0.000 0.266 98 V C 0.801 176.858 176.094 -0.062 0.000 1.048 98 V CA 0.231 62.542 62.300 0.019 0.000 0.842 98 V CB -0.218 31.621 31.823 0.025 0.000 1.064 98 V HN 0.881 nan 8.190 nan 0.000 0.472 99 I N 0.709 121.220 120.570 -0.099 0.000 4.338 99 I HA 0.346 4.518 4.170 0.003 0.000 0.329 99 I C 1.492 177.552 176.117 -0.096 0.000 1.378 99 I CA 0.166 61.429 61.300 -0.062 0.000 1.170 99 I CB 0.260 38.228 38.000 -0.054 0.000 1.206 99 I HN 0.471 nan 8.210 nan 0.000 0.432 100 N N 1.837 120.442 118.700 -0.158 0.000 2.331 100 N HA -0.085 4.657 4.740 0.003 0.000 0.180 100 N C 0.497 176.019 175.510 0.021 0.000 1.019 100 N CA 1.198 54.236 53.050 -0.020 0.000 0.881 100 N CB 0.121 38.707 38.487 0.165 0.000 0.972 100 N HN 0.686 nan 8.380 nan 0.000 0.435 101 H N -3.558 115.531 119.070 0.032 0.000 2.990 101 H HA 0.278 4.836 4.556 0.003 0.000 0.336 101 H C -0.223 175.099 175.328 -0.009 0.000 1.306 101 H CA -0.911 55.151 56.048 0.023 0.000 1.118 101 H CB 0.622 30.399 29.762 0.024 0.000 1.856 101 H HN -0.190 nan 8.280 nan 0.000 0.538 102 M N 0.839 120.506 119.600 0.112 0.000 2.318 102 M HA 0.271 4.753 4.480 0.003 0.000 0.214 102 M C 1.171 177.526 176.300 0.091 0.000 0.668 102 M CA -0.190 55.054 55.300 -0.093 0.000 1.873 102 M CB -0.316 31.919 32.600 -0.609 0.000 1.115 102 M HN 0.834 nan 8.290 nan 0.000 0.907 103 C N -0.273 119.074 119.300 0.079 0.000 2.464 103 C HA 0.848 5.310 4.460 0.003 0.000 0.398 103 C C 0.930 176.004 174.990 0.140 0.000 1.451 103 C CA -0.961 58.151 59.018 0.156 0.000 1.986 103 C CB -0.162 27.688 27.740 0.183 0.000 2.004 103 C HN 0.814 nan 8.230 nan 0.000 0.530 104 G N 1.555 110.430 108.800 0.126 0.000 2.380 104 G HA2 0.166 4.128 3.960 0.003 0.000 0.242 104 G HA3 0.166 4.128 3.960 0.003 0.000 0.242 104 G C 0.914 175.856 174.900 0.069 0.000 1.298 104 G CA 0.259 45.397 45.100 0.063 0.000 0.878 104 G HN 1.051 nan 8.290 nan 0.000 0.542 105 N N 1.515 120.221 118.700 0.011 0.000 2.453 105 N HA -0.091 4.650 4.740 0.003 0.000 0.183 105 N C 1.515 177.019 175.510 -0.010 0.000 1.041 105 N CA 1.043 54.087 53.050 -0.010 0.000 0.900 105 N CB 0.106 38.564 38.487 -0.048 0.000 0.961 105 N HN 0.408 nan 8.380 nan 0.000 0.443 106 A N 0.662 123.482 122.820 0.001 0.000 2.387 106 A HA 0.337 4.658 4.320 0.003 0.000 0.234 106 A C 0.531 178.124 177.584 0.016 0.000 1.253 106 A CA -0.436 51.598 52.037 -0.005 0.000 0.894 106 A CB 0.185 19.177 19.000 -0.012 0.000 0.963 106 A HN 0.090 nan 8.150 nan 0.000 0.508 107 V N 1.475 121.423 119.914 0.058 0.000 2.715 107 V HA 0.101 4.222 4.120 0.003 0.000 0.299 107 V C 0.796 176.891 176.094 0.001 0.000 1.054 107 V CA -0.074 62.282 62.300 0.093 0.000 1.077 107 V CB 1.204 33.167 31.823 0.233 0.000 0.972 107 V HN 0.435 nan 8.190 nan 0.000 0.484 108 S N 3.370 119.049 115.700 -0.036 0.000 2.549 108 S HA 0.423 4.895 4.470 0.003 0.000 0.283 108 S C 0.507 174.895 174.600 -0.354 0.000 1.320 108 S CA -0.193 57.922 58.200 -0.140 0.000 1.058 108 S CB 0.898 64.040 63.200 -0.096 0.000 0.882 108 S HN 1.067 nan 8.310 nan 0.000 0.498 109 A N 2.447 125.020 122.820 -0.410 0.000 2.425 109 A HA 0.694 5.016 4.320 0.003 0.000 0.242 109 A C 0.981 178.194 177.584 -0.618 0.000 1.077 109 A CA 0.436 52.061 52.037 -0.686 0.000 0.781 109 A CB -0.348 18.389 19.000 -0.438 0.000 1.020 109 A HN 1.366 nan 8.150 nan 0.000 0.494 110 G N -0.821 107.450 108.800 -0.881 0.000 2.332 110 G HA2 0.393 4.355 3.960 0.003 0.000 0.265 110 G HA3 0.393 4.355 3.960 0.003 0.000 0.265 110 G C -0.003 174.693 174.900 -0.339 0.000 1.329 110 G CA 0.479 45.342 45.100 -0.395 0.000 0.949 110 G HN 1.694 nan 8.290 nan 0.000 0.476 111 T N -2.221 112.321 114.554 -0.020 0.000 3.293 111 T HA 0.515 4.867 4.350 0.003 0.000 0.276 111 T C 0.823 175.633 174.700 0.183 0.000 1.003 111 T CA 0.917 63.099 62.100 0.136 0.000 0.916 111 T CB 0.667 69.620 68.868 0.142 0.000 1.134 111 T HN 1.210 nan 8.240 nan 0.000 0.530 112 S N 2.834 118.660 115.700 0.211 0.000 4.139 112 S HA 0.454 4.925 4.470 0.003 0.000 0.215 112 S C 0.167 174.947 174.600 0.301 0.000 1.390 112 S CA -0.538 57.801 58.200 0.232 0.000 0.885 112 S CB -1.057 62.264 63.200 0.201 0.000 1.560 112 S HN 0.754 nan 8.310 nan 0.000 0.449 113 S N 1.225 117.046 115.700 0.201 0.000 2.588 113 S HA 0.405 4.877 4.470 0.003 0.000 0.275 113 S C 0.916 175.535 174.600 0.032 0.000 1.130 113 S CA -0.358 57.880 58.200 0.064 0.000 0.855 113 S CB 1.068 64.289 63.200 0.035 0.000 1.116 113 S HN 0.452 nan 8.310 nan 0.000 0.472 114 T N -3.215 111.325 114.554 -0.023 0.000 3.072 114 T HA -0.029 4.322 4.350 0.003 0.000 0.266 114 T C 1.073 175.778 174.700 0.007 0.000 1.127 114 T CA 0.836 62.925 62.100 -0.019 0.000 1.107 114 T CB -0.578 68.260 68.868 -0.051 0.000 0.910 114 T HN 0.629 nan 8.240 nan 0.000 0.513 115 c N 0.833 119.444 118.600 0.019 0.000 3.243 115 c HA 0.673 5.245 4.570 0.003 0.000 0.286 115 c C 2.047 176.172 174.090 0.058 0.000 1.373 115 c CA -0.115 56.237 56.329 0.038 0.000 1.749 115 c CB -1.110 41.422 42.510 0.037 0.000 2.313 115 c HN 0.880 nan 8.230 nan 0.000 0.644 116 G N 1.544 110.388 108.800 0.074 0.000 2.162 116 G HA2 -0.224 3.738 3.960 0.003 0.000 0.260 116 G HA3 -0.224 3.738 3.960 0.003 0.000 0.260 116 G C 0.198 175.178 174.900 0.132 0.000 0.976 116 G CA 0.585 45.745 45.100 0.099 0.000 0.655 116 G HN 0.583 nan 8.290 nan 0.000 0.533 117 S N -0.251 115.529 115.700 0.133 0.000 2.562 117 S HA 0.406 4.877 4.470 0.003 0.000 0.281 117 S C 0.088 174.861 174.600 0.287 0.000 1.333 117 S CA -0.317 57.989 58.200 0.177 0.000 1.052 117 S CB 0.851 64.131 63.200 0.133 0.000 0.884 117 S HN 0.581 nan 8.310 nan 0.000 0.506 118 Y N 3.968 124.361 120.300 0.155 0.000 2.336 118 Y HA 0.505 5.056 4.550 0.002 0.000 0.331 118 Y C -0.394 175.635 175.900 0.215 0.000 1.211 118 Y CA -0.572 57.602 58.100 0.124 0.000 1.346 118 Y CB 0.310 38.782 38.460 0.020 0.000 1.271 118 Y HN 0.581 nan 8.280 nan 0.000 0.538 119 F N 2.780 122.110 119.950 -1.033 0.000 2.693 119 F HA 0.443 4.972 4.527 0.003 0.000 0.309 119 F C -1.964 173.164 175.800 -1.121 0.000 1.129 119 F CA -1.529 55.936 58.000 -0.891 0.000 0.948 119 F CB 1.256 39.907 39.000 -0.581 0.000 1.315 119 F HN 0.410 nan 8.300 nan 0.000 0.447 120 N N 2.360 120.516 118.700 -0.907 0.000 2.640 120 N HA 0.421 5.163 4.740 0.003 0.000 0.262 120 N C -2.628 172.593 175.510 -0.482 0.000 1.174 120 N CA -2.217 50.435 53.050 -0.664 0.000 0.791 120 N CB 1.982 40.279 38.487 -0.316 0.000 1.279 120 N HN 0.260 nan 8.380 nan 0.000 0.535 121 P HA -0.038 nan 4.420 nan 0.000 0.215 121 P C 1.335 178.550 177.300 -0.142 0.000 1.157 121 P CA 1.410 64.430 63.100 -0.135 0.000 0.868 121 P CB 0.147 31.860 31.700 0.023 0.000 0.788 122 G N -0.234 108.482 108.800 -0.140 0.000 2.469 122 G HA2 -0.261 3.700 3.960 0.003 0.000 0.220 122 G HA3 -0.261 3.700 3.960 0.003 0.000 0.220 122 G C 1.484 176.318 174.900 -0.109 0.000 1.136 122 G CA 1.402 46.435 45.100 -0.110 0.000 0.759 122 G HN 0.451 nan 8.290 nan 0.000 0.562 123 S N -1.300 114.331 115.700 -0.115 0.000 2.577 123 S HA 0.304 4.776 4.470 0.003 0.000 0.219 123 S C 1.099 175.661 174.600 -0.064 0.000 0.962 123 S CA 0.273 58.425 58.200 -0.080 0.000 0.921 123 S CB 0.226 63.397 63.200 -0.048 0.000 0.789 123 S HN 0.321 nan 8.310 nan 0.000 0.497 124 R N 0.218 120.653 120.500 -0.108 0.000 3.651 124 R HA -0.150 4.192 4.340 0.003 0.000 0.292 124 R C -1.441 174.982 176.300 0.206 0.000 1.161 124 R CA 0.964 57.030 56.100 -0.057 0.000 0.787 124 R CB -2.339 27.904 30.300 -0.095 0.000 1.249 124 R HN 0.575 nan 8.270 nan 0.000 0.476 125 D N -0.554 119.831 120.400 -0.026 0.000 2.349 125 D HA 0.350 4.991 4.640 0.003 0.000 0.232 125 D C -0.889 175.318 176.300 -0.155 0.000 1.071 125 D CA -0.222 53.821 54.000 0.073 0.000 0.832 125 D CB 0.504 41.338 40.800 0.058 0.000 1.086 125 D HN 0.043 nan 8.370 nan 0.000 0.504 126 F N 4.731 124.870 119.950 0.316 0.000 2.564 126 F HA 0.297 4.826 4.527 0.002 0.000 0.361 126 F C -1.630 174.290 175.800 0.201 0.000 1.161 126 F CA -1.755 56.407 58.000 0.271 0.000 1.198 126 F CB 1.743 40.924 39.000 0.303 0.000 1.424 126 F HN 0.283 nan 8.300 nan 0.000 0.517 127 P HA -0.079 nan 4.420 nan 0.000 0.229 127 P C 1.380 178.775 177.300 0.159 0.000 1.160 127 P CA 0.825 64.054 63.100 0.215 0.000 0.777 127 P CB 0.281 32.099 31.700 0.196 0.000 0.814 128 A N -0.565 122.349 122.820 0.157 0.000 2.206 128 A HA 0.019 4.341 4.320 0.003 0.000 0.211 128 A C 2.115 179.707 177.584 0.013 0.000 1.158 128 A CA 0.811 52.898 52.037 0.083 0.000 0.761 128 A CB -1.207 17.837 19.000 0.074 0.000 0.801 128 A HN 0.045 nan 8.150 nan 0.000 0.473 129 V N 0.702 120.603 119.914 -0.021 0.000 2.283 129 V HA 0.015 4.136 4.120 0.003 0.000 0.239 129 V C -1.333 174.712 176.094 -0.082 0.000 1.035 129 V CA 1.450 63.641 62.300 -0.183 0.000 1.018 129 V CB -0.966 30.501 31.823 -0.594 0.000 0.658 129 V HN 0.485 nan 8.190 nan 0.000 0.459 130 P HA 0.383 nan 4.420 nan 0.000 0.287 130 P C -1.942 175.444 177.300 0.145 0.000 1.279 130 P CA -0.246 62.907 63.100 0.088 0.000 0.867 130 P CB 1.672 33.473 31.700 0.169 0.000 1.127 131 Y N -0.455 120.051 120.300 0.343 0.000 2.499 131 Y HA 0.508 5.060 4.550 0.003 0.000 0.347 131 Y C 0.925 177.080 175.900 0.426 0.000 0.987 131 Y CA -0.389 57.921 58.100 0.350 0.000 1.044 131 Y CB 2.295 40.909 38.460 0.257 0.000 1.245 131 Y HN 0.505 nan 8.280 nan 0.000 0.461 132 S N -0.960 115.083 115.700 0.572 0.000 2.851 132 S HA 0.583 5.055 4.470 0.003 0.000 0.313 132 S C 1.047 175.946 174.600 0.498 0.000 1.163 132 S CA -0.308 58.180 58.200 0.481 0.000 0.850 132 S CB 1.143 64.564 63.200 0.369 0.000 1.245 132 S HN 0.831 nan 8.310 nan 0.000 0.558 133 G N -0.180 108.779 108.800 0.264 0.000 2.475 133 G HA2 -0.167 3.794 3.960 0.003 0.000 0.220 133 G HA3 -0.167 3.794 3.960 0.003 0.000 0.220 133 G C 0.748 175.711 174.900 0.106 0.000 1.125 133 G CA 0.618 45.792 45.100 0.123 0.000 0.755 133 G HN 0.769 nan 8.290 nan 0.000 0.565 134 W N 0.770 122.183 121.300 0.188 0.000 2.611 134 W HA 0.147 4.807 4.660 0.000 0.000 0.251 134 W C 1.196 177.757 176.519 0.071 0.000 1.265 134 W CA 0.248 57.659 57.345 0.109 0.000 1.295 134 W CB 0.382 29.875 29.460 0.055 0.000 1.129 134 W HN 0.110 nan 8.180 nan 0.000 0.630 135 D N -1.154 119.375 120.400 0.215 0.000 2.340 135 D HA 0.100 4.742 4.640 0.003 0.000 0.217 135 D C -0.279 175.674 176.300 -0.579 0.000 1.081 135 D CA 0.406 54.319 54.000 -0.146 0.000 0.842 135 D CB -0.120 40.555 40.800 -0.208 0.000 0.934 135 D HN 0.024 nan 8.370 nan 0.000 0.511 136 F N 0.128 120.097 119.950 0.032 0.000 2.575 136 F HA 0.324 4.852 4.527 0.002 0.000 0.330 136 F C 1.367 177.183 175.800 0.026 0.000 1.056 136 F CA -1.088 56.909 58.000 -0.005 0.000 0.964 136 F CB 0.819 39.817 39.000 -0.004 0.000 1.258 136 F HN -0.388 nan 8.300 nan 0.000 0.484 137 N N 0.894 119.726 118.700 0.220 0.000 2.362 137 N HA -0.040 4.702 4.740 0.003 0.000 0.204 137 N C 0.784 176.365 175.510 0.118 0.000 1.166 137 N CA 0.336 53.472 53.050 0.145 0.000 0.831 137 N CB -0.335 38.228 38.487 0.126 0.000 1.008 137 N HN 0.552 nan 8.380 nan 0.000 0.472 138 D N -0.011 120.459 120.400 0.118 0.000 2.158 138 D HA -0.145 4.497 4.640 0.003 0.000 0.197 138 D C 1.696 178.021 176.300 0.042 0.000 0.995 138 D CA 1.190 55.224 54.000 0.056 0.000 0.846 138 D CB 0.003 40.817 40.800 0.023 0.000 0.941 138 D HN 0.364 nan 8.370 nan 0.000 0.456 139 G N 0.351 109.183 108.800 0.053 0.000 2.603 139 G HA2 -0.150 3.811 3.960 0.003 0.000 0.214 139 G HA3 -0.150 3.811 3.960 0.003 0.000 0.214 139 G C 1.575 176.511 174.900 0.059 0.000 1.140 139 G CA 0.032 45.161 45.100 0.048 0.000 0.800 139 G HN 0.185 nan 8.290 nan 0.000 0.533 140 K N -0.357 120.088 120.400 0.074 0.000 2.116 140 K HA 0.022 4.343 4.320 0.003 0.000 0.203 140 K C 0.965 177.609 176.600 0.073 0.000 1.052 140 K CA 0.011 56.346 56.287 0.079 0.000 0.952 140 K CB -0.206 32.355 32.500 0.102 0.000 0.729 140 K HN 0.253 nan 8.250 nan 0.000 0.446 141 c N 2.806 121.446 118.600 0.065 0.000 2.642 141 c HA 0.103 4.675 4.570 0.003 0.000 0.420 141 c C 1.009 175.120 174.090 0.034 0.000 1.349 141 c CA -0.224 56.135 56.329 0.049 0.000 1.821 141 c CB -0.018 42.512 42.510 0.034 0.000 2.637 141 c HN 0.359 nan 8.230 nan 0.000 0.605 142 K N 3.482 123.900 120.400 0.030 0.000 2.358 142 K HA 0.108 4.430 4.320 0.003 0.000 0.200 142 K C 0.927 177.532 176.600 0.010 0.000 1.030 142 K CA 0.159 56.459 56.287 0.022 0.000 1.097 142 K CB -0.232 32.284 32.500 0.027 0.000 0.862 142 K HN 0.905 nan 8.250 nan 0.000 0.534 143 T N -2.607 111.948 114.554 0.002 0.000 2.882 143 T HA 0.300 4.652 4.350 0.003 0.000 0.287 143 T C 1.556 176.252 174.700 -0.007 0.000 1.014 143 T CA -0.171 61.925 62.100 -0.006 0.000 1.049 143 T CB 1.704 70.561 68.868 -0.018 0.000 1.001 143 T HN 0.126 nan 8.240 nan 0.000 0.525 144 G N 0.704 109.500 108.800 -0.008 0.000 2.422 144 G HA2 -0.198 3.763 3.960 0.003 0.000 0.218 144 G HA3 -0.198 3.763 3.960 0.003 0.000 0.218 144 G C 1.704 176.596 174.900 -0.013 0.000 1.146 144 G CA 0.852 45.947 45.100 -0.009 0.000 0.769 144 G HN 0.959 nan 8.290 nan 0.000 0.547 145 S N -0.769 114.921 115.700 -0.017 0.000 2.496 145 S HA 0.338 4.809 4.470 0.003 0.000 0.224 145 S C 2.051 176.636 174.600 -0.025 0.000 0.996 145 S CA 1.023 59.210 58.200 -0.022 0.000 0.927 145 S CB -0.022 63.163 63.200 -0.026 0.000 0.774 145 S HN 1.534 nan 8.310 nan 0.000 0.524 146 G N 0.920 109.707 108.800 -0.022 0.000 2.234 146 G HA2 -0.219 3.743 3.960 0.003 0.000 0.260 146 G HA3 -0.219 3.743 3.960 0.003 0.000 0.260 146 G C -0.288 174.593 174.900 -0.031 0.000 0.987 146 G CA 0.392 45.480 45.100 -0.021 0.000 0.625 146 G HN 0.579 nan 8.290 nan 0.000 0.532 147 D N -0.153 120.222 120.400 -0.041 0.000 2.440 147 D HA 0.595 5.237 4.640 0.003 0.000 0.258 147 D C 0.948 177.207 176.300 -0.069 0.000 1.092 147 D CA -0.665 53.300 54.000 -0.058 0.000 1.016 147 D CB 0.776 41.539 40.800 -0.061 0.000 1.141 147 D HN 0.236 nan 8.370 nan 0.000 0.552 148 I N 1.041 121.552 120.570 -0.099 0.000 2.533 148 I HA 0.011 4.182 4.170 0.003 0.000 0.284 148 I C 1.239 177.297 176.117 -0.099 0.000 1.109 148 I CA 0.557 