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 3baw_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.984 175.900 0.139 0.000 1.272 2 Y CA 0.000 58.202 58.100 0.170 0.000 1.940 2 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 3 S N 4.462 120.241 115.700 0.131 0.000 2.499 3 S HA 0.271 4.748 4.470 0.012 0.000 0.279 3 S C -1.440 172.868 174.600 -0.486 0.000 1.219 3 S CA -1.452 56.651 58.200 -0.161 0.000 1.062 3 S CB 1.127 64.284 63.200 -0.071 0.000 0.978 3 S HN 0.055 nan 8.310 nan 0.000 0.489 4 P HA -0.056 nan 4.420 nan 0.000 0.226 4 P C -0.300 176.742 177.300 -0.430 0.000 1.153 4 P CA 0.630 62.774 63.100 -1.593 0.000 0.777 4 P CB -0.246 30.206 31.700 -2.078 0.000 0.794 5 N N -0.592 117.971 118.700 -0.229 0.000 2.776 5 N HA -0.090 4.657 4.740 0.012 0.000 0.250 5 N C 0.040 175.626 175.510 0.126 0.000 1.112 5 N CA 1.386 54.444 53.050 0.014 0.000 0.733 5 N CB -2.500 35.999 38.487 0.020 0.000 1.097 5 N HN 0.400 nan 8.380 nan 0.000 0.558 6 T N -2.562 112.015 114.554 0.038 0.000 2.868 6 T HA 0.227 4.584 4.350 0.012 0.000 0.292 6 T C 0.538 175.272 174.700 0.058 0.000 1.028 6 T CA -0.485 61.668 62.100 0.089 0.000 1.059 6 T CB 1.968 70.894 68.868 0.097 0.000 0.991 6 T HN 0.176 nan 8.240 nan 0.000 0.531 7 Q N 0.733 120.554 119.800 0.036 0.000 2.361 7 Q HA 0.050 4.397 4.340 0.012 0.000 0.276 7 Q C 0.029 176.036 176.000 0.012 0.000 1.022 7 Q CA -0.407 55.400 55.803 0.006 0.000 0.898 7 Q CB 0.455 29.182 28.738 -0.018 0.000 1.246 7 Q HN 0.628 nan 8.270 nan 0.000 0.410 8 Q N 1.430 121.234 119.800 0.007 0.000 2.478 8 Q HA 0.004 4.351 4.340 0.012 0.000 0.323 8 Q C 0.542 176.542 176.000 -0.000 0.000 1.087 8 Q CA 1.954 57.760 55.803 0.004 0.000 1.056 8 Q CB -0.351 28.389 28.738 0.002 0.000 1.018 8 Q HN 0.877 nan 8.270 nan 0.000 0.387 9 G N 3.685 112.485 108.800 -0.000 0.000 2.179 9 G HA2 -0.243 3.724 3.960 0.012 0.000 0.220 9 G HA3 -0.243 3.724 3.960 0.012 0.000 0.220 9 G C -0.183 174.709 174.900 -0.013 0.000 0.990 9 G CA -0.090 45.004 45.100 -0.010 0.000 0.646 9 G HN 0.541 nan 8.290 nan 0.000 0.517 10 R N 0.640 121.144 120.500 0.007 0.000 2.343 10 R HA 0.550 4.897 4.340 0.012 0.000 0.320 10 R C 1.026 177.352 176.300 0.043 0.000 0.956 10 R CA 0.211 56.316 56.100 0.008 0.000 0.836 10 R CB 1.050 31.371 30.300 0.034 0.000 1.151 10 R HN 0.278 nan 8.270 nan 0.000 0.450 11 T N -2.471 112.070 114.554 -0.022 0.000 3.129 11 T HA 0.246 4.603 4.350 0.012 0.000 0.267 11 T C 0.354 174.835 174.700 -0.365 0.000 1.018 11 T CA -0.246 61.830 62.100 -0.039 0.000 0.903 11 T CB 0.366 69.188 68.868 -0.077 0.000 1.067 11 T HN 0.271 nan 8.240 nan 0.000 0.549 12 S N 1.179 116.688 115.700 -0.319 0.000 2.588 12 S HA 