61.771 61.300 -0.144 0.000 1.412 148 I CB 0.514 38.368 38.000 -0.244 0.000 1.396 148 I HN 0.312 nan 8.210 nan 0.000 0.543 149 E N 3.325 123.474 120.200 -0.085 0.000 2.421 149 E HA 0.087 4.438 4.350 0.003 0.000 0.209 149 E C -0.078 176.525 176.600 0.006 0.000 0.871 149 E CA 0.023 56.408 56.400 -0.025 0.000 1.064 149 E CB 0.559 30.247 29.700 -0.020 0.000 1.075 149 E HN 0.486 nan 8.360 nan 0.000 0.513 150 N N -0.277 118.399 118.700 -0.040 0.000 2.519 150 N HA 0.088 4.829 4.740 0.003 0.000 0.286 150 N C -0.962 174.532 175.510 -0.027 0.000 1.079 150 N CA -0.306 52.751 53.050 0.013 0.000 0.878 150 N CB 0.510 39.000 38.487 0.005 0.000 1.375 150 N HN -0.102 nan 8.380 nan 0.000 0.514 151 Y N 1.433 121.728 120.300 -0.010 0.000 2.632 151 Y HA 0.132 4.684 4.550 0.003 0.000 0.301 151 Y C 1.417 177.304 175.900 -0.022 0.000 1.172 151 Y CA 0.385 58.474 58.100 -0.019 0.000 1.328 151 Y CB 0.125 38.571 38.460 -0.023 0.000 1.016 151 Y HN 0.543 nan 8.280 nan 0.000 0.529 152 N N -0.027 118.730 118.700 0.095 0.000 2.467 152 N HA -0.080 4.662 4.740 0.003 0.000 0.184 152 N C -0.259 175.265 175.510 0.023 0.000 1.106 152 N CA 0.680 53.762 53.050 0.054 0.000 0.892 152 N CB 0.038 38.551 38.487 0.044 0.000 0.969 152 N HN 0.286 nan 8.380 nan 0.000 0.454 153 D N -0.032 120.366 120.400 -0.005 0.000 2.472 153 D HA 0.375 5.016 4.640 0.003 0.000 0.234 153 D C 0.783 177.054 176.300 -0.048 0.000 1.088 153 D CA -0.589 53.404 54.000 -0.013 0.000 0.882 153 D CB 0.953 41.747 40.800 -0.011 0.000 1.037 153 D HN -0.002 nan 8.370 nan 0.000 0.520 154 A N 2.861 125.660 122.820 -0.036 0.000 1.986 154 A HA -0.195 4.127 4.320 0.003 0.000 0.220 154 A C 2.122 179.611 177.584 -0.159 0.000 1.171 154 A CA 2.217 54.192 52.037 -0.104 0.000 0.640 154 A CB -0.867 18.097 19.000 -0.061 0.000 0.811 154 A HN 0.625 nan 8.150 nan 0.000 0.451 155 T N -0.371 114.189 114.554 0.010 0.000 2.812 155 T HA -0.231 4.121 4.350 0.003 0.000 0.264 155 T C 2.041 176.749 174.700 0.012 0.000 1.042 155 T CA 1.667 63.837 62.100 0.117 0.000 1.140 155 T CB -0.498 68.581 68.868 0.351 0.000 0.870 155 T HN 0.763 nan 8.240 nan 0.000 0.445 156 Q N 0.454 120.239 119.800 -0.026 0.000 2.119 156 Q HA -0.012 4.330 4.340 0.003 0.000 0.201 156 Q C 2.230 178.156 176.000 -0.123 0.000 0.972 156 Q CA 1.488 57.260 55.803 -0.052 0.000 0.847 156 Q CB -0.741 27.962 28.738 -0.058 0.000 0.903 156 Q HN 0.440 nan 8.270 nan 0.000 0.433 157 V N 1.032 120.824 119.914 -0.202 0.000 2.568 157 V HA -0.245 3.876 4.120 0.003 0.000 0.253 157 V C 2.130 178.129 176.094 -0.158 0.000 1.072 157 V CA 2.119 64.271 62.300 -0.247 0.000 1.084 157 V CB -0.496 31.128 31.823 -0.331 0.000 0.676 157 V HN 0.299 nan 8.190 nan 0.000 0.469 158 R N -0.230 120.102 120.500 -0.279 0.000 2.128 158 R HA 0.059 4.401 4.340 0.003 0.000 0.211 158 R C 1.604 177.850 176.300 -0.091 0.000 1.067 158 R CA 0.853 56.740 56.100 -0.354 0.000 1.010 158 R CB -0.301 29.355 30.300 -1.074 0.000 0.922 158 R HN 0.452 nan 8.270 nan 0.000 0.457 159 D N -1.233 119.173 120.400 0.010 0.000 2.360 159 D HA 0.113 4.755 4.640 0.003 0.000 0.210 159 D C -0.024 176.310 176.300 0.058 0.000 1.047 159 D CA 0.220 54.282 54.000 0.104 0.000 0.854 159 D CB 0.281 41.188 40.800 0.177 0.000 0.936 159 D HN 0.069 nan 8.370 nan 0.000 0.514 160 c N 0.520 119.125 118.600 0.009 0.000 2.407 160 c HA 0.493 5.064 4.570 0.003 0.000 0.366 160 c C 0.616 174.686 174.090 -0.034 0.000 1.213 160 c CA -1.007 55.316 56.329 -0.011 0.000 2.011 160 c CB 1.548 44.035 42.510 -0.037 0.000 2.306 160 c HN 0.045 nan 8.230 nan 0.000 0.527 161 R N 1.196 121.668 120.500 -0.047 0.000 2.248 161 R HA 0.314 4.656 4.340 0.003 0.000 0.328 161 R C -0.609 175.608 176.300 -0.138 0.000 1.067 161 R CA -0.472 55.584 56.100 -0.075 0.000 0.924 161 R CB 0.301 30.565 30.300 -0.060 0.000 1.013 161 R HN 0.497 nan 8.270 nan 0.000 0.454 162 L N 3.400 124.490 121.223 -0.223 0.000 2.530 162 L HA -0.046 4.296 4.340 0.003 0.000 0.273 162 L C -0.000 176.726 176.870 -0.239 0.000 1.141 162 L CA 0.913 55.566 54.840 -0.311 0.000 0.905 162 L CB 0.345 42.064 42.059 -0.565 0.000 1.202 162 L HN 0.763 nan 8.230 nan 0.000 0.473 163 S N 3.896 119.497 115.700 -0.165 0.000 3.521 163 S HA -0.186 4.285 4.470 0.003 0.000 0.362 163 S C 1.228 175.741 174.600 -0.145 0.000 1.044 163 S CA 1.180 59.292 58.200 -0.147 0.000 1.091 163 S CB -1.939 61.157 63.200 -0.173 0.000 0.908 163 S HN 1.829 nan 8.310 nan 0.000 0.473 164 G N -0.849 107.877 108.800 -0.122 0.000 2.176 164 G HA2 -0.298 3.664 3.960 0.003 0.000 0.253 164 G HA3 -0.298 3.664 3.960 0.003 0.000 0.253 164 G C 0.023 174.869 174.900 -0.091 0.000 0.979 164 G CA 0.101 45.145 45.100 -0.094 0.000 0.641 164 G HN 0.693 nan 8.290 nan 0.000 0.530 165 L N 1.465 122.606 121.223 -0.138 0.000 2.534 165 L HA 0.277 4.619 4.340 0.003 0.000 0.271 165 L C 1.360 178.208 176.870 -0.037 0.000 1.178 165 L CA -0.436 54.327 54.840 -0.129 0.000 0.907 165 L CB 0.530 42.371 42.059 -0.362 0.000 1.164 165 L HN 0.136 nan 8.230 nan 0.000 0.482 166 L N 3.698 124.928 121.223 0.012 0.000 2.584 166 L HA -0.063 4.278 4.340 0.003 0.000 0.272 166 L C 0.227 177.224 176.870 0.211 0.000 1.195 166 L CA 0.322 55.176 54.840 0.023 0.000 0.920 166 L CB 0.021 41.977 42.059 -0.172 0.000 1.173 166 L HN 0.570 nan 8.230 nan 0.000 0.489 167 D N 3.875 124.416 120.400 0.235 0.000 2.359 167 D HA 0.346 4.988 4.640 0.003 0.000 0.230 167 D C -0.233 176.206 176.300 0.231 0.000 1.118 167 D CA -0.378 53.749 54.000 0.212 0.000 0.844 167 D CB 0.807 41.680 40.800 0.121 0.000 1.059 167 D HN 0.248 nan 8.370 nan 0.000 0.493 168 L N 2.359 123.618 121.223 0.060 0.000 2.461 168 L HA 0.257 4.599 4.340 0.003 0.000 0.272 168 L C 0.713 177.508 176.870 -0.124 0.000 1.197 168 L CA -0.525 54.165 54.840 -0.249 0.000 0.836 168 L CB 0.716 42.558 42.059 -0.361 0.000 1.105 168 L HN 0.501 nan 8.230 nan 0.000 0.477 169 A N 4.878 127.586 122.820 -0.187 0.000 3.004 169 A HA 0.330 4.652 4.320 0.003 0.000 0.286 169 A C 1.012 178.588 177.584 -0.013 0.000 1.632 169 A CA -0.405 51.612 52.037 -0.034 0.000 1.339 169 A CB -0.495 18.505 19.000 -0.001 0.000 1.136 169 A HN 0.814 nan 8.150 nan 0.000 0.577 170 L N 1.214 122.451 121.223 0.023 0.000 2.633 170 L HA -0.060 4.281 4.340 0.003 0.000 0.235 170 L C 2.252 179.157 176.870 0.058 0.000 1.163 170 L CA 0.924 55.786 54.840 0.038 0.000 0.859 170 L CB -0.264 41.835 42.059 0.066 0.000 0.973 170 L HN 0.701 nan 8.230 nan 0.000 0.451 171 G N -0.045 108.794 108.800 0.065 0.000 2.712 171 G HA2 -0.051 3.911 3.960 0.003 0.000 0.212 171 G HA3 -0.051 3.911 3.960 0.003 0.000 0.212 171 G C 0.774 175.692 174.900 0.030 0.000 1.142 171 G CA -0.126 44.997 45.100 0.038 0.000 0.789 171 G HN 0.228 nan 8.290 nan 0.000 0.535 172 K N 0.622 121.050 120.400 0.045 0.000 2.172 172 K HA 0.189 4.511 4.320 0.003 0.000 0.276 172 K C 0.078 176.718 176.600 0.067 0.000 1.013 172 K CA -0.399 55.926 56.287 0.063 0.000 0.913 172 K CB 2.120 34.679 32.500 0.099 0.000 1.055 172 K HN -0.066 nan 8.250 nan 0.000 0.461 173 D N 1.433 121.873 120.400 0.067 0.000 2.178 173 D HA -0.223 4.418 4.640 0.003 0.000 0.201 173 D C 1.533 177.880 176.300 0.079 0.000 0.980 173 D CA 1.364 55.397 54.000 0.055 0.000 0.842 173 D CB 0.052 40.880 40.800 0.047 0.000 0.948 173 D HN 0.614 nan 8.370 nan 0.000 0.472 174 Y N 0.150 120.468 120.300 0.029 0.000 2.181 174 Y HA -0.153 4.400 4.550 0.004 0.000 0.288 174 Y C 2.012 177.966 175.900 0.090 0.000 1.146 174 Y CA 1.334 59.465 58.100 0.051 0.000 1.164 174 Y CB -0.375 38.123 38.460 0.062 0.000 0.982 174 Y HN -0.090 nan 8.280 nan 0.000 0.515 175 V N 0.888 120.871 119.914 0.115 0.000 2.307 175 V HA -0.289 3.833 4.120 0.003 0.000 0.245 175 V C 2.372 178.452 176.094 -0.022 0.000 1.045 175 V CA 2.236 64.581 62.300 0.075 0.000 1.024 175 V CB -0.631 31.213 31.823 0.035 0.000 0.651 175 V HN 0.332 nan 8.190 nan 0.000 0.449 176 R N 0.177 120.661 120.500 -0.025 0.000 2.103 176 R HA -0.166 4.176 4.340 0.003 0.000 0.242 176 R C 2.530 178.770 176.300 -0.100 0.000 1.142 176 R CA 1.849 57.917 56.100 -0.052 0.000 0.960 176 R CB -0.532 29.750 30.300 -0.031 0.000 0.858 176 R HN 0.476 nan 8.270 nan 0.000 0.439 177 S N 0.507 116.132 115.700 -0.125 0.000 2.368 177 S HA -0.059 4.412 4.470 0.003 0.000 0.224 177 S C 1.678 176.146 174.600 -0.220 0.000 1.029 177 S CA 0.929 59.033 58.200 -0.160 0.000 0.988 177 S CB 0.017 63.132 63.200 -0.142 0.000 0.838 177 S HN 0.170 nan 8.310 nan 0.000 0.462 178 K N 1.452 121.668 120.400 -0.306 0.000 2.057 178 K HA 0.101 4.422 4.320 0.003 0.000 0.207 178 K C 1.900 178.338 176.600 -0.270 0.000 1.049 178 K CA 0.962 57.076 56.287 -0.287 0.000 0.931 178 K CB -0.703 31.597 32.500 -0.333 0.000 0.714 178 K HN 0.398 nan 8.250 nan 0.000 0.440 179 I N 0.840 121.267 120.570 -0.239 0.000 2.252 179 I HA -0.227 3.944 4.170 0.003 0.000 0.245 179 I C 2.349 178.300 176.117 -0.277 0.000 1.102 179 I CA 1.053 62.153 61.300 -0.334 0.000 1.385 179 I CB -0.321 37.561 38.000 -0.197 0.000 1.064 179 I HN 0.024 nan 8.210 nan 0.000 0.414 180 A N 0.258 122.943 122.820 -0.226 0.000 1.902 180 A HA -0.275 4.047 4.320 0.003 0.000 0.217 180 A C 2.297 179.747 177.584 -0.223 0.000 1.181 180 A CA 1.950 53.851 52.037 -0.227 0.000 0.623 180 A CB -0.661 18.237 19.000 -0.171 0.000 0.818 180 A HN 0.492 nan 8.150 nan 0.000 0.443 181 E N -1.382 118.708 120.200 -0.182 0.000 2.058 181 E HA -0.275 4.076 4.350 0.003 0.000 0.194 181 E C 1.878 178.426 176.600 -0.086 0.000 0.997 181 E CA 1.762 58.081 56.400 -0.135 0.000 0.801 181 E CB -0.380 29.254 29.700 -0.111 0.000 0.746 181 E HN 0.720 nan 8.360 nan 0.000 0.450 182 Y N 0.741 120.880 120.300 -0.268 0.000 2.181 182 Y HA -0.178 4.373 4.550 0.003 0.000 0.288 182 Y C 2.031 177.837 175.900 -0.156 0.000 1.146 182 Y CA 1.918 59.884 58.100 -0.224 0.000 1.164 182 Y CB -0.323 37.792 38.460 -0.575 0.000 0.982 182 Y HN 0.046 nan 8.280 nan 0.000 0.515 183 M N 0.048 119.359 119.600 -0.482 0.000 2.229 183 M HA -0.198 4.284 4.480 0.003 0.000 0.264 183 M C 1.712 177.868 176.300 -0.239 0.000 1.063 183 M CA 1.405 56.380 55.300 -0.542 0.000 1.114 183 M CB -0.340 31.844 32.600 -0.693 0.000 1.387 183 M HN 0.237 nan 8.290 nan 0.000 0.420 184 N N -0.345 118.201 118.700 -0.256 0.000 2.188 184 N HA -0.168 4.574 4.740 0.003 0.000 0.184 184 N C 1.538 176.997 175.510 -0.085 0.000 1.018 184 N CA 1.143 54.009 53.050 -0.307 0.000 0.858 184 N CB -0.576 37.535 38.487 -0.626 0.000 0.989 184 N HN 0.556 nan 8.380 nan 0.000 0.426 185 H N 0.612 119.598 119.070 -0.140 0.000 2.319 185 H HA -0.031 4.527 4.556 0.003 0.000 0.299 185 H C 2.025 177.340 175.328 -0.021 0.000 1.092 185 H CA 1.164 57.185 56.048 -0.044 0.000 1.302 185 H CB 0.044 29.793 29.762 -0.022 0.000 1.373 185 H HN 0.078 nan 8.280 nan 0.000 0.497 186 L N 0.387 121.557 121.223 -0.089 0.000 2.017 186 L HA -0.212 4.130 4.340 0.003 0.000 0.208 186 L C 2.742 179.607 176.870 -0.009 0.000 1.073 186 L CA 1.107 55.879 54.840 -0.113 0.000 0.745 186 L CB -0.365 41.595 42.059 -0.165 0.000 0.894 186 L HN 0.374 nan 8.230 nan 0.000 0.432 187 I N 0.076 120.662 120.570 0.027 0.000 2.118 187 I HA -0.345 3.827 4.170 0.003 0.000 0.241 187 I C 2.090 178.263 176.117 0.093 0.000 1.070 187 I CA 1.490 62.807 61.300 0.028 0.000 1.327 187 I CB -0.448 37.584 38.000 0.053 0.000 1.034 187 I HN 0.313 nan 8.210 nan 0.000 0.405 188 D N 0.689 121.178 120.400 0.149 0.000 2.219 188 D HA -0.103 4.539 4.640 0.003 0.000 0.205 188 D C 2.183 178.607 176.300 0.206 0.000 0.970 188 D CA 1.118 55.239 54.000 0.201 0.000 0.851 188 D CB -0.172 40.765 40.800 0.229 0.000 0.943 188 D HN 0.381 nan 8.370 nan 0.000 0.488 189 I N -0.260 120.418 120.570 0.179 0.000 2.394 189 I HA -0.106 4.065 4.170 0.003 0.000 0.251 189 I C 1.686 177.928 176.117 0.208 0.000 1.136 189 I CA 1.366 62.771 61.300 0.175 0.000 1.425 189 I CB 0.101 38.174 38.000 0.121 0.000 1.079 189 I HN 0.178 nan 8.210 nan 0.000 0.425 190 G N -0.282 108.614 108.800 0.161 0.000 2.507 190 G HA2 -0.128 3.834 3.960 0.003 0.000 0.205 190 G HA3 -0.128 3.834 3.960 0.003 0.000 0.205 190 G C 0.115 174.989 174.900 -0.044 0.000 0.996 190 G CA -0.471 44.743 45.100 0.189 0.000 0.776 190 G HN 0.020 nan 8.290 nan 0.000 0.532 191 V N 1.282 121.102 119.914 -0.157 0.000 2.763 191 V HA 0.416 4.537 4.120 0.003 0.000 0.306 191 V C 1.672 177.484 176.094 -0.470 0.000 1.059 191 V CA 1.261 63.350 62.300 -0.352 0.000 1.138 191 V CB 1.542 33.141 31.823 -0.374 0.000 0.940 191 V HN 0.805 nan 8.190 nan 0.000 0.489 192 A N 3.212 125.668 122.820 -0.606 0.000 2.220 192 A HA 0.660 4.981 4.320 0.003 0.000 0.211 192 A C 0.901 178.260 177.584 -0.374 0.000 1.176 192 A CA 0.817 52.486 52.037 -0.613 0.000 0.834 192 A CB -0.015 18.674 19.000 -0.519 0.000 0.868 192 A HN 1.381 nan 8.150 nan 0.000 0.488 193 G N -1.948 106.561 108.800 -0.486 0.000 2.317 193 G HA2 0.452 4.414 3.960 0.003 0.000 0.293 193 G HA3 0.452 4.414 3.960 0.003 0.000 0.293 193 G C -1.619 172.897 174.900 -0.641 0.000 1.287 193 G CA -0.744 44.206 45.100 -0.250 0.000 0.850 193 G HN 0.240 nan 8.290 nan 0.000 0.515 194 F N -0.222 119.701 119.950 -0.044 0.000 2.591 194 F HA 0.668 5.197 4.527 0.003 0.000 0.309 194 F C 0.248 175.643 175.800 -0.675 0.000 1.098 194 F CA -0.886 56.969 58.000 -0.241 0.000 0.937 194 F CB 2.433 41.300 39.000 -0.223 0.000 1.250 194 F HN 0.445 nan 8.300 nan 0.000 0.447 195 R N 3.729 123.897 120.500 -0.555 0.000 2.202 195 R HA 0.417 4.758 4.340 0.003 0.000 0.334 195 R C -1.150 174.981 176.300 -0.282 0.000 1.036 195 R CA -0.366 55.214 56.100 -0.867 0.000 0.878 195 R CB 0.359 30.318 30.300 -0.568 0.000 1.067 195 R HN 0.581 nan 8.270 nan 0.000 0.457 196 I N 4.494 124.923 120.570 -0.234 0.000 2.291 196 I HA 0.058 4.229 4.170 0.003 0.000 0.292 196 I C 0.338 176.439 176.117 -0.025 0.000 1.064 196 I CA -0.583 60.660 61.300 -0.095 0.000 1.269 196 I CB 0.344 38.289 38.000 -0.091 0.000 1.418 196 I HN 0.608 nan 8.210 nan 0.000 0.485 197 D N 5.629 126.055 120.400 0.045 0.000 2.414 197 D HA 0.309 4.950 4.640 0.003 0.000 0.242 197 D C 0.978 177.347 176.300 0.115 0.000 1.129 197 D CA 0.439 54.512 54.000 0.122 0.000 0.885 197 D CB 0.836 41.777 40.800 0.236 0.000 1.198 197 D HN 0.778 nan 8.370 nan 0.000 0.437 198 A N 2.731 125.635 122.820 0.140 0.000 2.822 198 A HA -0.240 4.081 4.320 0.003 0.000 0.287 198 A C 1.840 179.492 177.584 0.114 0.000 1.479 198 A CA 1.169 53.333 52.037 0.212 0.000 0.779 198 A CB -2.161 17.040 19.000 0.334 0.000 1.022 198 A HN 0.457 nan 8.150 nan 0.000 0.532 199 S N -0.614 115.063 115.700 -0.039 0.000 2.400 199 S HA -0.181 4.290 4.470 0.003 0.000 0.232 199 S C 1.820 176.252 174.600 -0.280 0.000 1.025 199 S CA 1.601 59.700 58.200 -0.169 0.000 0.993 199 S CB -0.169 62.823 63.200 -0.347 0.000 0.808 199 S HN 0.867 nan 8.310 nan 0.000 0.478 200 K N 0.783 120.965 120.400 -0.364 0.000 2.152 200 K HA -0.166 4.156 4.320 0.003 0.000 0.206 200 K C 1.184 177.547 176.600 -0.395 0.000 1.048 200 K CA 1.284 57.336 56.287 -0.392 0.000 0.933 200 K CB -0.155 32.066 32.500 -0.464 0.000 0.721 200 K HN 0.476 nan 8.250 nan 0.000 0.447 201 H N -0.439 118.598 119.070 -0.054 0.000 2.543 201 H HA 0.147 4.704 4.556 0.003 0.000 0.269 201 H C 0.043 175.310 175.328 -0.102 0.000 1.005 201 H CA 0.479 56.478 56.048 -0.080 0.000 1.146 201 H CB -0.034 29.716 29.762 -0.020 0.000 1.353 201 H HN 0.202 nan 8.280 nan 0.000 0.595 202 M N -0.413 119.177 119.600 -0.016 0.000 2.530 202 M HA 0.192 4.674 4.480 0.003 0.000 0.307 202 M C -1.047 175.246 176.300 -0.011 0.000 1.161 202 M CA -0.852 54.451 55.300 0.005 0.000 0.903 202 M CB 2.379 35.042 32.600 0.106 0.000 1.711 202 M HN -0.018 nan 8.290 nan 0.000 0.451 203 W N 2.479 123.828 121.300 0.081 0.000 2.251 203 W HA 0.198 4.860 4.660 0.002 0.000 0.327 203 W C -1.772 174.738 176.519 -0.015 0.000 1.361 203 W CA -0.909 56.443 57.345 0.012 0.000 1.234 203 W CB -0.255 29.199 29.460 -0.010 0.000 1.212 203 W HN 0.488 nan 8.180 nan 0.000 0.557 204 P HA -0.227 nan 4.420 nan 0.000 0.216 204 P C 1.761 179.084 177.300 0.038 0.000 1.150 204 P CA 2.495 65.532 63.100 -0.105 0.000 0.843 204 P CB 0.083 31.552 31.700 -0.385 0.000 0.787 205 G N -0.460 108.389 108.800 0.082 0.000 2.422 205 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 205 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 205 G C 1.226 176.167 174.900 0.068 0.000 1.146 205 G CA 0.844 45.976 45.100 0.054 0.000 0.769 205 G HN 0.189 nan 8.290 nan 0.000 0.547 206 D N 0.604 121.085 120.400 0.136 0.000 2.117 206 D HA -0.038 4.603 4.640 0.003 0.000 0.198 206 D C 2.590 178.931 176.300 0.068 0.000 0.982 206 D CA 0.327 54.391 54.000 0.107 0.000 0.828 206 D CB -0.162 40.739 40.800 0.169 0.000 0.967 206 D HN 0.358 nan 8.370 nan 0.000 0.464 207 I N 1.143 121.766 120.570 0.089 0.000 2.127 207 I HA -0.295 3.876 4.170 0.003 0.000 0.241 207 I C 2.509 178.638 176.117 0.019 0.000 1.075 207 I CA 1.178 62.509 61.300 0.052 0.000 1.334 207 I CB -0.290 37.772 38.000 0.103 0.000 1.040 207 I HN -0.013 nan 8.210 nan 0.000 0.405 208 K N 1.515 121.933 120.400 0.030 0.000 2.034 208 K HA -0.274 4.048 4.320 0.003 0.000 0.214 208 K C 2.166 178.762 176.600 -0.006 0.000 1.051 208 K CA 2.040 58.333 56.287 0.011 0.000 0.931 208 K CB -0.217 32.293 32.500 0.017 0.000 0.715 208 K HN 0.331 nan 8.250 nan 0.000 0.446 209 A N 1.081 123.900 122.820 -0.002 0.000 1.972 209 A HA -0.106 4.216 4.320 0.003 0.000 0.219 209 A C 2.100 179.666 177.584 -0.030 0.000 1.169 209 A CA 1.369 53.399 52.037 -0.012 0.000 0.635 209 A CB -0.429 18.567 19.000 -0.006 0.000 0.810 209 A HN 0.396 nan 8.150 nan 0.000 0.446 210 I N -0.452 120.095 120.570 -0.040 0.000 2.233 210 I HA -0.208 3.963 4.170 0.003 0.000 0.243 210 I C 2.221 178.279 176.117 -0.099 0.000 1.093 210 I CA 0.961 62.214 61.300 -0.078 0.000 1.380 210 I CB -0.242 37.701 38.000 -0.094 0.000 1.067 210 I HN 0.282 nan 8.210 nan 0.000 0.413 211 L N 0.171 121.343 121.223 -0.085 0.000 2.131 211 L HA -0.212 4.130 4.340 0.003 0.000 0.210 211 L C 1.916 178.751 176.870 -0.057 0.000 1.092 211 L CA 0.964 55.751 54.840 -0.089 0.000 0.759 211 L CB -0.755 41.263 42.059 -0.068 0.000 0.903 211 L HN 0.260 nan 8.230 nan 0.000 0.435 212 D N 0.658 121.035 120.400 -0.038 0.000 2.221 212 D HA -0.158 4.484 4.640 0.003 0.000 0.204 212 D C 1.835 178.124 176.300 -0.018 0.000 0.982 212 D CA 1.192 55.180 54.000 -0.020 0.000 0.857 212 D CB -0.008 40.785 40.800 -0.013 0.000 0.934 212 D HN 0.343 nan 8.370 nan 0.000 0.475 213 K N -0.184 120.193 120.400 -0.038 0.000 2.444 213 K HA 0.151 4.473 4.320 0.003 0.000 0.193 213 K C 0.537 177.116 176.600 -0.035 0.000 1.024 213 K CA -0.079 56.189 56.287 -0.033 0.000 1.077 213 K CB 0.515 32.980 32.500 -0.058 0.000 0.833 213 K HN 0.097 nan 8.250 nan 0.000 0.517 214 L N 1.377 122.574 121.223 -0.045 0.000 2.371 214 L HA 0.155 4.497 4.340 0.003 0.000 0.272 214 L C 0.669 177.581 176.870 0.070 0.000 1.124 214 L CA -0.483 54.325 54.840 -0.054 0.000 0.816 214 L CB 0.446 42.463 42.059 -0.068 0.000 1.129 214 L HN 0.209 nan 8.230 nan 0.000 0.448 215 H N 1.059 120.122 119.070 -0.011 0.000 2.730 215 H HA 0.055 4.613 4.556 0.003 0.000 0.376 215 H C -0.152 175.174 175.328 -0.004 0.000 1.299 215 H CA -0.563 55.484 56.048 -0.002 0.000 1.447 215 H CB 0.543 30.310 29.762 0.008 0.000 1.493 215 H HN 0.591 nan 8.280 nan 0.000 0.619 216 N N 0.192 118.971 118.700 0.131 0.000 2.467 216 N HA 0.095 4.837 4.740 0.003 0.000 0.262 216 N C -0.285 175.258 175.510 0.055 0.000 1.234 216 N CA -0.597 52.489 53.050 0.060 0.000 0.952 216 N CB 0.748 39.257 38.487 0.037 0.000 1.158 216 N HN 0.208 nan 8.380 nan 0.000 0.463 217 L N 1.192 122.399 121.223 -0.027 0.000 2.492 217 L HA -0.020 4.322 4.340 0.003 0.000 0.280 217 L C 1.076 178.008 176.870 0.103 0.000 1.240 217 L CA -0.116 54.660 54.840 -0.107 0.000 0.831 217 L CB 0.049 41.796 42.059 -0.520 0.000 1.100 217 L HN 0.641 nan 8.230 nan 0.000 0.505 218 N N 1.258 120.095 118.700 0.227 0.000 2.374 218 N HA -0.102 4.640 4.740 0.003 0.000 0.269 218 N C 0.929 176.626 175.510 0.311 0.000 1.310 218 N CA 0.342 53.574 53.050 0.302 0.000 0.877 218 N CB 0.828 39.572 38.487 0.428 0.000 1.096 218 N HN 0.654 nan 8.380 nan 0.000 0.484 219 S N 2.737 118.513 115.700 0.127 0.000 2.603 219 S HA 0.006 4.478 4.470 0.003 0.000 0.229 219 S C 1.117 175.695 174.600 -0.037 0.000 0.972 219 S CA 0.113 58.355 58.200 0.070 0.000 0.935 219 S CB 0.032 63.248 63.200 0.026 0.000 0.769 219 S HN 0.563 nan 8.310 nan 0.000 0.536 220 N N 0.281 118.882 118.700 -0.166 0.000 2.376 220 N HA 0.051 4.793 4.740 0.003 0.000 0.177 220 N C 0.673 175.911 175.510 -0.453 0.000 1.024 220 N CA 0.879 53.683 53.050 -0.410 0.000 0.893 220 N CB -0.034 37.979 38.487 -0.791 0.000 0.980 220 N HN 0.600 nan 8.380 nan 0.000 0.439 221 W N -0.269 120.970 121.300 -0.101 0.000 2.901 221 W HA 0.301 4.962 4.660 0.003 0.000 0.281 221 W C -0.124 176.042 176.519 -0.589 0.000 1.167 221 W CA -0.174 56.930 57.345 -0.401 0.000 1.506 221 W CB 0.080 29.142 29.460 -0.664 0.000 0.985 221 W HN -0.176 nan 8.180 nan 0.000 0.590 222 F N 0.992 121.048 119.950 0.177 0.000 2.546 222 F HA 0.457 4.985 4.527 0.003 0.000 0.320 222 F C -1.854 173.978 175.800 0.055 0.000 1.076 222 F CA -2.720 55.342 58.000 0.104 0.000 0.928 222 F CB 0.260 39.315 39.000 0.092 0.000 1.189 222 F HN -0.443 nan 8.300 nan 0.000 0.465 223 P HA 0.017 nan 4.420 nan 0.000 0.271 223 P C -0.650 176.718 177.300 0.113 0.000 1.233 223 P CA -0.325 62.846 63.100 0.119 0.000 0.789 223 P CB 0.540 32.297 31.700 0.094 0.000 0.951 224 E N 0.363 120.604 120.200 0.068 0.000 2.413 224 E HA 0.297 4.649 4.350 0.003 0.000 0.263 224 E C 1.278 177.908 176.600 0.051 0.000 1.015 224 E CA 1.353 57.784 56.400 0.052 0.000 0.916 224 E CB -0.600 29.118 29.700 0.030 0.000 0.947 224 E HN 0.719 nan 8.360 nan 0.000 0.440 225 G N 2.886 111.712 108.800 0.043 0.000 2.179 225 G HA2 -0.292 3.669 3.960 0.003 0.000 0.260 225 G HA3 -0.292 3.669 3.960 0.003 0.000 0.260 225 G C 0.192 175.115 174.900 0.039 0.000 0.977 225 G CA 0.283 45.405 45.100 0.037 0.000 0.641 225 G HN 0.574 nan 8.290 nan 0.000 0.533 226 S N 1.491 117.222 115.700 0.050 0.000 2.537 226 S HA 0.405 4.877 4.470 0.003 0.000 0.286 226 S C 0.543 175.135 174.600 -0.013 0.000 1.299 226 S CA 0.223 58.442 58.200 0.032 0.000 1.067 226 S CB 0.911 64.147 63.200 0.060 0.000 0.864 226 S HN 0.459 nan 8.310 nan 0.000 0.494 227 K N 3.125 123.516 120.400 -0.015 0.000 2.156 227 K HA 0.411 4.733 4.320 0.003 0.000 0.254 227 K C -2.818 173.763 176.600 -0.031 0.000 0.950 227 K CA -2.390 53.885 56.287 -0.019 0.000 0.849 227 K CB 0.860 33.356 32.500 -0.007 0.000 1.100 227 K HN 0.242 nan 8.250 nan 0.000 0.434 228 P HA -0.070 nan 4.420 nan 0.000 0.264 228 P C -0.525 176.852 177.300 0.129 0.000 1.193 228 P CA -0.061 63.053 63.100 0.023 0.000 0.763 228 P CB 0.147 31.944 31.700 0.162 0.000 0.810 229 F N 5.108 125.050 119.950 -0.013 0.000 2.538 229 F HA 0.179 4.708 4.527 0.003 0.000 0.371 229 F C -0.201 175.637 175.800 0.063 0.000 1.087 229 F CA -0.318 57.690 58.000 0.013 0.000 1.250 229 F CB -0.106 38.935 39.000 0.068 0.000 1.110 229 F HN 0.132 nan 8.300 nan 0.000 0.570 230 I N 8.513 128.943 120.570 -0.232 0.000 2.436 230 I HA 0.205 4.377 4.170 0.003 0.000 0.289 230 I C -1.134 174.737 176.117 -0.411 0.000 1.010 230 I CA -0.776 60.359 61.300 -0.276 0.000 1.098 230 I CB 1.187 39.113 38.000 -0.123 0.000 1.266 230 I HN 0.562 nan 8.210 nan 0.000 0.434 231 Y N 3.414 123.411 120.300 -0.506 0.000 2.346 231 Y HA 0.718 5.270 4.550 0.003 0.000 0.332 231 Y C -0.685 175.121 175.900 -0.156 0.000 0.985 231 Y CA -1.139 56.740 58.100 -0.368 0.000 1.112 231 Y CB 1.000 39.163 38.460 -0.494 0.000 1.170 231 Y HN 0.489 nan 8.280 nan 0.000 0.447 232 Q N 2.689 122.509 119.800 0.032 0.000 2.271 232 Q HA 0.217 4.559 4.340 0.003 0.000 0.258 232 Q C -0.731 175.286 176.000 0.027 0.000 0.936 232 Q CA -0.800 54.992 55.803 -0.019 0.000 0.909 232 Q CB 2.084 30.800 28.738 -0.036 0.000 1.253 232 Q HN 0.751 nan 8.270 nan 0.000 0.440 233 E N 3.021 123.232 120.200 0.018 0.000 2.070 233 E HA 0.210 4.562 4.350 0.003 0.000 0.282 233 E C -1.362 175.249 176.600 0.020 0.000 1.104 233 E CA -0.218 56.256 56.400 0.123 0.000 0.876 233 E CB 0.441 30.222 29.700 0.135 0.000 1.055 233 E HN 0.308 nan 8.360 nan 0.000 0.401 234 V N 6.881 126.839 119.914 0.074 0.000 2.525 234 V HA 0.314 4.436 4.120 0.003 0.000 0.299 234 V C -0.030 176.100 176.094 0.060 0.000 1.034 234 V CA -0.707 61.554 62.300 -0.065 0.000 0.863 234 V CB 1.622 33.324 31.823 -0.200 0.000 0.999 234 V HN 0.619 nan 8.190 nan 0.000 0.423 235 I N 4.259 124.734 120.570 -0.158 0.000 2.291 235 I HA 0.378 4.550 4.170 0.003 0.000 0.292 235 I C -0.507 175.544 176.117 -0.110 0.000 1.064 235 I CA 0.315 61.437 61.300 -0.297 0.000 1.269 235 I CB 0.795 38.418 38.000 -0.628 0.000 1.418 235 I HN 0.618 nan 8.210 nan 0.000 0.485 236 D N 7.382 127.789 120.400 0.012 0.000 2.358 236 D HA 0.277 4.918 4.640 0.003 0.000 0.253 236 D C 0.029 176.354 176.300 0.042 0.000 1.288 236 D CA -0.381 53.629 54.000 0.016 0.000 0.950 236 D CB 1.008 41.831 40.800 0.039 0.000 1.197 236 D HN 0.379 nan 8.370 nan 0.000 0.550 237 L N 2.558 123.792 121.223 0.019 0.000 2.653 237 L HA 0.548 4.889 4.340 0.003 0.000 0.231 237 L C 1.161 178.055 176.870 0.039 0.000 1.153 237 L CA 0.036 54.900 54.840 0.040 0.000 0.933 237 L CB -0.482 41.595 42.059 0.031 0.000 1.175 237 L HN 0.606 nan 8.230 nan 0.000 0.473 238 G N -0.789 108.029 108.800 0.030 0.000 2.612 238 G HA2 0.183 4.145 3.960 0.003 0.000 0.686 238 G HA3 0.183 4.145 3.960 0.003 0.000 0.686 238 G C 0.424 175.331 174.900 0.012 0.000 1.274 238 G CA -0.437 44.679 45.100 0.026 0.000 0.849 238 G HN 0.432 nan 8.290 nan 0.000 0.595 239 G N -0.941 107.866 108.800 0.012 0.000 2.162 239 G HA2 -0.110 3.852 3.960 0.003 0.000 0.260 239 G HA3 -0.110 3.852 3.960 0.003 0.000 0.260 239 G C 0.215 175.122 174.900 0.012 0.000 0.976 239 G CA 1.734 46.839 45.100 0.009 0.000 0.655 239 G HN 1.226 nan 8.290 nan 0.000 0.533 240 E N -0.468 119.741 120.200 0.015 0.000 2.320 240 E HA 0.473 4.825 4.350 0.003 0.000 0.264 240 E C -1.692 174.923 176.600 0.025 0.000 0.923 240 E CA -1.867 54.548 56.400 0.026 0.000 0.796 240 E CB 1.896 31.615 29.700 0.032 0.000 1.262 240 E HN 0.017 nan 8.360 nan 0.000 0.428 241 P HA 0.033 nan 4.420 nan 0.000 0.225 241 P C 0.028 177.337 177.300 0.015 0.000 1.156 241 P CA 0.914 64.026 63.100 0.020 0.000 0.787 241 P CB 0.340 32.051 31.700 0.020 0.000 0.802 242 I N -0.158 120.422 120.570 0.017 0.000 2.428 242 I HA 0.230 4.402 4.170 0.003 0.000 0.296 242 I C 0.494 176.635 176.117 0.041 0.000 0.985 242 I CA -0.597 60.720 61.300 0.028 0.000 1.260 242 I CB 1.294 39.308 38.000 0.023 0.000 1.389 242 I HN -0.300 nan 8.210 nan 0.000 0.484 243 K N 3.107 123.539 120.400 0.053 0.000 2.426 243 K HA 0.404 4.726 4.320 0.003 0.000 0.251 243 K C 0.458 177.095 176.600 0.062 0.000 0.941 243 K CA -0.670 55.635 56.287 0.029 0.000 0.808 243 K CB 2.000 34.487 32.500 -0.021 0.000 1.265 243 K HN 0.429 nan 8.250 nan 0.000 0.432 244 S N 0.480 116.203 115.700 0.038 0.000 2.374 244 S HA -0.226 4.246 4.470 0.003 0.000 0.227 244 S C 1.894 176.358 174.600 -0.226 0.000 1.037 244 S CA 2.182 60.410 58.200 0.048 0.000 1.024 244 S CB -0.326 62.946 63.200 0.121 0.000 0.861 244 S HN 0.822 nan 8.310 nan 0.000 0.456 245 S N 1.976 117.348 115.700 -0.547 0.000 2.440 245 S HA -0.175 4.297 4.470 0.003 0.000 0.238 245 S C 1.114 175.259 174.600 -0.759 0.000 1.010 245 S CA 1.276 58.661 58.200 -1.359 0.000 0.972 245 S CB -0.543 62.233 63.200 -0.706 0.000 0.774 245 S HN 0.372 nan 8.310 nan 0.000 0.501 246 D N 0.524 120.729 120.400 -0.324 0.000 2.309 246 D HA -0.051 4.591 4.640 0.003 0.000 0.212 246 D C 0.620 176.660 176.300 -0.432 0.000 0.968 246 D CA 0.981 54.790 54.000 -0.317 0.000 0.882 246 D CB -0.296 40.300 40.800 -0.340 0.000 0.918 246 D HN 0.662 nan 8.370 nan 0.000 0.503 247 Y N -1.232 118.982 120.300 -0.144 0.000 2.467 247 Y HA 0.136 4.687 4.550 0.003 0.000 0.250 247 Y C 1.408 177.430 175.900 0.204 0.000 1.155 247 Y CA -0.458 57.656 58.100 0.025 0.000 1.249 247 Y CB 0.020 38.507 38.460 0.046 0.000 1.146 247 Y HN -0.173 nan 8.280 nan 0.000 