0.785 5.262 4.470 0.012 0.000 0.275 12 S C -0.856 173.646 174.600 -0.163 0.000 1.130 12 S CA -1.103 56.794 58.200 -0.506 0.000 0.855 12 S CB 1.810 64.772 63.200 -0.396 0.000 1.116 12 S HN 0.588 nan 8.310 nan 0.000 0.472 13 I N -1.156 119.331 120.570 -0.138 0.000 2.846 13 I HA 0.926 5.103 4.170 0.012 0.000 0.307 13 I C -1.049 175.119 176.117 0.085 0.000 1.053 13 I CA -1.101 60.255 61.300 0.093 0.000 1.050 13 I CB 1.831 39.900 38.000 0.114 0.000 1.239 13 I HN 0.444 nan 8.210 nan 0.000 0.439 14 V N 3.331 123.326 119.914 0.135 0.000 2.604 14 V HA 0.411 4.538 4.120 0.012 0.000 0.305 14 V C -1.045 175.074 176.094 0.041 0.000 1.043 14 V CA -0.348 61.993 62.300 0.069 0.000 0.888 14 V CB 1.553 33.362 31.823 -0.023 0.000 0.995 14 V HN 0.878 nan 8.190 nan 0.000 0.429 15 H N 6.884 125.917 119.070 -0.062 0.000 2.911 15 H HA 0.383 4.945 4.556 0.011 0.000 0.273 15 H C -0.232 175.026 175.328 -0.117 0.000 1.157 15 H CA -0.470 55.560 56.048 -0.029 0.000 1.402 15 H CB 0.314 30.086 29.762 0.016 0.000 1.463 15 H HN 0.626 nan 8.280 nan 0.000 0.475 16 L N 6.932 128.029 121.223 -0.208 0.000 2.423 16 L HA 0.070 4.417 4.340 0.012 0.000 0.249 16 L C 0.151 176.860 176.870 -0.268 0.000 1.276 16 L CA -0.572 53.837 54.840 -0.719 0.000 1.199 16 L CB -0.816 40.561 42.059 -1.136 0.000 1.407 16 L HN 0.464 nan 8.230 nan 0.000 0.410 17 F N 4.199 123.874 119.950 -0.458 0.000 2.539 17 F HA -0.069 4.465 4.527 0.012 0.000 0.393 17 F C 1.356 177.379 175.800 0.372 0.000 1.032 17 F CA 0.313 58.144 58.000 -0.283 0.000 1.120 17 F CB -0.193 38.550 39.000 -0.429 0.000 1.014 17 F HN 0.498 nan 8.300 nan 0.000 0.546 18 E N 2.411 122.671 120.200 0.100 0.000 3.496 18 E HA -0.299 4.058 4.350 0.012 0.000 0.300 18 E C -0.551 176.192 176.600 0.237 0.000 0.877 18 E CA 0.882 57.312 56.400 0.050 0.000 1.050 18 E CB -1.701 27.882 29.700 -0.195 0.000 1.532 18 E HN 0.619 nan 8.360 nan 0.000 0.447 19 W N 1.632 122.882 121.300 -0.083 0.000 2.170 19 W HA 0.227 4.898 4.660 0.017 0.000 0.336 19 W C 1.483 177.851 176.519 -0.252 0.000 1.283 19 W CA -0.067 57.111 57.345 -0.279 0.000 1.224 19 W CB 0.279 29.578 29.460 -0.269 0.000 1.132 19 W HN -0.100 nan 8.180 nan 0.000 0.571 20 R N 1.736 122.162 120.500 -0.123 0.000 2.531 20 R HA 0.107 4.454 4.340 0.012 0.000 0.273 20 R C 1.058 177.381 176.300 0.040 0.000 1.070 20 R CA -0.393 55.552 56.100 -0.257 0.000 1.112 20 R CB 0.569 30.739 30.300 -0.216 0.000 1.049 20 R HN 0.693 nan 8.270 nan 0.000 0.508 21 W N 1.018 122.359 121.300 0.069 0.000 2.321 21 W HA -0.250 4.417 4.660 0.012 0.000 0.306 21 W C 2.039 178.562 176.519 0.007 0.000 1.217 21 W CA 0.576 57.948 57.345 0.043 0.000 1.257 21 W CB -0.442 29.057 29.460 0.065 