0.524 248 F N -0.055 120.015 119.950 0.201 0.000 2.269 248 F HA -0.063 4.466 4.527 0.003 0.000 0.301 248 F C 2.294 178.254 175.800 0.267 0.000 1.082 248 F CA 0.950 59.080 58.000 0.216 0.000 1.360 248 F CB -1.237 37.841 39.000 0.131 0.000 1.041 248 F HN 0.113 nan 8.300 nan 0.000 0.512 249 G N -0.577 108.437 108.800 0.357 0.000 2.509 249 G HA2 -0.207 3.755 3.960 0.003 0.000 0.218 249 G HA3 -0.207 3.755 3.960 0.003 0.000 0.218 249 G C 1.533 176.561 174.900 0.214 0.000 1.124 249 G CA 0.579 45.838 45.100 0.266 0.000 0.776 249 G HN 0.270 nan 8.290 nan 0.000 0.547 250 N N 0.037 118.859 118.700 0.203 0.000 2.368 250 N HA 0.256 4.997 4.740 0.003 0.000 0.178 250 N C 1.071 176.567 175.510 -0.023 0.000 1.076 250 N CA 0.951 54.051 53.050 0.083 0.000 0.889 250 N CB 1.392 39.947 38.487 0.113 0.000 1.040 250 N HN 0.433 nan 8.380 nan 0.000 0.463 251 G N -0.181 108.679 108.800 0.099 0.000 2.368 251 G HA2 0.098 4.059 3.960 0.003 0.000 0.269 251 G HA3 0.098 4.059 3.960 0.003 0.000 0.269 251 G C -1.285 173.807 174.900 0.321 0.000 1.291 251 G CA -0.904 44.192 45.100 -0.007 0.000 0.903 251 G HN -0.046 nan 8.290 nan 0.000 0.483 252 R N -1.139 119.478 120.500 0.195 0.000 2.726 252 R HA 0.595 4.937 4.340 0.003 0.000 0.272 252 R C -0.585 175.834 176.300 0.198 0.000 1.097 252 R CA -0.230 55.982 56.100 0.188 0.000 1.198 252 R CB 1.055 31.403 30.300 0.079 0.000 1.114 252 R HN 0.347 nan 8.270 nan 0.000 0.550 253 V N 0.468 120.516 119.914 0.223 0.000 2.841 253 V HA 0.157 4.279 4.120 0.003 0.000 0.310 253 V C -0.043 176.169 176.094 0.197 0.000 1.090 253 V CA -1.039 61.400 62.300 0.232 0.000 0.930 253 V CB 2.124 34.147 31.823 0.333 0.000 1.014 253 V HN 0.970 nan 8.190 nan 0.000 0.425 254 T N 0.432 115.114 114.554 0.213 0.000 2.928 254 T HA 0.256 4.607 4.350 0.003 0.000 0.305 254 T C -0.077 174.730 174.700 0.178 0.000 1.035 254 T CA -0.188 62.047 62.100 0.225 0.000 1.145 254 T CB 0.843 69.869 68.868 0.263 0.000 0.963 254 T HN 0.722 nan 8.240 nan 0.000 0.545 255 E N 2.076 122.279 120.200 0.004 0.000 2.079 255 E HA 0.311 4.663 4.350 0.003 0.000 0.252 255 E C -0.347 176.079 176.600 -0.291 0.000 0.992 255 E CA -0.904 55.449 56.400 -0.079 0.000 0.829 255 E CB -0.613 29.029 29.700 -0.097 0.000 1.158 255 E HN 0.653 nan 8.360 nan 0.000 0.435 256 F N 2.369 122.255 119.950 -0.106 0.000 2.546 256 F HA 0.001 4.530 4.527 0.003 0.000 0.298 256 F C 1.679 177.359 175.800 -0.199 0.000 1.120 256 F CA 0.764 58.686 58.000 -0.129 0.000 1.456 256 F CB 0.158 39.179 39.000 0.036 0.000 1.088 256 F HN 0.384 nan 8.300 nan 0.000 0.572 257 K N -1.065 119.253 120.400 -0.137 0.000 2.211 257 K HA -0.201 4.120 4.320 0.003 0.000 0.203 257 K C 1.758 178.079 176.600 -0.466 0.000 1.050 257 K CA 1.007 57.154 56.287 -0.233 0.000 0.945 257 K CB -0.358 31.965 32.500 -0.296 0.000 0.732 257 K HN 0.255 nan 8.250 nan 0.000 0.451 258 Y N 1.246 121.035 120.300 -0.852 0.000 2.070 258 Y HA -0.228 4.323 4.550 0.003 0.000 0.280 258 Y C 2.364 178.116 175.900 -0.246 0.000 1.148 258 Y CA 2.082 59.710 58.100 -0.787 0.000 1.125 258 Y CB -0.642 37.394 38.460 -0.707 0.000 0.975 258 Y HN 0.039 nan 8.280 nan 0.000 0.492 259 G N -0.987 107.774 108.800 -0.065 0.000 2.464 259 G HA2 -0.096 3.866 3.960 0.003 0.000 0.217 259 G HA3 -0.096 3.866 3.960 0.003 0.000 0.217 259 G C 1.737 176.650 174.900 0.021 0.000 1.138 259 G CA 0.661 45.770 45.100 0.016 0.000 0.793 259 G HN 0.608 nan 8.290 nan 0.000 0.539 260 A N 1.133 123.968 122.820 0.025 0.000 1.877 260 A HA 0.016 4.338 4.320 0.003 0.000 0.216 260 A C 2.382 180.017 177.584 0.085 0.000 1.186 260 A CA 1.736 53.818 52.037 0.076 0.000 0.620 260 A CB -0.252 18.807 19.000 0.097 0.000 0.822 260 A HN 0.187 nan 8.150 nan 0.000 0.443 261 K N -0.678 119.791 120.400 0.116 0.000 2.057 261 K HA -0.057 4.265 4.320 0.003 0.000 0.206 261 K C 1.903 178.518 176.600 0.026 0.000 1.050 261 K CA 1.109 57.518 56.287 0.205 0.000 0.935 261 K CB -0.808 31.955 32.500 0.438 0.000 0.715 261 K HN 0.431 nan 8.250 nan 0.000 0.439 262 L N 0.987 122.167 121.223 -0.072 0.000 2.083 262 L HA -0.042 4.300 4.340 0.003 0.000 0.209 262 L C 2.092 178.787 176.870 -0.291 0.000 1.083 262 L CA 2.065 56.676 54.840 -0.382 0.000 0.752 262 L CB -1.040 40.763 42.059 -0.426 0.000 0.899 262 L HN 0.208 nan 8.230 nan 0.000 0.433 263 G N -1.856 106.854 108.800 -0.150 0.000 2.421 263 G HA2 -0.248 3.714 3.960 0.003 0.000 0.216 263 G HA3 -0.248 3.714 3.960 0.003 0.000 0.216 263 G C 1.428 176.197 174.900 -0.219 0.000 1.171 263 G CA 1.164 46.169 45.100 -0.158 0.000 0.775 263 G HN 0.423 nan 8.290 nan 0.000 0.543 264 T N 1.020 115.517 114.554 -0.094 0.000 2.652 264 T HA -0.157 4.195 4.350 0.003 0.000 0.267 264 T C 2.537 177.182 174.700 -0.092 0.000 1.039 264 T CA 1.440 63.526 62.100 -0.024 0.000 1.153 264 T CB -0.426 68.528 68.868 0.143 0.000 0.863 264 T HN 0.055 nan 8.240 nan 0.000 0.428 265 V N 1.722 121.566 119.914 -0.117 0.000 2.255 265 V HA -0.154 3.968 4.120 0.003 0.000 0.247 265 V C 2.483 178.404 176.094 -0.289 0.000 1.051 265 V CA 1.373 63.562 62.300 -0.186 0.000 1.018 265 V CB -0.574 31.056 31.823 -0.323 0.000 0.641 265 V HN 0.426 nan 8.190 nan 0.000 0.445 266 I N -0.218 120.137 120.570 -0.359 0.000 2.493 266 I HA -0.111 4.060 4.170 0.003 0.000 0.254 266 I C 2.436 178.356 176.117 -0.328 0.000 1.160 266 I CA 1.399 62.487 61.300 -0.353 0.000 1.445 266 I CB -1.157 36.636 38.000 -0.344 0.000 1.086 266 I HN 0.317 nan 8.210 nan 0.000 0.433 267 R N 0.943 121.183 120.500 -0.432 0.000 2.307 267 R HA 0.001 4.342 4.340 0.003 0.000 0.199 267 R C 0.295 176.341 176.300 -0.423 0.000 1.000 267 R CA -0.004 55.726 56.100 -0.617 0.000 1.023 267 R CB 0.022 29.507 30.300 -1.358 0.000 0.908 267 R HN 0.229 nan 8.270 nan 0.000 0.473 268 K N -0.462 119.797 120.400 -0.236 0.000 3.096 268 K HA -0.171 4.151 4.320 0.003 0.000 0.266 268 K C -0.917 175.786 176.600 0.171 0.000 1.043 268 K CA 0.454 56.709 56.287 -0.054 0.000 0.758 268 K CB -0.941 31.530 32.500 -0.049 0.000 1.260 268 K HN 0.145 nan 8.250 nan 0.000 0.481 269 W N 0.677 121.964 121.300 -0.022 0.000 2.332 269 W HA 0.323 4.985 4.660 0.003 0.000 0.351 269 W C 1.338 177.865 176.519 0.015 0.000 1.195 269 W CA -1.100 56.242 57.345 -0.004 0.000 1.334 269 W CB 0.030 29.489 29.460 -0.002 0.000 1.206 269 W HN 0.269 nan 8.180 nan 0.000 0.637 270 N N 0.067 118.903 118.700 0.225 0.000 2.714 270 N HA -0.255 4.486 4.740 0.003 0.000 0.250 270 N C 0.933 176.519 175.510 0.125 0.000 1.117 270 N CA 0.786 53.917 53.050 0.135 0.000 0.719 270 N CB -0.859 37.720 38.487 0.153 0.000 1.081 270 N HN 0.922 nan 8.380 nan 0.000 0.557 271 G N -0.971 107.902 108.800 0.121 0.000 2.184 271 G HA2 -0.301 3.661 3.960 0.003 0.000 0.264 271 G HA3 -0.301 3.661 3.960 0.003 0.000 0.264 271 G C -0.140 174.852 174.900 0.153 0.000 0.975 271 G CA 0.688 45.859 45.100 0.118 0.000 0.642 271 G HN 0.508 nan 8.290 nan 0.000 0.536 272 E N 0.905 121.195 120.200 0.150 0.000 2.366 272 E HA 0.487 4.839 4.350 0.003 0.000 0.266 272 E C 0.643 177.189 176.600 -0.091 0.000 1.051 272 E CA 0.261 56.747 56.400 0.144 0.000 0.884 272 E CB 1.083 30.892 29.700 0.181 0.000 1.006 272 E HN 0.777 nan 8.360 nan 0.000 0.417 273 K N 0.960 121.154 120.400 -0.343 0.000 2.532 273 K HA 0.347 4.669 4.320 0.003 0.000 0.265 273 K C 0.615 176.981 176.600 -0.390 0.000 0.948 273 K CA -0.776 55.242 56.287 -0.448 0.000 0.842 273 K CB 1.165 33.317 32.500 -0.580 0.000 1.392 273 K HN 0.236 nan 8.250 nan 0.000 0.436 274 M N 1.311 120.725 119.600 -0.310 0.000 2.195 274 M HA -0.196 4.285 4.480 0.003 0.000 0.260 274 M C 1.767 178.036 176.300 -0.050 0.000 1.066 274 M CA 2.427 57.567 55.300 -0.268 0.000 1.089 274 M CB -0.278 32.140 32.600 -0.304 0.000 1.377 274 M HN 0.880 nan 8.290 nan 0.000 0.411 275 S N -0.561 115.111 115.700 -0.048 0.000 2.442 275 S HA -0.151 4.320 4.470 0.003 0.000 0.236 275 S C 1.452 176.254 174.600 0.337 0.000 1.007 275 S CA 0.771 59.098 58.200 0.213 0.000 0.965 275 S CB -0.730 62.518 63.200 0.080 0.000 0.773 275 S HN 0.450 nan 8.310 nan 0.000 0.504 276 Y N 1.745 122.125 120.300 0.133 0.000 2.509 276 Y HA 0.270 4.822 4.550 0.003 0.000 0.293 276 Y C 1.863 177.946 175.900 0.305 0.000 1.133 276 Y CA -0.713 57.489 58.100 0.170 0.000 1.283 276 Y CB -0.898 37.678 38.460 0.195 0.000 1.001 276 Y HN 0.294 nan 8.280 nan 0.000 0.555 277 L N 0.582 121.954 121.223 0.248 0.000 2.633 277 L HA -0.165 4.177 4.340 0.003 0.000 0.235 277 L C 2.234 178.985 176.870 -0.199 0.000 1.163 277 L CA 0.846 55.652 54.840 -0.056 0.000 0.859 277 L CB -0.461 41.314 42.059 -0.473 0.000 0.973 277 L HN 0.238 nan 8.230 nan 0.000 0.451 278 K N 0.832 120.921 120.400 -0.517 0.000 2.211 278 K HA -0.179 4.143 4.320 0.003 0.000 0.204 278 K C 1.183 177.477 176.600 -0.509 0.000 1.047 278 K CA 1.731 57.256 56.287 -1.271 0.000 0.935 278 K CB -0.276 31.311 32.500 -1.522 0.000 0.728 278 K HN 0.366 nan 8.250 nan 0.000 0.452 279 N N 0.341 118.950 118.700 -0.152 0.000 2.321 279 N HA -0.062 4.679 4.740 0.003 0.000 0.242 279 N C -0.775 174.753 175.510 0.031 0.000 1.141 279 N CA -0.661 52.345 53.050 -0.074 0.000 0.864 279 N CB -0.451 38.002 38.487 -0.056 0.000 1.100 279 N HN 0.360 nan 8.380 nan 0.000 0.510 280 W N 1.488 122.560 121.300 -0.380 0.000 2.480 280 W HA 0.201 4.863 4.660 0.003 0.000 0.337 280 W C 0.623 176.749 176.519 -0.656 0.000 1.201 280 W CA 2.072 58.942 57.345 -0.791 0.000 1.309 280 W CB 0.327 29.245 29.460 -0.902 0.000 1.168 280 W HN 0.485 nan 8.180 nan 0.000 0.566 281 G N 3.897 111.909 108.800 -1.314 0.000 2.395 281 G HA2 -0.284 3.678 3.960 0.003 0.000 0.201 281 G HA3 -0.284 3.678 3.960 0.003 0.000 0.201 281 G C 0.307 174.725 174.900 -0.804 0.000 1.206 281 G CA 0.060 44.461 45.100 -1.165 0.000 1.210 281 G HN 0.463 nan 8.290 nan 0.000 0.557 282 E N 0.754 120.791 120.200 -0.272 0.000 2.209 282 E HA 0.047 4.398 4.350 0.003 0.000 0.196 282 E C 2.498 178.986 176.600 -0.185 0.000 0.993 282 E CA 1.715 58.048 56.400 -0.112 0.000 0.819 282 E CB -0.502 29.217 29.700 0.032 0.000 0.745 282 E HN 0.810 nan 8.360 nan 0.000 0.477 283 G N -0.184 108.498 108.800 -0.198 0.000 2.462 283 G HA2 -0.228 3.734 3.960 0.003 0.000 0.220 283 G HA3 -0.228 3.734 3.960 0.003 0.000 0.220 283 G C 0.479 175.252 174.900 -0.212 0.000 1.121 283 G CA 0.398 45.405 45.100 -0.154 0.000 0.758 283 G HN 0.267 nan 8.290 nan 0.000 0.559 284 W N 0.146 121.011 121.300 -0.725 0.000 3.388 284 W HA 0.457 5.118 4.660 0.003 0.000 0.324 284 W C 1.628 177.765 176.519 -0.636 0.000 1.250 284 W CA -0.275 56.585 57.345 -0.808 0.000 1.809 284 W CB -0.007 28.645 29.460 -1.347 0.000 1.083 284 W HN 0.318 nan 8.180 nan 0.000 0.685 285 G N -0.908 107.752 108.800 -0.232 0.000 2.157 285 G HA2 -0.287 3.675 3.960 0.003 0.000 0.248 285 G HA3 -0.287 3.675 3.960 0.003 0.000 0.248 285 G C 0.149 175.156 174.900 0.180 0.000 0.979 285 G CA -0.512 44.575 45.100 -0.022 0.000 0.650 285 G HN -0.009 nan 8.290 nan 0.000 0.529 286 F N 1.418 121.313 119.950 -0.092 0.000 2.399 286 F HA 0.645 5.174 4.527 0.003 0.000 0.313 286 F C 1.595 177.444 175.800 0.082 0.000 1.202 286 F CA -1.322 56.632 58.000 -0.076 0.000 1.192 286 F CB 0.216 39.000 39.000 -0.360 0.000 1.256 286 F HN 0.335 nan 8.300 nan 0.000 0.558 287 M N 1.347 121.179 119.600 0.386 0.000 2.157 287 M HA 0.384 4.865 4.480 0.003 0.000 0.304 287 M C -2.572 173.912 176.300 0.306 0.000 1.171 287 M CA -1.409 54.103 55.300 0.355 0.000 1.157 287 M CB -0.314 32.532 32.600 0.411 0.000 1.403 287 M HN 0.138 nan 8.290 nan 0.000 0.473 288 P HA 0.010 nan 4.420 nan 0.000 0.266 288 P C 0.221 177.461 177.300 -0.100 0.000 1.195 288 P CA 0.110 63.222 63.100 0.020 0.000 0.768 288 P CB 0.747 32.369 31.700 -0.131 0.000 0.838 289 S N 2.420 118.029 115.700 -0.153 0.000 2.387 289 S HA -0.204 4.268 4.470 0.003 0.000 0.230 289 S C 1.252 175.624 174.600 -0.380 0.000 1.035 289 S CA 2.023 59.892 58.200 -0.552 0.000 1.014 289 S CB -0.928 62.070 63.200 -0.335 0.000 0.836 289 S HN 0.620 nan 8.310 nan 0.000 0.466 290 D N -0.254 119.999 120.400 -0.245 0.000 2.378 290 D HA -0.014 4.627 4.640 0.003 0.000 0.227 290 D C 1.605 177.778 176.300 -0.212 0.000 1.012 290 D CA 0.395 54.275 54.000 -0.200 0.000 0.905 290 D CB -0.180 40.505 40.800 -0.192 0.000 0.895 290 D HN 0.292 nan 8.370 nan 0.000 0.532 291 R N -0.133 120.200 120.500 -0.278 0.000 2.446 291 R HA 0.413 4.754 4.340 0.003 0.000 0.254 291 R C 0.276 176.529 176.300 -0.079 0.000 0.918 291 R CA 0.055 56.010 56.100 -0.242 0.000 1.069 291 R CB 0.399 30.283 30.300 -0.693 0.000 1.194 291 R HN 0.185 nan 8.270 nan 0.000 0.534 292 A N 2.202 124.944 122.820 -0.131 0.000 2.366 292 A HA 0.370 4.691 4.320 0.003 0.000 0.272 292 A C -0.231 177.323 177.584 -0.051 0.000 1.135 292 A CA -0.304 51.688 52.037 -0.076 0.000 0.804 292 A CB 0.497 19.416 19.000 -0.135 0.000 1.064 292 A HN 0.110 nan 8.150 nan 0.000 0.499 293 L N 5.641 126.865 121.223 0.001 0.000 2.277 293 L HA 0.548 4.889 4.340 0.003 0.000 0.284 293 L C -0.178 176.697 176.870 0.009 0.000 1.028 293 L CA -0.213 54.629 54.840 0.004 0.000 0.835 293 L CB 0.619 42.632 42.059 -0.077 0.000 1.215 293 L HN 0.650 nan 8.230 nan 0.000 0.425 294 V N 3.261 123.100 119.914 -0.125 0.000 2.975 294 V HA 0.838 4.960 4.120 0.003 0.000 0.318 294 V C -0.672 175.326 176.094 -0.160 0.000 1.077 294 V CA -0.579 61.449 62.300 -0.453 0.000 1.000 294 V CB 1.849 33.061 31.823 -1.019 0.000 1.066 294 V HN 0.696 nan 8.190 nan 0.000 0.452 295 F N -1.142 118.610 119.950 -0.330 0.000 2.746 295 F HA 0.690 5.219 4.527 0.003 0.000 0.311 295 F C -0.071 175.747 175.800 0.029 0.000 1.135 295 F CA -0.881 57.043 58.000 -0.127 0.000 0.954 295 F CB 0.532 39.464 39.000 -0.114 0.000 1.276 295 F HN 0.251 nan 8.300 nan 0.000 0.440 296 V N 0.085 120.137 119.914 0.230 0.000 2.379 296 V HA 0.029 4.151 4.120 0.003 0.000 0.243 296 V C 0.275 176.559 176.094 0.317 0.000 1.035 296 V CA 2.045 64.477 62.300 0.219 0.000 1.035 296 V CB -0.485 31.422 31.823 0.141 0.000 0.673 296 V HN 0.924 nan 8.190 nan 0.000 0.457 297 D N -0.480 120.188 120.400 0.447 0.000 2.552 297 D HA 0.331 4.972 4.640 0.003 0.000 0.239 297 D C -0.928 175.607 176.300 0.393 0.000 1.139 297 D CA -0.650 53.606 54.000 0.427 0.000 0.914 297 D CB 1.750 42.758 40.800 0.348 0.000 1.461 297 D HN 0.295 nan 8.370 nan 0.000 0.462 298 N N -1.842 117.006 118.700 0.248 0.000 3.038 298 N HA 0.103 4.844 4.740 0.003 0.000 0.307 298 N C 1.169 176.680 175.510 0.002 0.000 1.441 298 N CA -0.496 52.578 53.050 0.041 0.000 0.772 298 N CB 0.292 38.647 38.487 -0.221 0.000 1.651 298 N HN 0.591 nan 8.380 nan 0.000 0.593 299 H N -1.021 117.948 119.070 -0.168 0.000 2.421 299 H HA -0.028 4.529 4.556 0.003 0.000 0.298 299 H C -0.166 175.015 175.328 -0.244 0.000 1.087 299 H CA 1.472 57.228 56.048 -0.488 0.000 1.330 299 H CB -0.127 28.982 29.762 -1.088 0.000 1.388 299 H HN 0.509 nan 8.280 nan 0.000 0.526 300 D N 1.418 121.447 120.400 -0.618 0.000 2.106 300 D HA -0.129 4.513 4.640 0.003 0.000 0.203 300 D C 1.998 178.254 176.300 -0.074 0.000 0.977 300 D CA 1.450 55.252 54.000 -0.330 0.000 0.844 300 D CB -0.306 40.289 40.800 -0.341 0.000 1.002 300 D HN 0.568 nan 8.370 nan 0.000 0.461 301 N N 1.304 120.015 118.700 0.020 0.000 2.512 301 N HA -0.163 4.579 4.740 0.003 0.000 0.183 301 N C 1.457 177.036 175.510 0.115 0.000 1.073 301 N CA 0.615 53.728 53.050 0.104 0.000 0.911 301 N CB -0.741 37.873 38.487 0.210 0.000 0.964 301 N HN 0.359 nan 8.380 nan 0.000 0.447 302 Q N -0.318 119.554 119.800 0.121 0.000 2.488 302 Q HA 0.066 4.408 4.340 0.003 0.000 0.211 302 Q C 1.256 177.415 176.000 0.265 0.000 0.967 302 Q CA 0.592 56.510 55.803 0.191 0.000 0.926 302 Q CB -0.120 28.753 28.738 0.224 0.000 0.992 302 Q HN 0.266 nan 8.270 nan 0.000 0.506 303 R N -0.230 120.359 120.500 0.148 0.000 2.317 303 R HA 0.163 4.504 4.340 0.003 0.000 0.208 303 R C 0.826 177.070 176.300 -0.093 0.000 0.914 303 R CA 0.575 56.769 56.100 0.156 0.000 1.060 303 R CB 0.569 30.908 30.300 0.065 0.000 1.015 303 R HN 0.522 nan 8.270 nan 0.000 0.498 304 G N 0.386 109.106 108.800 -0.133 0.000 2.176 304 G HA2 -0.233 3.728 3.960 0.003 0.000 0.232 304 G HA3 -0.233 3.728 3.960 0.003 0.000 0.232 304 G C 0.241 174.898 174.900 -0.405 0.000 0.986 304 G CA 0.017 44.959 45.100 -0.263 0.000 0.643 304 G HN 0.472 nan 8.290 nan 0.000 0.522 305 H N 0.431 119.571 119.070 0.116 0.000 2.512 305 H HA 0.472 5.030 4.556 0.003 0.000 0.276 305 H C 1.432 176.778 175.328 0.030 0.000 1.126 305 H CA 0.202 56.293 56.048 0.072 0.000 1.060 305 H CB 0.278 30.079 29.762 0.066 0.000 1.646 305 H HN 0.496 nan 8.280 nan 0.000 0.571 306 G N 0.019 108.868 108.800 0.081 0.000 2.543 306 G HA2 0.338 4.300 3.960 0.003 0.000 0.290 306 G HA3 0.338 4.300 3.960 0.003 0.000 0.290 306 G C 1.099 176.018 174.900 0.030 0.000 1.310 306 G CA 0.075 45.198 45.100 0.038 0.000 1.025 306 G HN 0.272 nan 8.290 nan 0.000 0.502 307 A N -0.835 121.975 122.820 -0.016 0.000 1.972 307 A HA 0.075 4.397 4.320 0.003 0.000 0.219 307 A C 2.436 180.053 177.584 0.056 0.000 1.169 307 A CA 2.178 54.210 52.037 -0.009 0.000 0.635 307 A CB -0.819 18.148 19.000 -0.055 0.000 0.810 307 A HN 1.075 nan 8.150 nan 0.000 0.446 308 G N -1.428 107.434 108.800 0.102 0.000 2.679 308 G HA2 0.345 4.306 3.960 0.003 0.000 0.212 308 G HA3 0.345 4.306 3.960 0.003 0.000 0.212 308 G C 1.232 176.204 174.900 0.120 0.000 1.137 308 G CA 0.723 45.895 45.100 0.120 0.000 0.787 308 G HN 1.404 nan 8.290 nan 0.000 0.534 309 G N 0.338 109.198 108.800 0.100 0.000 2.614 309 G HA2 -0.069 3.892 3.960 0.003 0.000 0.303 309 G HA3 -0.069 3.892 3.960 0.003 0.000 0.303 309 G C 1.507 176.473 174.900 0.111 0.000 1.270 309 G CA 1.389 46.548 45.100 0.097 0.000 0.988 309 G HN 1.228 nan 8.290 nan 0.000 0.551 310 A N -0.391 122.515 122.820 0.144 0.000 2.121 310 A HA 0.259 4.580 4.320 0.003 0.000 0.218 310 A C 2.674 180.431 177.584 0.290 0.000 1.154 310 A CA 2.865 55.020 52.037 0.197 0.000 0.679 310 A CB -0.642 18.480 19.000 0.204 0.000 0.795 310 A HN 2.111 nan 8.150 nan 0.000 0.458 311 S N -0.494 115.386 115.700 0.300 0.000 2.515 311 S HA 0.086 4.557 4.470 0.003 0.000 0.231 311 S C 0.710 175.312 174.600 0.003 0.000 0.987 311 S CA -0.135 58.156 58.200 0.153 0.000 0.936 311 S CB -0.430 62.910 63.200 0.234 0.000 0.766 311 S HN 0.254 nan 8.310 nan 0.000 0.528 312 I N 3.010 123.627 120.570 0.077 0.000 2.598 312 I HA 0.174 4.345 4.170 0.003 0.000 0.284 312 I C 0.336 176.501 176.117 0.079 0.000 1.140 312 I CA -0.256 61.100 61.300 0.093 0.000 1.420 312 I CB -0.109 37.974 38.000 0.137 0.000 1.387 312 I HN 0.327 nan 8.210 nan 0.000 0.553 313 L N 6.890 128.180 121.223 0.110 0.000 2.375 313 L HA 0.459 4.801 4.340 0.003 0.000 0.271 313 L C 0.706 177.709 176.870 0.221 0.000 1.107 313 L CA -0.179 54.757 54.840 0.161 0.000 0.806 313 L CB 1.496 43.681 42.059 0.210 0.000 1.146 313 L HN 0.768 nan 8.230 nan 0.000 0.447 314 T N -2.065 112.457 114.554 -0.053 0.000 2.696 314 T HA 0.326 4.678 4.350 0.003 0.000 0.291 314 T C 0.701 174.870 174.700 -0.885 0.000 1.095 314 T CA -0.598 61.165 62.100 -0.561 0.000 1.026 314 T CB 0.666 69.382 68.868 -0.254 0.000 1.390 314 T HN 0.413 nan 8.240 nan 0.000 0.513 315 F N -1.147 118.309 119.950 -0.824 0.000 2.333 315 F HA 0.200 4.729 4.527 0.003 0.000 0.300 315 F C 1.685 177.428 175.800 -0.095 0.000 1.083 315 F CA 0.000 57.785 58.000 -0.359 0.000 1.395 315 F CB -0.986 37.830 39.000 -0.306 0.000 1.056 315 F HN 0.546 nan 8.300 nan 0.000 0.529 316 W N 1.589 122.446 121.300 -0.739 0.000 2.425 316 W HA -0.073 4.589 4.660 0.003 0.000 0.277 316 W C 0.609 177.045 176.519 -0.137 0.000 1.231 316 W CA 0.758 57.846 57.345 -0.429 0.000 1.248 316 W CB -0.112 29.029 29.460 -0.531 0.000 1.117 316 W HN -0.012 nan 8.180 nan 0.000 0.568 317 D N -0.055 120.403 120.400 0.097 0.000 3.088 317 D HA 0.238 4.879 4.640 0.003 0.000 0.310 317 D C 1.302 177.719 176.300 0.194 0.000 1.351 317 D CA 0.128 54.199 54.000 0.119 0.000 0.921 317 D CB 0.452 41.299 40.800 0.078 0.000 1.045 317 D HN 0.031 nan 8.370 nan 0.000 0.504 318 A N 1.107 124.064 122.820 0.227 0.000 1.917 318 A HA -0.264 4.058 4.320 0.003 0.000 0.219 318 A C 2.203 179.971 177.584 0.306 0.000 1.182 318 A CA 1.349 53.591 52.037 0.341 0.000 0.633 318 A CB -0.284 18.806 19.000 0.151 0.000 0.819 318 A HN 0.297 nan 8.150 nan 0.000 0.448 319 R N -0.397 120.210 120.500 0.178 0.000 2.062 319 R HA -0.024 4.318 4.340 0.003 0.000 0.231 319 R C 2.018 178.414 176.300 0.161 0.000 1.136 319 R CA 1.614 57.807 56.100 0.154 0.000 0.948 319 R CB -0.413 29.942 30.300 0.093 0.000 0.845 319 R HN 0.495 nan 8.270 nan 0.000 0.430 320 L N -0.173 121.119 121.223 0.115 0.000 2.141 320 L HA -0.176 4.166 4.340 0.003 0.000 0.209 320 L C 2.394 179.324 176.870 0.100 0.000 1.094 320 L CA 1.046 55.916 54.840 0.050 0.000 0.763 320 L CB -0.583 41.465 42.059 -0.017 0.000 0.908 320 L HN 0.303 nan 8.230 nan 0.000 0.437 321 Y N 1.393 121.740 120.300 0.078 0.000 2.145 321 Y HA -0.284 4.268 4.550 0.003 0.000 0.286 321 Y C 2.569 178.563 175.900 0.156 0.000 1.145 321 Y CA 1.623 59.797 58.100 0.123 0.000 1.148 321 Y CB -0.137 38.453 38.460 0.216 0.000 0.981 321 Y HN -0.003 nan 8.280 nan 0.000 0.507 322 K N -0.486 120.084 120.400 0.282 0.000 2.103 322 K HA -0.226 4.096 4.320 0.003 0.000 0.207 322 K C 2.075 178.666 176.600 -0.015 0.000 1.048 322 K CA 2.118 58.553 56.287 0.247 0.000 0.930 322 K CB -0.285 32.496 32.500 0.468 0.000 0.716 322 K HN 0.422 nan 8.250 nan 0.000 0.444 323 M N 0.223 119.720 119.600 -0.172 0.000 2.099 323 M HA -0.119 4.362 4.480 0.003 0.000 0.262 323 M C 2.506 178.598 176.300 -0.346 0.000 1.067 323 M CA 1.566 56.508 55.300 -0.595 0.000 1.124 323 M CB -0.430 31.975 32.600 -0.326 0.000 1.353 323 M HN 0.184 nan 8.290 nan 0.000 0.410 324 A N 0.176 122.850 122.820 -0.243 0.000 1.877 324 A HA -0.108 4.213 4.320 0.003 0.000 0.216 324 A C 2.289 179.798 177.584 -0.125 0.000 1.186 324 A CA 1.772 53.680 52.037 -0.215 0.000 0.620 324 A CB -1.070 17.823 19.000 -0.178 0.000 0.822 324 A HN 0.293 nan 8.150 nan 0.000 0.443 325 V N -0.128 119.661 119.914 -0.208 0.000 2.407 325 V HA -0.167 3.955 4.120 0.003 0.000 0.248 325 V C 2.775 178.854 176.094 -0.025 0.000 1.055 325 V CA 1.909 64.118 62.300 -0.152 0.000 1.049 325 V CB -1.342 30.309 31.823 -0.287 0.000 0.662 325 V HN 0.630 nan 8.190 nan 0.000 0.455 326 G N -1.041 107.737 108.800 -0.036 0.000 2.402 326 G HA2 -0.297 3.665 3.960 0.003 0.000 0.216 326 G HA3 -0.297 3.665 3.960 0.003 0.000 0.216 326 G C 1.562 176.533 174.900 0.119 0.000 1.162 326 G CA 0.873 45.998 45.100 0.041 0.000 0.777 326 G HN 0.471 nan 8.290 nan 0.000 0.539 327 F N 0.963 120.921 119.950 0.014 0.000 2.095 327 F HA -0.073 4.456 4.527 0.003 0.000 0.298 327 F C 2.661 178.544 175.800 0.139 0.000 1.104 327 F CA 2.165 60.172 58.000 0.013 0.000 1.232 327 F CB -0.110 38.596 39.000 -0.491 0.000 0.987 327 F HN 0.158 nan 8.300 nan 0.000 0.475 328 M N -0.043 119.704 119.600 0.246 0.000 2.065 328 M HA -0.250 4.232 4.480 0.003 0.000 0.259 328 M C 2.061 178.473 176.300 0.186 0.000 1.069 328 M CA 2.026 57.516 55.300 0.317 0.000 1.110 328 M CB -0.505 32.267 32.600 0.286 0.000 1.328 328 M HN 0.293 nan 8.290 nan 0.000 0.405 329 L N -0.023 121.254 121.223 0.091 0.000 2.201 329 L HA -0.114 4.228 4.340 0.003 0.000 0.212 329 L C 2.593 179.522 176.870 0.098 0.000 1.105 329 L CA 0.887 55.757 54.840 0.051 0.000 0.775 329 L CB -0.741 41.324 42.059 0.009 0.000 0.913 329 L HN 0.439 nan 8.230 nan 0.000 0.440 330 A N -2.093 120.762 122.820 0.058 0.000 2.021 330 A HA -0.084 4.237 4.320 0.003 0.000 0.216 330 A C 1.184 179.020 177.584 0.421 0.000 1.163 330 A CA 0.262 52.377 52.037 0.130 0.000 0.676 330 A CB -0.373 18.476 19.000 -0.252 0.000 0.818 330 A HN 0.297 nan 8.150 nan 0.000 0.453 331 H N 0.905 120.109 119.070 0.223 0.000 2.646 331 H HA 0.185 4.743 4.556 0.003 0.000 0.325 331 H C -1.783 173.658 175.328 0.187 0.000 1.075 331 H CA -1.448 54.693 56.048 0.155 0.000 1.421 331 H CB 1.521 31.232 29.762 -0.086 0.000 1.461 331 H HN 0.103 nan 8.280 nan 0.000 0.525 332 P HA -0.131 nan 4.420 nan 0.000 0.230 332 P C 0.189 177.596 177.300 0.179 0.000 1.158 332 P CA 0.461 63.599 63.100 0.063 0.000 0.769 332 P CB -0.262 31.433 31.700 -0.008 0.000 0.807 333 Y N 2.339 122.842 120.300 0.339 0.000 2.544 333 Y HA 0.329 4.881 4.550 0.003 0.000 0.330 333 Y C 1.156 177.113 175.900 0.095 0.000 1.136 333 Y CA 1.469 59.700 58.100 0.220 0.000 1.417 333 Y CB -0.311 38.284 38.460 0.225 0.000 1.229 333 Y HN 0.323 nan 8.280 nan 0.000 0.532 334 G N 4.630 113.085 108.800 -0.575 0.000 2.795 334 G HA2 -0.271 3.690 3.960 0.003 0.000 0.664 334 G HA3 -0.271 3.690 3.960 0.003 0.000 0.664 334 G C -1.515 173.294 174.900 -0.152 0.000 1.381 334 G CA -0.414 44.408 45.100 -0.465 0.000 0.853 334 G HN 0.893 nan 8.290 nan 0.000 0.545 335 F N 1.842 121.671 119.950 -0.201 0.000 2.427 335 F HA 0.665 5.194 4.527 0.003 0.000 0.346 335 F C 1.124 176.837 175.800 -0.145 0.000 1.120 335 F CA 0.175 58.094 58.000 -0.135 0.000 1.033 335 F CB 1.677 40.632 39.000 -0.075 0.000 1.126 335 F HN 0.825 nan 8.300 nan 0.000 0.462 336 T N 4.109 118.296 114.554 -0.613 0.000 2.837 336 T HA 0.447 4.798 4.350 0.003 0.000 0.285 336 T C -0.453 174.122 174.700 -0.209 0.000 0.984 336 T CA -0.907 60.999 62.100 -0.322 0.000 1.049 336 T CB 1.520 70.225 68.868 -0.271 0.000 0.947 336 T HN 0.790 nan 8.240 nan 0.000 0.472 337 R N 2.198 122.670 120.500 -0.046 0.000 2.480 337 R HA 0.615 4.956 4.340 0.003 0.000 0.306 337 R C -1.586 174.758 176.300 0.074 0.000 0.958 337 R CA -0.705 55.403 56.100 0.012 0.000 0.861 337 R CB 1.497 31.778 30.300 -0.031 0.000 1.171 337 R HN 0.594 nan 8.270 nan 0.000 0.445 338 V N 5.392 125.366 119.914 0.100 0.000 2.472 338 V HA 0.334 4.455 4.120 0.003 0.000 0.290 338 V C 0.201 176.397 176.094 0.170 0.000 1.037 338 V CA -0.777 61.608 62.300 0.143 0.000 0.908 338 V CB 1.580 33.509 31.823 0.177 0.000 0.985 338 V HN 0.803 nan 8.190 nan 0.000 0.454 339 M N 4.011 123.734 119.600 0.205 0.000 2.274 339 M HA 0.477 4.959 4.480 0.003 0.000 0.344 339 M C -0.108 176.280 176.300 0.146 0.000 1.161 339 M CA 0.669 56.091 55.300 0.204 0.000 1.126 339 M CB 1.347 34.106 32.600 0.266 0.000 1.522 339 M HN 0.659 nan 8.290 nan 0.000 0.461 340 S N 2.624 118.378 115.700 0.089 0.000 2.672 340 S HA 0.801 5.273 4.470 0.003 0.000 0.291 340 S C -1.213 173.499 174.600 0.187 0.000 1.145 340 S CA -0.612 57.642 58.200 0.091 0.000 1.013 340 S CB 0.741 63.919 63.200 -0.037 0.000 1.017 340 S HN 0.821 nan 8.310 nan 0.000 0.487 341 S N 2.754 118.550 115.700 0.160 0.000 2.759 341 S HA 0.794 5.266 4.470 0.003 0.000 0.310 341 S C -1.375 173.346 174.600 0.202 0.000 1.123 341 S CA -0.709 57.588 58.200 0.162 0.000 0.959 341 S CB 0.812 63.993 63.200 -0.033 0.000 1.172 341 S HN 0.770 nan 8.310 nan 0.000 0.539 342 Y N -0.881 119.538 120.300 0.198 0.000 2.562 342 Y HA 0.744 5.296 4.550 0.003 0.000 0.343 342 Y C -0.167 175.743 175.900 0.017 0.000 1.025 342 Y CA -1.399 56.672 58.100 -0.048 0.000 1.082 342 Y CB 0.612 38.854 38.460 -0.363 0.000 1.264 342 Y HN 0.380 nan 8.280 nan 0.000 0.478 343 R N 1.313 121.880 120.500 0.111 0.000 2.539 343 R HA 0.385 4.727 4.340 0.003 0.000 0.275 343 R C -1.462 175.158 176.300 0.533 0.000 1.077 343 R CA -0.243 55.975 56.100 0.198 0.000 1.097 343 R CB 0.758 31.064 30.300 0.010 0.000 1.018 343 R HN 0.968 nan 8.270 nan 0.000 0.483 344 W N 1.954 123.502 121.300 0.412 0.000 3.083 344 W HA 0.462 5.123 4.660 0.003 0.000 0.333 344 W C -2.633 174.057 176.519 0.284 0.000 1.217 344 W CA -2.448 55.065 57.345 0.281 0.000 1.170 344 W CB 0.328 29.946 29.460 0.265 0.000 1.437 344 W HN 0.319 nan 8.180 nan 0.000 0.557 345 P HA 0.114 nan 4.420 nan 0.000 0.249 345 P C -0.266 177.015 177.300 -0.031 0.000 1.737 345 P CA -0.067 63.064 63.100 0.051 0.000 1.128 345 P CB 0.175 31.921 31.700 0.078 0.000 1.942 346 R N 2.618 122.885 120.500 -0.389 0.000 2.458 346 R HA 0.081 4.423 4.340 0.003 0.000 0.303 346 R C -1.009 175.099 176.300 -0.319 0.000 1.013 346 R CA 0.178 55.971 56.100 -0.511 0.000 1.026 346 R CB -0.175 29.455 30.300 -1.115 0.000 0.948 346 R HN 0.305 nan 8.270 nan 0.000 0.417 347 Y N 5.680 125.738 120.300 -0.403 0.000 2.322 347 Y HA 0.306 4.857 4.550 0.003 0.000 0.324 347 Y C -1.560 174.166 175.900 -0.289 0.000 1.027 347 Y CA -1.010 56.942 58.100 -0.246 0.000 1.179 347 Y CB 0.740 39.159 38.460 -0.069 0.000 1.136 347 Y HN 0.452 nan 8.280 nan 0.000 0.449 348 F N 4.030 123.860 119.950 -0.199 0.000 2.411 348 F HA 0.393 4.921 4.527 0.003 0.000 0.350 348 F C 0.262 176.004 175.800 -0.097 0.000 1.114 348 F CA -0.398 57.555 58.000 -0.078 0.000 1.135 348 F CB 1.258 40.199 39.000 -0.099 0.000 1.120 348 F HN 0.415 nan 8.300 nan 0.000 0.495 349 E N 3.835 124.179 120.200 0.241 0.000 2.207 349 E HA 0.162 4.514 4.350 0.003 0.000 0.250 349 E C -0.737 175.963 176.600 0.166 0.000 0.890 349 E CA -0.621 55.892 56.400 0.188 0.000 0.749 349 E CB 0.426 30.273 29.700 0.244 0.000 1.193 349 E HN 0.766 nan 8.360 nan 0.000 0.423 350 N N 3.025 121.794 118.700 0.116 0.000 2.637 350 N HA -0.328 4.414 4.740 0.003 0.000 0.287 350 N C 0.655 176.230 175.510 0.109 0.000 1.130 350 N CA 0.294 53.394 53.050 0.084 0.000 0.764 350 N CB -1.096 37.425 38.487 0.058 0.000 0.935 350 N HN 0.865 nan 8.380 nan 0.000 0.558 351 G N 0.103 108.982 108.800 0.131 0.000 2.317 351 G HA2 -0.353 3.609 3.960 0.003 0.000 0.227 351 G HA3 -0.353 3.609 3.960 0.003 0.000 0.227 351 G C -0.029 175.075 174.900 0.339 0.000 1.042 351 G CA 0.664 45.860 45.100 0.160 0.000 0.623 351 G HN 0.698 nan 8.290 nan 0.000 0.509 352 K N 1.118 121.726 120.400 0.348 0.000 2.164 352 K HA 0.447 4.769 4.320 0.003 0.000 0.258 352 K C -1.382 175.454 176.600 0.394 0.000 0.951 352 K CA -0.624 55.903 56.287 0.400 0.000 0.844 352 K CB 1.320 33.900 32.500 0.133 0.000 1.099 352 K HN 0.092 nan 8.250 nan 0.000 0.435 353 D N 3.319 123.919 120.400 0.335 0.000 2.393 353 D HA 0.008 4.650 4.640 0.003 0.000 0.232 353 D C 1.123 177.521 176.300 0.162 0.000 1.192 353 D CA -0.371 53.577 54.000 -0.087 0.000 0.882 353 D CB 0.899 41.618 40.800 -0.135 0.000 1.038 353 D HN 0.316 nan 8.370 nan 0.000 0.499 354 V N 1.885 121.913 119.914 0.190 0.000 3.078 354 V HA -0.025 4.096 4.120 0.003 0.000 0.265 354 V C 0.739 177.048 176.094 0.359 0.000 1.122 354 V CA 0.932 63.401 62.300 0.282 0.000 1.141 354 V CB -0.507 31.483 31.823 0.278 0.000 0.735 354 V HN 0.366 nan 8.190 nan 0.000 0.498 355 N N 1.685 120.495 118.700 0.183 0.000 2.321 355 N HA 0.083 4.824 4.740 0.003 0.000 0.242 355 N C 0.699 176.083 175.510 -0.210 0.000 1.141 355 N CA 0.743 53.732 53.050 -0.102 0.000 0.864 355 N CB 0.313 38.806 38.487 0.010 0.000 1.100 355 N HN 0.811 nan 8.380 nan 0.000 0.510 356 D N -0.609 119.809 120.400 0.031 0.000 2.363 356 D HA -0.118 4.523 4.640 0.003 0.000 0.226 356 D C 1.574 177.856 176.300 -0.029 0.000 1.020 356 D CA 0.103 54.084 54.000 -0.031 0.000 0.892 356 D CB -0.486 40.451 40.800 0.229 0.000 0.900 356 D HN 0.484 nan 8.370 nan 0.000 0.531 357 W N 0.621 122.005 121.300 0.139 0.000 2.942 357 W HA 0.300 4.961 4.660 0.003 0.000 0.263 357 W C -0.323 176.225 176.519 0.048 0.000 1.296 357 W CA -0.591 56.880 57.345 0.211 0.000 1.504 357 W CB -0.602 29.065 29.460 0.344 0.000 1.096 357 W HN -0.304 nan 8.180 nan 0.000 0.639 358 V N 3.414 122.794 119.914 -0.891 0.000 2.557 358 V HA 0.154 4.276 4.120 0.003 0.000 0.301 358 V C 1.472 177.458 176.094 -0.180 0.000 1.026 358 V CA 0.873 62.684 62.300 -0.815 0.000 1.137 358 V CB -0.203 31.160 31.823 -0.766 0.000 0.917 358 V HN 0.174 nan 8.190 nan 0.000 0.484 359 G N 6.810 115.530 108.800 -0.133 0.000 2.553 359 G HA2 0.411 4.372 3.960 0.003 0.000 0.278 359 G HA3 0.411 4.372 3.960 0.003 0.000 0.278 359 G C -2.311 172.198 174.900 -0.652 0.000 1.349 359 G CA -0.903 44.074 45.100 -0.205 0.000 1.037 359 G HN 0.638 nan 8.290 nan 0.000 0.508 360 P HA 0.195 nan 4.420 nan 0.000 0.272 360 P C -2.649 174.096 177.300 -0.925 0.000 1.240 360 P CA -1.077 61.087 63.100 -1.560 0.000 0.791 360 P CB -0.141 31.001 31.700 -0.930 0.000 0.978 361 P HA 0.026 nan 4.420 nan 0.000 0.263 361 P C -0.388 176.690 177.300 -0.371 0.000 1.175 361 P CA 0.825 63.559 63.100 -0.611 0.000 0.761 361 P CB -0.206 31.017 31.700 -0.795 0.000 0.794 362 N N -0.020 118.556 118.700 -0.206 0.000 2.710 362 N HA 0.354 5.096 4.740 0.003 0.000 0.257 362 N C -1.873 173.616 175.510 -0.035 0.000 1.327 362 N CA -0.893 52.095 53.050 -0.102 0.000 0.861 362 N CB 1.315 39.758 38.487 -0.073 0.000 1.532 362 N HN 0.001 nan 8.380 nan 0.000 0.499 363 D N 0.978 121.375 120.400 -0.006 0.000 2.441 363 D HA 0.274 4.916 4.640 0.003 0.000 0.231 363 D C -0.388 175.948 176.300 0.060 0.000 1.073 363 D CA -0.114 53.893 54.000 0.012 0.000 0.850 363 D CB 0.484 41.284 40.800 -0.000 0.000 1.062 363 D HN 0.595 nan 8.370 nan 0.000 0.524 364 N N 2.086 120.841 118.700 0.092 0.000 2.714 364 N HA -0.232 4.510 4.740 0.003 0.000 0.252 364 N C 1.170 176.883 175.510 0.340 0.000 1.014 364 N CA 1.350 54.515 53.050 0.193 0.000 0.735 364 N CB -0.965 37.584 38.487 0.105 0.000 0.924 364 N HN 0.900 nan 8.380 nan 0.000 0.540 365 G N -3.211 105.792 108.800 0.339 0.000 2.241 365 G HA2 -0.321 3.641 3.960 0.003 0.000 0.244 365 G HA3 -0.321 3.641 3.960 0.003 0.000 0.244 365 G C 0.017 174.899 174.900 -0.031 0.000 0.998 365 G CA 0.130 45.266 45.100 0.060 0.000 0.621 365 G HN 0.509 nan 8.290 nan 0.000 0.519 366 V N 3.001 122.921 119.914 0.010 0.000 2.427 366 V HA 0.432 4.554 4.120 0.003 0.000 0.268 366 V C 1.109 177.173 176.094 -0.050 0.000 1.046 366 V CA 0.311 62.595 62.300 -0.028 0.000 0.970 366 V CB 1.001 32.820 31.823 -0.008 0.000 1.001 366 V HN 0.335 nan 8.190 nan 0.000 0.476 367 T N 6.398 120.905 114.554 -0.080 0.000 2.908 367 T HA 0.075 4.427 4.350 0.003 0.000 0.301 367 T C 0.410 175.100 174.700 -0.016 0.000 1.019 367 T CA 0.094 62.151 62.100 -0.071 0.000 1.152 367 T CB 0.081 68.904 68.868 -0.076 0.000 0.966 367 T HN 0.562 nan 8.240 nan 0.000 0.540 368 K N 2.951 123.362 120.400 0.020 0.000 2.237 368 K HA 0.127 4.448 4.320 0.003 0.000 0.270 368 K C 0.987 177.674 176.600 0.146 0.000 1.015 368 K CA -0.460 55.866 56.287 0.066 0.000 0.949 368 K CB 0.723 33.243 32.500 0.034 0.000 0.976 368 K HN 0.731 nan 8.250 nan 0.000 0.472 369 E N 0.559 120.778 120.200 0.031 0.000 2.392 369 E HA 0.102 4.454 4.350 0.003 0.000 0.256 369 E C -0.690 175.822 176.600 -0.148 0.000 1.145 369 E CA -0.717 55.623 56.400 -0.099 0.000 0.929 369 E CB 0.662 30.305 29.700 -0.095 0.000 0.998 369 E HN 0.049 nan 8.360 nan 0.000 0.442 370 V N 2.466 122.059 119.914 -0.535 0.000 2.432 370 V HA 0.164 4.285 4.120 0.003 0.000 0.271 370 V C 0.304 176.214 176.094 -0.307 0.000 1.046 370 V CA -0.195 61.665 62.300 -0.735 0.000 0.945 370 V CB 0.620 31.595 31.823 -1.414 0.000 0.992 370 V HN 0.835 nan 8.190 nan 0.000 0.471 371 T N 3.949 118.430 114.554 -0.123 0.000 2.929 371 T HA 0.703 5.055 4.350 0.003 0.000 0.284 371 T C -0.555 174.115 174.700 -0.049 0.000 1.014 371 T CA -0.805 61.257 62.100 -0.064 0.000 1.051 371 T CB 1.764 70.625 68.868 -0.011 0.000 1.028 371 T HN 0.203 nan 8.240 nan 0.000 0.485 372 I N 3.027 123.578 120.570 -0.032 0.000 2.339 372 I HA 0.358 4.530 4.170 0.003 0.000 0.290 372 I C 0.236 176.357 176.117 0.006 0.000 0.994 372 I CA -1.165 60.126 61.300 -0.014 0.000 1.191 372 I CB 0.989 38.985 38.000 -0.007 0.000 1.343 372 I HN 0.667 nan 8.210 nan 0.000 0.458 373 N N 8.198 126.907 118.700 0.016 0.000 2.399 373 N HA 0.198 4.940 4.740 0.003 0.000 0.250 373 N C -1.566 173.960 175.510 0.026 0.000 1.272 373 N CA -1.285 51.779 53.050 0.022 0.000 0.928 373 N CB 0.330 38.833 38.487 0.027 0.000 1.158 373 N HN 0.298 nan 8.380 nan 0.000 0.463 374 P HA -0.092 nan 4.420 nan 0.000 0.220 374 P C 0.363 177.685 177.300 0.036 0.000 1.148 374 P CA 1.166 64.283 63.100 0.029 0.000 0.803 374 P CB 0.113 31.827 31.700 0.023 0.000 0.782 375 D N -1.443 118.978 120.400 0.036 0.000 2.325 375 D HA -0.028 4.614 4.640 0.003 0.000 0.225 375 D C 0.594 176.930 176.300 0.059 0.000 1.096 375 D CA 0.955 54.981 54.000 0.043 0.000 0.844 375 D CB -1.168 39.651 40.800 0.032 0.000 0.925 375 D HN 0.227 nan 8.370 nan 0.000 0.513 376 T N -3.871 110.717 114.554 0.057 0.000 6.974 376 T HA -0.274 4.078 4.350 0.003 0.000 0.287 376 T C 0.568 175.284 174.700 0.026 0.000 2.146 376 T CA 1.605 63.741 62.100 0.060 0.000 3.451 376 T CB -3.029 65.916 68.868 0.127 0.000 1.630 376 T HN 0.558 nan 8.240 nan 0.000 1.173 377 T N -1.088 113.494 114.554 0.047 0.000 2.732 377 T HA 0.634 4.986 4.350 0.003 0.000 0.287 377 T C 0.883 175.605 174.700 0.038 0.000 0.993 377 T CA -0.236 61.903 62.100 0.064 0.000 0.966 377 T CB 1.119 70.046 68.868 0.098 0.000 1.047 377 T HN 0.626 nan 8.240 nan 0.000 0.527 378 c N 0.264 118.904 118.600 0.066 0.000 2.397 378 c HA 0.869 5.441 4.570 0.003 0.000 0.343 378 c C 1.361 175.500 174.090 0.082 0.000 1.188 378 c CA -0.372 55.994 56.329 0.061 0.000 1.992 378 c CB 0.815 43.382 42.510 0.096 0.000 2.358 378 c HN 1.174 nan 8.230 nan 0.000 0.518 379 G N 0.450 109.293 108.800 0.073 0.000 2.702 379 G HA2 0.430 4.392 3.960 0.003 0.000 0.254 379 G HA3 0.430 4.392 3.960 0.003 0.000 0.254 379 G C 0.018 174.991 174.900 0.122 0.000 1.380 379 G CA -0.155 44.988 45.100 0.072 0.000 1.042 379 G HN 0.778 nan 8.290 nan 0.000 0.557 380 N N 0.150 118.884 118.700 0.056 0.000 2.714 380 N HA -0.151 4.590 4.740 0.003 0.000 0.250 380 N C 0.017 175.402 175.510 -0.209 0.000 1.117 380 N CA 1.292 54.338 53.050 -0.006 0.000 0.719 380 N CB -0.620 37.933 38.487 0.110 0.000 1.081 380 N HN 0.643 nan 8.380 nan 0.000 0.557 381 D N -3.668 116.655 120.400 -0.130 0.000 3.076 381 D HA -0.232 4.410 4.640 0.003 0.000 0.218 381 D C -0.478 175.680 176.300 -0.237 0.000 1.156 381 D CA 1.007 54.900 54.000 -0.179 0.000 0.921 381 D CB -1.417 39.253 40.800 -0.216 0.000 1.113 381 D HN 0.553 nan 8.370 nan 0.000 0.418 382 W N 0.006 121.272 121.300 -0.057 0.000 2.322 382 W HA 0.358 5.020 4.660 0.003 0.000 0.307 382 W C 1.704 178.199 176.519 -0.040 0.000 1.220 382 W CA -0.980 56.342 57.345 -0.039 0.000 1.210 382 W CB 0.853 30.225 29.460 -0.147 0.000 1.223 382 W HN -0.276 nan 8.180 nan 0.000 0.511 383 V N 2.150 122.130 119.914 0.110 0.000 2.379 383 V HA -0.232 3.889 4.120 0.003 0.000 0.245 383 V C 1.253 177.375 176.094 0.048 0.000 1.044 383 V CA 0.516 62.778 62.300 -0.065 0.000 1.036 383 V CB -0.913 30.582 31.823 -0.546 0.000 0.664 383 V HN 0.881 nan 8.190 nan 0.000 0.453 384 c N 1.026 119.704 118.600 0.130 0.000 4.167 384 c HA -0.163 4.408 4.570 0.003 0.000 0.302 384 c C 1.719 175.617 174.090 -0.320 0.000 1.384 384 c CA 0.511 56.883 56.329 0.070 0.000 2.041 384 c CB -2.627 39.911 42.510 0.047 0.000 1.303 384 c HN 0.688 nan 8.230 nan 0.000 0.718 385 E N 0.492 120.387 120.200 -0.509 0.000 2.130 385 E HA -0.216 4.136 4.350 0.003 0.000 0.196 385 E C 1.948 178.271 176.600 -0.462 0.000 0.998 385 E CA 1.809 57.546 56.400 -1.106 0.000 0.806 385 E CB -0.180 29.140 29.700 -0.633 0.000 0.738 385 E HN 0.974 nan 8.360 nan 0.000 0.459 386 H N -0.143 118.826 119.070 -0.167 0.000 2.518 386 H HA 0.067 4.625 4.556 0.003 0.000 0.289 386 H C 1.394 176.839 175.328 0.195 0.000 1.051 386 H CA 1.016 57.117 56.048 0.089 0.000 1.280 386 H CB -0.022 29.753 29.762 0.020 0.000 1.380 386 H HN 0.090 nan 8.280 nan 0.000 0.566 387 R N -0.671 119.545 120.500 -0.472 0.000 2.312 387 R HA 0.052 4.394 4.340 0.003 0.000 0.205 387 R C -0.132 176.297 176.300 0.215 0.000 0.904 387 R CA -0.451 55.512 56.100 -0.228 0.000 1.052 387 R CB 0.269 30.247 30.300 -0.536 0.000 1.014 387 R HN 0.106 nan 8.270 nan 0.000 0.503 388 W N 2.044 123.375 121.300 0.051 0.000 2.264 388 W HA 0.056 4.718 4.660 0.003 0.000 0.331 388 W C 1.566 178.163 176.519 0.130 0.000 1.364 388 W CA -0.716 56.687 57.345 0.097 0.000 1.253 388 W CB -0.045 29.494 29.460 0.132 0.000 1.215 388 W HN 0.105 nan 8.180 nan 0.000 0.561 389 R N 1.780 122.463 120.500 0.304 0.000 2.103 389 R HA -0.277 4.065 4.340 0.003 0.000 0.242 389 R C 1.645 178.064 176.300 0.199 0.000 1.142 389 R CA 2.263 58.491 56.100 0.213 0.000 0.960 389 R CB 0.070 30.443 30.300 0.122 0.000 0.858 389 R HN 0.489 nan 8.270 nan 0.000 0.439 390 Q N -0.031 119.894 119.800 0.209 0.000 2.226 390 Q HA -0.063 4.279 4.340 0.003 0.000 0.204 390 Q C 1.916 178.065 176.000 0.248 0.000 0.975 390 Q CA 1.474 57.381 55.803 0.173 0.000 0.866 390 Q CB 0.020 28.867 28.738 0.182 0.000 0.915 390 Q HN 0.459 nan 8.270 nan 0.000 0.440 391 I N -0.450 120.308 120.570 0.312 0.000 2.429 391 I HA -0.110 4.062 4.170 0.003 0.000 0.247 391 I C 2.463 178.709 176.117 0.215 0.000 1.099 391 I CA 0.316 61.769 61.300 0.255 0.000 1.422 391 I CB -0.191 37.964 38.000 0.257 0.000 1.112 391 I HN 0.128 nan 8.210 nan 0.000 0.430 392 R N 1.575 122.244 120.500 0.282 0.000 2.103 392 R HA -0.211 4.130 4.340 0.003 0.000 0.242 392 R C 1.724 178.109 176.300 0.142 0.000 1.142 392 R CA 1.911 58.184 56.100 0.287 0.000 0.960 392 R CB -0.458 30.090 30.300 0.413 0.000 0.858 392 R HN 0.342 nan 8.270 nan 0.000 0.439 393 N N 0.065 118.855 118.700 0.151 0.000 2.309 393 N HA -0.096 4.646 4.740 0.003 0.000 0.182 393 N C 1.593 177.188 175.510 0.143 0.000 1.018 393 N CA 1.055 54.187 53.050 0.137 0.000 0.876 393 N CB -0.124 38.443 38.487 0.133 0.000 0.972 393 N HN 0.217 nan 8.380 nan 0.000 0.434 394 M N -0.071 119.597 119.600 0.113 0.000 2.349 394 M HA 0.047 4.528 4.480 0.003 0.000 0.266 394 M C 1.859 178.188 176.300 0.049 0.000 1.076 394 M CA 0.388 55.741 55.300 0.089 0.000 1.126 394 M CB -0.612 32.018 32.600 0.050 0.000 1.392 394 M HN -0.111 nan 8.290 nan 0.000 0.440 395 V N 1.073 120.960 119.914 -0.045 0.000 2.343 395 V HA -0.275 3.847 4.120 0.003 0.000 0.247 395 V C 2.187 178.175 176.094 -0.177 0.000 1.051 395 V CA 2.022 64.194 62.300 -0.213 0.000 1.036 395 V CB -0.913 30.573 31.823 -0.561 0.000 0.654 395 V HN 0.459 nan 8.190 nan 0.000 0.451 396 N N -0.169 118.461 118.700 -0.115 0.000 2.188 396 N HA -0.181 4.561 4.740 0.003 0.000 0.184 396 N C 1.646 177.058 175.510 -0.162 0.000 1.018 396 N CA 1.357 54.334 53.050 -0.121 0.000 0.858 396 N CB -0.358 38.092 38.487 -0.062 0.000 0.989 396 N HN 0.427 nan 8.380 nan 0.000 0.426 397 F N 1.616 121.422 119.950 -0.240 0.000 2.091 397 F HA -0.165 4.364 4.527 0.003 0.000 0.299 397 F C 2.504 178.181 175.800 -0.205 0.000 1.103 397 F CA 1.691 59.523 58.000 -0.281 0.000 1.228 397 F CB -0.387 38.583 39.000 -0.051 0.000 0.984 397 F HN 0.015 nan 8.300 nan 0.000 0.477 398 R N 0.379 120.985 120.500 0.177 0.000 2.096 398 R HA -0.194 4.148 4.340 0.003 0.000 0.235 398 R C 2.032 178.287 176.300 -0.075 0.000 1.127 398 R CA 2.065 58.211 56.100 0.076 0.000 0.968 398 R CB -0.544 29.765 30.300 0.015 0.000 0.861 398 R HN 0.484 nan 8.270 nan 0.000 0.440 399 N N -0.651 117.973 118.700 -0.126 0.000 2.084 399 N HA -0.153 4.589 4.740 0.003 0.000 0.190 399 N C 1.704 177.116 175.510 -0.163 0.000 1.030 399 N CA 1.370 54.340 53.050 -0.135 0.000 0.849 399 N CB 0.020 38.425 38.487 -0.137 0.000 1.012 399 N HN -0.002 nan 8.380 nan 0.000 0.423 400 V N 1.017 120.774 119.914 -0.262 0.000 2.407 400 V HA -0.129 3.993 4.120 0.003 0.000 0.248 400 V C 1.953 177.898 176.094 -0.247 0.000 1.055 400 V CA 1.442 63.565 62.300 -0.296 0.000 1.049 400 V CB -0.282 31.218 31.823 -0.538 0.000 0.662 400 V HN 0.373 nan 8.190 nan 0.000 0.455 401 V N -2.272 117.476 119.914 -0.277 0.000 3.542 401 V HA 0.273 4.395 4.120 0.003 0.000 0.296 401 V C 0.593 176.640 176.094 -0.078 0.000 1.364 401 V CA -0.314 61.870 62.300 -0.193 0.000 1.118 401 V CB -0.333 31.334 31.823 -0.260 0.000 0.972 401 V HN 0.445 nan 8.190 nan 0.000 0.430 402 D N 1.808 122.165 120.400 -0.073 0.000 2.658 402 D HA 0.321 4.963 4.640 0.003 0.000 0.230 402 D C 1.550 177.840 176.300 -0.018 0.000 1.118 402 D CA 2.204 56.182 54.000 -0.038 0.000 0.848 402 D CB 0.366 41.139 40.800 -0.045 0.000 1.160 402 D HN 0.687 nan 8.370 nan 0.000 0.497 403 G N 2.959 111.760 108.800 0.001 0.000 2.234 403 G HA2 -0.273 3.688 3.960 0.003 0.000 0.260 403 G HA3 -0.273 3.688 3.960 0.003 0.000 0.260 403 G C 0.275 175.189 174.900 0.023 0.000 0.987 403 G CA 0.246 45.352 45.100 0.010 0.000 0.625 403 G HN 0.598 nan 8.290 nan 0.000 0.532 404 Q N 1.369 121.184 119.800 0.026 0.000 2.340 404 Q HA 0.404 4.745 4.340 0.003 0.000 0.249 404 Q C -2.129 173.919 176.000 0.080 0.000 0.957 404 Q CA -1.333 54.497 55.803 0.045 0.000 0.882 404 Q CB 1.244 30.004 28.738 0.036 0.000 1.235 404 Q HN 0.385 nan 8.270 nan 0.000 0.439 405 P HA 0.094 nan 4.420 nan 0.000 0.278 405 P C -0.528 176.889 177.300 0.195 0.000 1.238 405 P CA -0.490 62.688 63.100 0.131 0.000 0.794 405 P CB 0.369 32.136 31.700 0.111 0.000 0.955 406 F N 2.374 122.346 119.950 0.036 0.000 2.578 406 F HA 0.321 4.850 4.527 0.003 0.000 0.381 406 F C 0.435 176.319 175.800 0.140 0.000 1.069 406 F CA 1.370 59.398 58.000 0.048 0.000 1.231 406 F CB 0.168 39.094 39.000 -0.123 0.000 1.086 406 F HN 0.341 nan 8.300 nan 0.000 0.564 407 T N 4.152 118.585 114.554 -0.203 0.000 2.739 407 T HA 0.262 4.614 4.350 0.003 0.000 0.303 407 T C -0.517 174.178 174.700 -0.007 0.000 1.389 407 T CA -0.354 61.693 62.100 -0.088 0.000 1.001 407 T CB 0.983 69.888 68.868 0.061 0.000 1.436 407 T HN 0.700 nan 8.240 nan 0.000 0.500 408 N N 0.493 119.254 118.700 0.102 0.000 2.721 408 N HA -0.136 4.606 4.740 0.003 0.000 0.249 408 N C -0.566 175.118 175.510 0.290 0.000 1.072 408 N CA 0.814 53.991 53.050 0.211 0.000 0.710 408 N CB -0.640 38.003 38.487 0.260 0.000 0.993 408 N HN 0.521 nan 8.380 nan 0.000 0.547 409 W N 1.371 122.689 121.300 0.030 0.000 2.181 409 W HA 0.303 4.965 4.660 0.003 0.000 0.335 409 W C -0.416 176.253 176.519 0.250 0.000 1.310 409 W CA 0.067 57.476 57.345 0.106 0.000 1.226 409 W CB 0.227 29.710 29.460 0.039 0.000 1.155 409 W HN 0.174 nan 8.180 nan 0.000 0.565 410 Y N 5.178 125.060 120.300 -0.696 0.000 2.524 410 Y HA 0.420 4.972 4.550 0.003 0.000 0.347 410 Y C -1.454 174.053 175.900 -0.654 0.000 1.005 410 Y CA -0.833 57.046 58.100 -0.368 0.000 1.025 410 Y CB 1.482 39.906 38.460 -0.060 0.000 1.275 410 Y HN 0.533 nan 8.280 nan 0.000 0.460 411 D N 1.608 121.235 120.400 -1.288 0.000 2.609 411 D HA 0.201 4.843 4.640 0.003 0.000 0.239 411 D C -1.166 174.500 176.300 -1.057 0.000 1.229 411 D CA -0.829 52.606 54.000 -0.941 0.000 0.808 411 D CB 1.021 41.762 40.800 -0.098 0.000 1.448 411 D HN 0.450 nan 8.370 nan 0.000 0.433 412 N N 0.757 119.131 118.700 -0.543 0.000 2.251 412 N HA 0.193 4.934 4.740 0.003 0.000 0.217 412 N C 1.313 176.780 175.510 -0.071 0.000 1.124 412 N CA 0.217 53.139 53.050 -0.213 0.000 0.843 412 N CB 0.387 38.843 38.487 -0.051 0.000 1.024 412 N HN 1.035 nan 8.380 nan 0.000 0.501 413 G N -1.175 107.577 108.800 -0.078 0.000 2.184 413 G HA2 -0.339 3.623 3.960 0.003 0.000 0.264 413 G HA3 -0.339 3.623 3.960 0.003 0.000 0.264 413 G C 0.432 175.320 174.900 -0.020 0.000 0.975 413 G CA 0.806 45.905 45.100 -0.002 0.000 0.642 413 G HN 0.668 nan 8.290 nan 0.000 0.536 414 S N -1.122 114.544 115.700 -0.056 0.000 3.576 414 S HA 0.402 4.874 4.470 0.003 0.000 0.179 414 S C 0.868 175.357 174.600 -0.185 0.000 0.977 414 S CA 0.665 58.816 58.200 -0.082 0.000 1.189 414 S CB 0.267 63.506 63.200 0.064 0.000 1.443 414 S HN 0.238 nan 8.310 nan 0.000 0.874 415 N N 1.240 119.796 118.700 -0.240 0.000 2.305 415 N HA 0.275 5.017 4.740 0.003 0.000 0.248 415 N C -1.249 174.090 175.510 -0.285 0.000 1.290 415 N CA 0.052 52.938 53.050 -0.272 0.000 0.873 415 N CB 1.171 39.485 38.487 -0.288 0.000 1.261 415 N HN 0.453 nan 8.380 nan 0.000 0.504 416 Q N 1.608 121.206 119.800 -0.337 0.000 2.394 416 Q HA 0.424 4.766 4.340 0.003 0.000 0.259 416 Q C -0.396 175.452 176.000 -0.253 0.000 1.021 416 Q CA -0.520 55.008 55.803 -0.457 0.000 0.805 416 Q CB 2.302 30.407 28.738 -1.054 0.000 1.226 416 Q HN 0.077 nan 8.270 nan 0.000 0.476 417 V N -1.090 118.823 119.914 -0.003 0.000 3.102 417 V HA 1.051 5.172 4.120 0.003 0.000 0.312 417 V C -1.204 174.931 176.094 0.069 0.000 1.135 417 V CA -0.837 61.396 62.300 -0.112 0.000 1.022 417 V CB 1.957 33.577 31.823 -0.338 0.000 1.056 417 V HN 0.711 nan 8.190 nan 0.000 0.436 418 A N 2.373 125.061 122.820 -0.221 0.000 2.606 418 A HA 1.053 5.375 4.320 0.003 0.000 0.293 418 A C -1.160 176.249 177.584 -0.292 0.000 1.082 418 A CA -0.312 51.554 52.037 -0.284 0.000 0.685 418 A CB 1.875 20.698 19.000 -0.295 0.000 1.284 418 A HN 2.377 nan 8.150 nan 0.000 0.408 419 F N -1.174 118.435 119.950 -0.568 0.000 2.741 419 F HA 0.820 5.349 4.527 0.003 0.000 0.311 419 F C -0.060 175.512 175.800 -0.380 0.000 1.149 419 F CA -0.356 57.458 58.000 -0.309 0.000 0.930 419 F CB 0.860 39.855 39.000 -0.009 0.000 1.312 419 F HN 1.024 nan 8.300 nan 0.000 0.450 420 G N 0.718 109.651 108.800 0.221 0.000 2.537 420 G HA2 0.682 4.644 3.960 0.003 0.000 0.323 420 G HA3 0.682 4.644 3.960 0.003 0.000 0.323 420 G C -1.484 173.611 174.900 0.325 0.000 1.207 420 G CA -1.272 44.025 45.100 0.329 0.000 0.976 420 G HN 0.601 nan 8.290 nan 0.000 0.487 421 R N 0.481 121.132 120.500 0.250 0.000 2.358 421 R HA 0.460 4.801 4.340 0.003 0.000 0.309 421 R C 0.930 177.295 176.300 0.109 0.000 1.026 421 R CA 0.048 56.267 56.100 0.199 0.000 0.909 421 R CB 0.506 30.915 30.300 0.182 0.000 1.153 421 R HN 1.156 nan 8.270 nan 0.000 0.515 422 G N 3.957 112.820 108.800 0.106 0.000 2.652 422 G HA2 -0.451 3.510 3.960 0.003 0.000 0.318 422 G HA3 -0.451 3.510 3.960 0.003 0.000 0.318 422 G C 0.369 175.304 174.900 0.058 0.000 1.295 422 G CA 0.833 45.976 45.100 0.071 0.000 0.999 422 G HN 0.814 nan 8.290 nan 0.000 0.548 423 N N -0.172 118.549 118.700 0.035 0.000 2.273 423 N HA 0.326 5.068 4.740 0.003 0.000 0.231 423 N C 1.421 176.942 175.510 0.018 0.000 1.134 423 N CA -0.178 52.887 53.050 0.025 0.000 0.856 423 N CB 0.375 38.876 38.487 0.023 0.000 1.068 423 N HN 0.502 nan 8.380 nan 0.000 0.510 424 R N -0.237 120.263 120.500 0.000 0.000 2.373 424 R HA 0.255 4.597 4.340 0.003 0.000 0.221 424 R C 0.197 176.442 176.300 -0.091 0.000 0.893 424 R CA 0.162 56.243 56.100 -0.031 0.000 1.049 424 R CB 1.402 31.662 30.300 -0.068 0.000 1.119 424 R HN 0.222 nan 8.270 nan 0.000 0.535 425 G N 0.517 109.265 108.800 -0.087 0.000 2.698 425 G HA2 0.521 4.482 3.960 0.003 0.000 0.293 425 G HA3 0.521 4.482 3.960 0.003 0.000 0.293 425 G C -2.078 172.934 174.900 0.186 0.000 1.437 425 G CA -0.383 44.639 45.100 -0.130 0.000 0.852 425 G HN 0.008 nan 8.290 nan 0.000 0.499 426 F N 0.646 120.652 119.950 0.093 0.000 2.608 426 F HA 0.796 5.325 4.527 0.003 0.000 0.309 426 F C -1.180 174.560 175.800 -0.099 0.000 1.103 426 F CA -1.028 56.954 58.000 -0.029 0.000 0.954 426 F CB 2.030 40.962 39.000 -0.112 0.000 1.267 426 F HN 0.525 nan 8.300 nan 0.000 0.444 427 I N 5.507 125.491 120.570 -0.977 0.000 2.686 427 I HA 0.756 4.928 4.170 0.003 0.000 0.295 427 I C -1.839 173.599 176.117 -1.131 0.000 1.114 427 I CA -0.773 59.970 61.300 -0.928 0.000 1.038 427 I CB 2.036 39.477 38.000 -0.932 0.000 1.238 427 I HN 0.380 nan 8.210 nan 0.000 0.420 428 V N 6.846 126.187 119.914 -0.955 0.000 2.638 428 V HA 0.520 4.641 4.120 0.003 0.000 0.306 428 V C -1.139 174.631 176.094 -0.541 0.000 1.052 428 V CA -0.485 61.379 62.300 -0.727 0.000 0.885 428 V CB 1.759 33.002 31.823 -0.967 0.000 0.999 428 V HN 0.468 nan 8.190 nan 0.000 0.424 429 F N 2.663 122.591 119.950 -0.036 0.000 2.507 429 F HA 0.551 5.079 4.527 0.003 0.000 0.325 429 F C 0.159 176.053 175.800 0.157 0.000 1.116 429 F CA -0.651 57.381 58.000 0.052 0.000 0.930 429 F CB 1.895 40.877 39.000 -0.029 0.000 1.146 429 F HN 0.464 nan 8.300 nan 0.000 0.447 430 N N 2.148 121.022 118.700 0.290 0.000 2.564 430 N HA 0.186 4.928 4.740 0.003 0.000 0.248 430 N C -0.687 174.826 175.510 0.004 0.000 0.986 430 N CA -0.223 52.927 53.050 0.167 0.000 0.921 430 N CB 0.506 39.115 38.487 0.204 0.000 1.136 430 N HN 0.543 nan 8.380 nan 0.000 0.509 431 N N 2.167 120.800 118.700 -0.112 0.000 2.328 431 N HA 0.176 4.918 4.740 0.003 0.000 0.247 431 N C -1.151 174.192 175.510 -0.278 0.000 1.165 431 N CA -0.208 52.743 53.050 -0.164 0.000 0.873 431 N CB 0.294 38.681 38.487 -0.168 0.000 1.125 431 N HN 0.497 nan 8.380 nan 0.000 0.513 432 D N -0.633 119.498 120.400 -0.448 0.000 2.385 432 D HA 0.179 4.821 4.640 0.003 0.000 0.254 432 D C -0.299 175.645 176.300 -0.594 0.000 1.053 432 D CA -0.211 53.339 54.000 -0.750 0.000 0.992 432 D CB 1.018 40.850 40.800 -1.613 0.000 1.145 432 D HN 0.090 nan 8.370 nan 0.000 0.523 433 D N 1.019 121.148 120.400 -0.452 0.000 2.676 433 D HA 0.158 4.800 4.640 0.003 0.000 0.239 433 D C -0.155 176.294 176.300 0.248 0.000 1.213 433 D CA -0.034 53.955 54.000 -0.019 0.000 0.835 433 D CB -0.203 40.682 40.800 0.141 0.000 1.009 433 D HN 0.306 nan 8.370 nan 0.000 0.479 434 W N -1.317 120.000 121.300 0.028 0.000 3.005 434 W HA 0.317 4.979 4.660 0.003 0.000 0.343 434 W C -0.302 176.257 176.519 0.067 0.000 1.243 434 W CA -1.240 56.129 57.345 0.041 0.000 1.186 434 W CB -0.061 29.419 29.460 0.032 0.000 1.453 434 W HN -0.221 nan 8.180 nan 0.000 0.575 435 T N 0.307 115.054 114.554 0.322 0.000 2.899 435 T HA 0.405 4.756 4.350 0.003 0.000 0.295 435 T C -0.927 173.957 174.700 0.307 0.000 1.033 435 T CA -0.115 62.119 62.100 0.224 0.000 1.084 435 T CB 0.606 69.584 68.868 0.184 0.000 0.979 435 T HN 0.578 nan 8.240 nan 0.000 0.532 436 F N 3.426 123.408 119.950 0.054 0.000 2.332 436 F HA 0.610 5.139 4.527 0.003 0.000 0.368 436 F C -0.169 175.660 175.800 0.049 0.000 1.110 436 F CA -1.427 56.604 58.000 0.051 0.000 1.087 436 F CB 0.562 39.553 39.000 -0.016 0.000 1.235 436 F HN 0.653 nan 8.300 nan 0.000 0.470 437 S N 7.536 123.477 115.700 0.402 0.000 2.756 437 S HA 0.809 5.281 4.470 0.003 0.000 0.303 437 S C -1.740 172.956 174.600 0.160 0.000 1.135 437 S CA -0.404 57.891 58.200 0.158 0.000 1.066 437 S CB 0.489 63.834 63.200 0.241 0.000 1.008 437 S HN 0.700 nan 8.310 nan 0.000 0.482 438 L N 3.688 124.826 121.223 -0.142 0.000 2.724 438 L HA 0.557 4.899 4.340 0.003 0.000 0.258 438 L C -0.813 175.978 176.870 -0.132 0.000 0.967 438 L CA -0.017 54.826 54.840 0.006 0.000 0.891 438 L CB 2.192 44.332 42.059 0.135 0.000 1.456 438 L HN 0.559 nan 8.230 nan 0.000 0.416 439 T N 4.120 118.718 114.554 0.074 0.000 2.767 439 T HA 0.721 5.072 4.350 0.003 0.000 0.288 439 T C -0.527 174.183 174.700 0.017 0.000 0.963 439 T CA -0.181 61.971 62.100 0.087 0.000 1.019 439 T CB 0.476 69.430 68.868 0.143 0.000 0.923 439 T HN 0.391 nan 8.240 nan 0.000 0.468 440 L N 2.504 123.748 121.223 0.036 0.000 2.370 440 L HA 0.503 4.845 4.340 0.003 0.000 0.266 440 L C -0.149 176.663 176.870 -0.098 0.000 1.002 440 L CA -1.317 53.518 54.840 -0.009 0.000 0.818 440 L CB 2.261 44.347 42.059 0.045 0.000 1.325 440 L HN 0.437 nan 8.230 nan 0.000 0.418 441 Q N 0.711 120.446 119.800 -0.108 0.000 2.286 441 Q HA 0.114 4.456 4.340 0.003 0.000 0.267 441 Q C 0.612 176.316 176.000 -0.493 0.000 1.028 441 Q CA 0.355 56.048 55.803 -0.183 0.000 0.901 441 Q CB 1.182 29.885 28.738 -0.058 0.000 1.183 441 Q HN 0.698 nan 8.270 nan 0.000 0.392 442 T N 0.350 114.504 114.554 -0.665 0.000 3.014 442 T HA 0.281 4.633 4.350 0.003 0.000 0.250 442 T C 1.299 175.697 174.700 -0.503 0.000 1.060 442 T CA 0.380 61.736 62.100 -1.241 0.000 1.040 442 T CB -0.015 68.262 68.868 -0.985 0.000 0.971 442 T HN 1.009 nan 8.240 nan 0.000 0.497 443 G N 1.442 110.096 108.800 -0.244 0.000 2.184 443 G HA2 -0.215 3.747 3.960 0.003 0.000 0.264 443 G HA3 -0.215 3.747 3.960 0.003 0.000 0.264 443 G C -0.041 174.816 174.900 -0.071 0.000 0.975 443 G CA 0.473 45.519 45.100 -0.090 0.000 0.642 443 G HN 0.657 nan 8.290 nan 0.000 0.536 444 L N 0.583 121.730 121.223 -0.128 0.000 2.375 444 L HA 0.529 4.871 4.340 0.003 0.000 0.268 444 L C -1.807 175.063 176.870 0.002 0.000 1.058 444 L CA -2.435 52.361 54.840 -0.074 0.000 0.803 444 L CB 0.907 42.828 42.059 -0.229 0.000 1.212 444 L HN -0.159 nan 8.230 nan 0.000 0.451 445 P HA 0.048 nan 4.420 nan 0.000 0.267 445 P C -0.632 176.768 177.300 0.167 0.000 1.200 445 P CA -0.246 62.916 63.100 0.104 0.000 0.772 445 P CB 0.507 32.273 31.700 0.109 0.000 0.855 446 A N 2.011 124.891 122.820 0.100 0.000 2.483 446 A HA 0.535 4.857 4.320 0.003 0.000 0.238 446 A C 0.796 178.450 177.584 0.116 0.000 1.070 446 A CA 1.124 53.225 52.037 0.107 0.000 0.770 446 A CB -0.783 18.247 19.000 0.050 0.000 1.008 446 A HN 0.759 nan 8.150 nan 0.000 0.497 447 G N -0.290 108.597 108.800 0.145 0.000 2.341 447 G HA2 0.448 4.410 3.960 0.003 0.000 0.293 447 G HA3 0.448 4.410 3.960 0.003 0.000 0.293 447 G C -0.785 174.127 174.900 0.020 0.000 1.298 447 G CA -0.207 44.892 45.100 -0.002 0.000 0.868 447 G HN 0.920 nan 8.290 nan 0.000 0.540 448 T N 0.983 115.447 114.554 -0.149 0.000 2.744 448 T HA 0.609 4.961 4.350 0.003 0.000 0.291 448 T C -1.209 173.282 174.700 -0.348 0.000 0.957 448 T CA 0.235 62.211 62.100 -0.205 0.000 1.002 448 T CB 0.584 69.351 68.868 -0.168 0.000 0.919 448 T HN 0.354 nan 8.240 nan 0.000 0.468 449 Y N 0.766 120.906 120.300 -0.266 0.000 2.364 449 Y HA 0.378 4.930 4.550 0.003 0.000 0.340 449 Y C 0.515 176.277 175.900 -0.229 0.000 0.975 449 Y CA -1.229 56.745 58.100 -0.211 0.000 1.089 449 Y CB 0.889 39.252 38.460 -0.161 0.000 1.192 449 Y HN 0.601 nan 8.280 nan 0.000 0.454 450 c N 2.600 121.160 118.600 -0.066 0.000 2.632 450 c HA 0.089 4.660 4.570 0.003 0.000 0.415 450 c C 0.551 174.599 174.090 -0.070 0.000 1.332 450 c CA -0.597 55.678 56.329 -0.090 0.000 1.874 450 c CB -0.731 41.721 42.510 -0.096 0.000 2.596 450 c HN 0.760 nan 8.230 nan 0.000 0.590 451 D N 1.732 122.086 120.400 -0.077 0.000 2.371 451 D HA 0.165 4.807 4.640 0.003 0.000 0.256 451 D C 0.924 177.173 176.300 -0.085 0.000 1.193 451 D CA -0.275 53.680 54.000 -0.076 0.000 0.881 451 D CB 0.962 41.707 40.800 -0.091 0.000 1.143 451 D HN 0.433 nan 8.370 nan 0.000 0.473 452 V N 2.549 122.422 119.914 -0.070 0.000 3.649 452 V HA 0.046 4.167 4.120 0.003 0.000 0.275 452 V C 1.532 177.583 176.094 -0.070 0.000 1.281 452 V CA 0.121 62.401 62.300 -0.033 0.000 1.143 452 V CB -0.588 31.273 31.823 0.063 0.000 0.892 452 V HN 0.495 nan 8.190 nan 0.000 0.441 453 I N 2.432 122.890 120.570 -0.186 0.000 2.270 453 I HA -0.068 4.104 4.170 0.003 0.000 0.239 453 I C 2.932 178.922 176.117 -0.211 0.000 1.080 453 I CA 2.008 63.119 61.300 -0.316 0.000 1.383 453 I CB -1.473 36.094 38.000 -0.721 0.000 1.097 453 I HN 0.564 nan 8.210 nan 0.000 0.420 454 S N 0.091 115.678 115.700 -0.188 0.000 2.399 454 S HA 0.091 4.563 4.470 0.003 0.000 0.231 454 S C 1.181 175.736 174.600 -0.075 0.000 1.022 454 S CA 0.793 58.919 58.200 -0.122 0.000 0.983 454 S CB -0.564 62.574 63.200 -0.103 0.000 0.803 454 S HN 0.520 nan 8.310 nan 0.000 0.480 455 G N -0.239 108.522 108.800 -0.066 0.000 2.677 455 G HA2 0.536 4.498 3.960 0.003 0.000 0.283 455 G HA3 0.536 4.498 3.960 0.003 0.000 0.283 455 G C -2.263 172.623 174.900 -0.023 0.000 1.221 455 G CA -0.604 44.474 45.100 -0.037 0.000 0.851 455 G HN 0.202 nan 8.290 nan 0.000 0.504 456 D N -0.089 120.301 120.400 -0.018 0.000 2.645 456 D HA 0.314 4.955 4.640 0.003 0.000 0.228 456 D C -0.942 175.344 176.300 -0.023 0.000 1.148 456 D CA -0.543 53.452 54.000 -0.007 0.000 0.860 456 D CB 2.975 43.782 40.800 0.012 0.000 1.548 456 D HN 0.394 nan 8.370 nan 0.000 0.460 457 K N 1.848 122.232 120.400 -0.027 0.000 2.297 457 K HA 0.476 4.798 4.320 0.003 0.000 0.286 457 K C -0.909 175.678 176.600 -0.022 0.000 1.053 457 K CA -0.095 56.169 56.287 -0.039 0.000 0.940 457 K CB 0.475 32.943 32.500 -0.053 0.000 1.019 457 K HN 0.396 nan 8.250 nan 0.000 0.475 458 I N 3.738 124.293 120.570 -0.024 0.000 2.610 458 I HA 0.105 4.277 4.170 0.003 0.000 0.289 458 I C -0.581 175.524 176.117 -0.020 0.000 1.163 458 I CA -1.031 60.260 61.300 -0.015 0.000 1.044 458 I CB 1.906 39.902 38.000 -0.007 0.000 1.251 458 I HN 0.782 nan 8.210 nan 0.000 0.424 459 N N 4.808 123.497 118.700 -0.018 0.000 2.686 459 N HA -0.204 4.538 4.740 0.003 0.000 0.261 459 N C 0.990 176.484 175.510 -0.026 0.000 1.001 459 N CA 1.390 54.429 53.050 -0.019 0.000 0.764 459 N CB -0.524 37.955 38.487 -0.014 0.000 0.898 459 N HN 1.230 nan 8.380 nan 0.000 0.544 460 G N -1.184 107.595 108.800 -0.034 0.000 2.189 460 G HA2 -0.352 3.610 3.960 0.003 0.000 0.267 460 G HA3 -0.352 3.610 3.960 0.003 0.000 0.267 460 G C 0.144 175.018 174.900 -0.044 0.000 0.975 460 G CA 0.767 45.842 45.100 -0.042 0.000 0.644 460 G HN 0.676 nan 8.290 nan 0.000 0.537 461 N N -1.501 117.175 118.700 -0.041 0.000 3.102 461 N HA 0.609 5.351 4.740 0.003 0.000 0.299 461 N C -0.816 174.665 175.510 -0.047 0.000 1.482 461 N CA 0.185 53.209 53.050 -0.043 0.000 0.785 461 N CB 1.727 40.197 38.487 -0.029 0.000 1.680 461 N HN 0.138 nan 8.380 nan 0.000 0.594 462 c N 0.157 118.727 118.600 -0.049 0.000 2.411 462 c HA 0.412 4.983 4.570 0.003 0.000 0.330 462 c C 1.747 175.815 174.090 -0.037 0.000 1.224 462 c CA -0.512 55.786 56.329 -0.052 0.000 1.770 462 c CB 0.838 43.304 42.510 -0.073 0.000 2.297 462 c HN 0.813 nan 8.230 nan 0.000 0.507 463 T N -1.077 113.458 114.554 -0.031 0.000 3.107 463 T HA 0.319 4.671 4.350 0.003 0.000 0.249 463 T C 0.787 175.470 174.700 -0.029 0.000 1.096 463 T CA 0.593 62.679 62.100 -0.023 0.000 1.012 463 T CB 0.124 68.984 68.868 -0.014 0.000 0.977 463 T HN 0.884 nan 8.240 nan 0.000 0.527 464 G N 0.779 109.555 108.800 -0.040 0.000 3.252 464 G HA2 0.677 4.638 3.960 0.003 0.000 0.181 464 G HA3 0.677 4.638 3.960 0.003 0.000 0.181 464 G C -0.749 174.119 174.900 -0.054 0.000 1.187 464 G CA -1.257 43.814 45.100 -0.048 0.000 0.886 464 G HN 0.388 nan 8.290 nan 0.000 0.615 465 I N 0.821 121.352 120.570 -0.065 0.000 2.696 465 I HA 0.215 4.387 4.170 0.003 0.000 0.284 465 I C 0.156 176.212 176.117 -0.102 0.000 1.129 465 I CA 0.246 61.505 61.300 -0.068 0.000 1.410 465 I CB 1.031 38.990 38.000 -0.067 0.000 1.399 465 I HN 0.136 nan 8.210 nan 0.000 0.579 466 K N 5.848 126.167 120.400 -0.135 0.000 2.221 466 K HA 0.592 4.913 4.320 0.003 0.000 0.258 466 K C -1.126 175.226 176.600 -0.413 0.000 0.944 466 K CA -0.781 55.335 56.287 -0.284 0.000 0.823 466 K CB 2.094 34.382 32.500 -0.353 0.000 1.113 466 K HN 0.315 nan 8.250 nan 0.000 0.431 467 I N 3.232 123.530 120.570 -0.453 0.000 2.433 467 I HA 0.250 4.422 4.170 0.003 0.000 0.292 467 I C -0.836 174.991 176.117 -0.484 0.000 1.001 467 I CA -0.837 60.215 61.300 -0.415 0.000 1.119 467 I CB 1.128 38.956 38.000 -0.287 0.000 1.289 467 I HN 0.537 nan 8.210 nan 0.000 0.438 468 Y N 5.026 125.253 120.300 -0.121 0.000 2.417 468 Y HA 0.403 4.954 4.550 0.003 0.000 0.336 468 Y C 0.262 176.119 175.900 -0.071 0.000 0.961 468 Y CA -0.781 57.287 58.100 -0.054 0.000 1.215 468 Y CB 1.450 39.869 38.460 -0.068 0.000 1.120 468 Y HN 0.172 nan 8.280 nan 0.000 0.499 469 V N 4.194 124.174 119.914 0.111 0.000 2.383 469 V HA 0.323 4.445 4.120 0.003 0.000 0.275 469 V C 0.287 176.421 176.094 0.067 0.000 1.036 469 V CA -0.598 61.725 62.300 0.039 0.000 0.889 469 V CB 0.938 32.779 31.823 0.030 0.000 0.985 469 V HN 0.882 nan 8.190 nan 0.000 0.459 470 S N 2.625 118.337 115.700 0.021 0.000 2.694 470 S HA 0.272 4.743 4.470 0.003 0.000 0.278 470 S C 0.809 175.415 174.600 0.010 0.000 1.152 470 S CA -0.517 57.694 58.200 0.019 0.000 1.010 470 S CB 0.891 64.092 63.200 0.001 0.000 1.104 470 S HN 0.607 nan 8.310 nan 0.000 0.547 471 D N 1.314 121.718 120.400 0.006 0.000 2.221 471 D HA -0.085 4.556 4.640 0.003 0.000 0.204 471 D C 1.042 177.341 176.300 -0.002 0.000 0.982 471 D CA 1.550 55.553 54.000 0.004 0.000 0.857 471 D CB -0.413 40.388 40.800 0.001 0.000 0.934 471 D HN 0.801 nan 8.370 nan 0.000 0.475 472 D N -1.569 118.826 120.400 -0.009 0.000 2.328 472 D HA 0.152 4.794 4.640 0.003 0.000 0.221 472 D C 1.490 177.772 176.300 -0.030 0.000 1.072 472 D CA 0.623 54.615 54.000 -0.014 0.000 0.850 472 D CB -0.073 40.721 40.800 -0.011 0.000 0.922 472 D HN 0.179 nan 8.370 nan 0.000 0.516 473 G N 0.144 108.921 108.800 -0.039 0.000 2.176 473 G HA2 -0.291 3.671 3.960 0.003 0.000 0.253 473 G HA3 -0.291 3.671 3.960 0.003 0.000 0.253 473 G C 0.183 175.006 174.900 -0.128 0.000 0.979 473 G CA 0.093 45.145 45.100 -0.080 0.000 0.641 473 G HN 0.432 nan 8.290 nan 0.000 0.530 474 K N 0.483 120.831 120.400 -0.088 0.000 2.144 474 K HA 0.735 5.056 4.320 0.003 0.000 0.270 474 K C 0.091 176.631 176.600 -0.098 0.000 1.005 474 K CA 0.278 56.510 56.287 -0.093 0.000 0.932 474 K CB 1.810 34.283 32.500 -0.045 0.000 1.021 474 K HN 0.744 nan 8.250 nan 0.000 0.462 475 A N 1.654 124.404 122.820 -0.116 0.000 2.549 475 A HA 0.302 4.624 4.320 0.003 0.000 0.297 475 A C -1.747 175.679 177.584 -0.263 0.000 1.061 475 A CA -0.723 51.182 52.037 -0.220 0.000 0.690 475 A CB 1.006 19.762 19.000 -0.406 0.000 1.287 475 A HN 0.827 nan 8.150 nan 0.000 0.402 476 H N 0.507 119.356 119.070 -0.369 0.000 2.620 476 H HA 0.652 5.210 4.556 0.003 0.000 0.313 476 H C -1.461 173.529 175.328 -0.565 0.000 1.075 476 H CA 0.117 55.984 56.048 -0.300 0.000 1.397 476 H CB 0.242 29.909 29.762 -0.159 0.000 1.446 476 H HN 0.403 nan 8.280 nan 0.000 0.493 477 F N 2.258 121.768 119.950 -0.733 0.000 2.495 477 F HA 0.392 4.920 4.527 0.003 0.000 0.327 477 F C 0.058 175.482 175.800 -0.628 0.000 1.103 477 F CA -0.729 56.938 58.000 -0.555 0.000 0.949 477 F CB 2.093 40.765 39.000 -0.547 0.000 1.142 477 F HN 0.413 nan 8.300 nan 0.000 0.457 478 S N 4.160 119.768 115.700 -0.152 0.000 2.779 478 S HA 0.707 5.179 4.470 0.003 0.000 0.293 478 S C -1.123 173.473 174.600 -0.006 0.000 1.150 478 S CA -0.374 57.797 58.200 -0.048 0.000 1.057 478 S CB 0.129 63.375 63.200 0.076 0.000 1.021 478 S HN 0.525 nan 8.310 nan 0.000 0.485 479 I N 3.698 124.277 120.570 0.015 0.000 2.439 479 I HA 0.304 4.476 4.170 0.003 0.000 0.283 479 I C 0.371 176.538 176.117 0.083 0.000 1.023 479 I CA -0.578 60.744 61.300 0.038 0.000 1.100 479 I CB 1.907 39.922 38.000 0.025 0.000 1.238 479 I HN 0.562 nan 8.210 nan 0.000 0.445 480 S N 4.766 120.505 115.700 0.066 0.000 2.572 480 S HA 0.037 4.508 4.470 0.003 0.000 0.279 480 S C 1.463 176.096 174.600 0.056 0.000 1.341 480 S CA -0.428 57.816 58.200 0.072 0.000 1.043 480 S CB 0.526 63.762 63.200 0.060 0.000 0.887 480 S HN 0.766 nan 8.310 nan 0.000 0.516 481 N N 2.495 121.224 118.700 0.049 0.000 2.512 481 N HA -0.103 4.639 4.740 0.003 0.000 0.183 481 N C 1.166 176.692 175.510 0.027 0.000 1.073 481 N CA 1.026 54.085 53.050 0.014 0.000 0.911 481 N CB -0.471 38.008 38.487 -0.013 0.000 0.964 481 N HN 0.578 nan 8.380 nan 0.000 0.447 482 S N -0.996 114.728 115.700 0.039 0.000 2.605 482 S HA 0.433 4.905 4.470 0.003 0.000 0.217 482 S C 0.817 175.435 174.600 0.030 0.000 0.958 482 S CA -0.502 57.719 58.200 0.034 0.000 0.919 482 S CB -0.153 63.069 63.200 0.037 0.000 0.780 482 S HN 0.477 nan 8.310 nan 0.000 0.507 483 A N 1.623 124.462 122.820 0.032 0.000 2.511 483 A HA 0.276 4.598 4.320 0.003 0.000 0.242 483 A C 1.107 178.709 177.584 0.031 0.000 1.069 483 A CA -0.260 51.792 52.037 0.026 0.000 0.763 483 A CB 0.036 19.051 19.000 0.025 0.000 1.001 483 A HN 0.532 nan 8.150 nan 0.000 0.498 484 E N 0.808 121.020 120.200 0.019 0.000 2.153 484 E HA -0.127 4.225 4.350 0.003 0.000 0.194 484 E C -0.451 176.179 176.600 0.051 0.000 0.988 484 E CA 1.113 57.527 56.400 0.024 0.000 0.811 484 E CB 0.148 29.848 29.700 -0.000 0.000 0.746 484 E HN 0.668 nan 8.360 nan 0.000 0.466 485 D N 0.388 120.810 120.400 0.038 0.000 2.408 485 D HA 0.110 4.752 4.640 0.003 0.000 0.261 485 D C -2.320 174.030 176.300 0.083 0.000 1.190 485 D CA -1.359 52.691 54.000 0.084 0.000 0.910 485 D CB 1.493 42.251 40.800 -0.070 0.000 1.097 485 D HN 0.040 nan 8.370 nan 0.000 0.522 486 P HA 0.154 nan 4.420 nan 0.000 0.220 486 P C -0.878 176.569 177.300 0.245 0.000 1.778 486 P CA -0.307 62.888 63.100 0.158 0.000 0.912 486 P CB -0.828 30.947 31.700 0.124 0.000 1.861 487 F N -1.066 118.809 119.950 -0.125 0.000 2.678 487 F HA 0.654 5.182 4.527 0.003 0.000 0.308 487 F C -1.789 173.829 175.800 -0.303 0.000 1.118 487 F CA -1.945 55.869 58.000 -0.310 0.000 0.959 487 F CB 0.815 39.502 39.000 -0.521 0.000 1.305 487 F HN -0.266 nan 8.300 nan 0.000 0.443 488 I N 2.191 122.536 120.570 -0.376 0.000 2.730 488 I HA 0.850 5.021 4.170 0.003 0.000 0.298 488 I C -0.866 175.043 176.117 -0.346 0.000 1.089 488 I CA -1.242 59.857 61.300 -0.336 0.000 1.041 488 I CB 2.190 40.114 38.000 -0.127 0.000 1.235 488 I HN 1.051 nan 8.210 nan 0.000 0.423 489 A N 6.801 129.482 122.820 -0.230 0.000 2.488 489 A HA 0.882 5.203 4.320 0.003 0.000 0.298 489 A C -1.051 176.572 177.584 0.065 0.000 1.044 489 A CA -0.471 51.493 52.037 -0.121 0.000 0.693 489 A CB 1.553 20.422 19.000 -0.219 0.000 1.272 489 A HN 0.694 nan 8.150 nan 0.000 0.402 490 I N -0.211 120.464 120.570 0.176 0.000 2.828 490 I HA 0.951 5.123 4.170 0.003 0.000 0.302 490 I C -0.642 175.551 176.117 0.128 0.000 1.101 490 I CA -0.965 60.382 61.300 0.079 0.000 1.031 490 I CB 2.421 40.409 38.000 -0.021 0.000 1.231 490 I HN 0.985 nan 8.210 nan 0.000 0.427 491 H N 2.364 121.499 119.070 0.109 0.000 2.933 491 H HA 0.729 5.287 4.556 0.003 0.000 0.310 491 H C 0.384 175.796 175.328 0.140 0.000 1.351 491 H CA -0.351 55.682 56.048 -0.025 0.000 1.137 491 H CB 1.122 30.712 29.762 -0.287 0.000 1.853 491 H HN 0.635 nan 8.280 nan 0.000 0.539 492 A N -0.071 122.919 122.820 0.282 0.000 1.986 492 A HA -0.187 4.135 4.320 0.003 0.000 0.220 492 A C 1.380 179.077 177.584 0.188 0.000 1.171 492 A CA 1.978 54.152 52.037 0.228 0.000 0.640 492 A CB -0.812 18.252 19.000 0.106 0.000 0.811 492 A HN 0.781 nan 8.150 nan 0.000 0.451 493 E N -0.262 120.152 120.200 0.357 0.000 2.479 493 E HA 0.019 4.370 4.350 0.003 0.000 0.193 493 E C 1.265 177.893 176.600 0.047 0.000 1.049 493 E CA 0.504 57.022 56.400 0.197 0.000 0.870 493 E CB 0.103 29.928 29.700 0.209 0.000 0.944 493 E HN 0.722 nan 8.360 nan 0.000 0.492 494 S N 0.256 115.849 115.700 -0.177 0.000 2.557 494 S HA 0.105 4.577 4.470 0.003 0.000 0.223 494 S C 0.591 175.080 174.600 -0.185 0.000 0.969 494 S CA -0.442 57.612 58.200 -0.244 0.000 0.927 494 S CB 0.093 63.018 63.200 -0.458 0.000 0.806 494 S HN -0.025 nan 8.310 nan 0.000 0.489 495 K N 1.813 122.064 120.400 -0.248 0.000 2.322 495 K HA 0.348 4.670 4.320 0.003 0.000 0.283 495 K C -0.151 176.246 176.600 -0.338 0.000 1.042 495 K CA -0.487 55.450 56.287 -0.582 0.000 0.958 495 K CB 0.460 32.492 32.500 -0.779 0.000 0.984 495 K HN 0.321 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.028 121.223 -0.326 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 496 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502