0.000 1.145 21 W HN 0.478 nan 8.180 nan 0.000 0.509 22 V N -1.641 118.402 119.914 0.215 0.000 2.407 22 V HA -0.279 3.848 4.120 0.012 0.000 0.248 22 V C 1.661 177.800 176.094 0.074 0.000 1.055 22 V CA 2.292 64.657 62.300 0.109 0.000 1.049 22 V CB -0.967 30.888 31.823 0.053 0.000 0.662 22 V HN 0.108 nan 8.190 nan 0.000 0.455 23 D N 0.515 120.945 120.400 0.051 0.000 2.144 23 D HA -0.022 4.624 4.640 0.012 0.000 0.200 23 D C 2.231 178.656 176.300 0.209 0.000 0.978 23 D CA 1.831 55.847 54.000 0.026 0.000 0.833 23 D CB -0.011 40.667 40.800 -0.204 0.000 0.961 23 D HN 0.514 nan 8.370 nan 0.000 0.470 24 I N 1.435 122.168 120.570 0.273 0.000 2.252 24 I HA -0.224 3.953 4.170 0.012 0.000 0.245 24 I C 2.617 178.777 176.117 0.073 0.000 1.102 24 I CA 0.728 62.146 61.300 0.196 0.000 1.385 24 I CB -0.233 37.874 38.000 0.179 0.000 1.064 24 I HN -0.099 nan 8.210 nan 0.000 0.414 25 A N 1.236 124.093 122.820 0.063 0.000 1.883 25 A HA -0.200 4.127 4.320 0.012 0.000 0.217 25 A C 2.298 179.893 177.584 0.018 0.000 1.186 25 A CA 1.599 53.639 52.037 0.005 0.000 0.624 25 A CB -0.930 18.078 19.000 0.012 0.000 0.822 25 A HN 0.382 nan 8.150 nan 0.000 0.444 26 L N -1.207 120.043 121.223 0.045 0.000 2.046 26 L HA -0.183 4.164 4.340 0.012 0.000 0.208 26 L C 2.654 179.564 176.870 0.066 0.000 1.077 26 L CA 1.692 56.559 54.840 0.045 0.000 0.747 26 L CB -0.451 41.631 42.059 0.038 0.000 0.896 26 L HN 0.456 nan 8.230 nan 0.000 0.432 27 E N -0.308 119.952 120.200 0.100 0.000 2.110 27 E HA -0.206 4.151 4.350 0.012 0.000 0.193 27 E C 2.255 178.887 176.600 0.053 0.000 0.988 27 E CA 1.453 57.922 56.400 0.116 0.000 0.804 27 E CB -0.230 29.560 29.700 0.151 0.000 0.745 27 E HN 0.425 nan 8.360 nan 0.000 0.458 28 c N 0.555 119.156 118.600 0.002 0.000 2.432 28 c HA -0.109 4.468 4.570 0.012 0.000 0.277 28 c C 2.356 176.446 174.090 0.000 0.000 1.249 28 c CA 1.224 57.537 56.329 -0.027 0.000 1.725 28 c CB -0.895 41.575 42.510 -0.067 0.000 2.028 28 c HN 0.542 nan 8.230 nan 0.000 0.477 29 E N 0.467 120.673 120.200 0.010 0.000 2.072 29 E HA -0.171 4.186 4.350 0.012 0.000 0.190 29 E C 2.367 178.990 176.600 0.039 0.000 0.982 29 E CA 1.019 57.429 56.400 0.016 0.000 0.803 29 E CB -0.237 29.471 29.700 0.014 0.000 0.755 29 E HN 0.705 nan 8.360 nan 0.000 0.453 30 R N -0.862 119.680 120.500 0.069 0.000 2.173 30 R HA -0.016 4.331 4.340 0.012 0.000 0.208 30 R C 1.269 177.667 176.300 0.163 0.000 1.035 30 R CA 1.029 57.189 56.100 0.101 0.000 1.004 30 R CB -0.004 30.361 30.300 0.108 0.000 0.917 30 R HN 0.209 nan 8.270 nan 0.000 0.462 31 Y N 0.364 120.668 120.300 0.006 0.000 3.012 31 Y HA 0.276 4.833 4.550 0.012 0.000 0.236 31 Y C 1.926 177.816 175.900 -0.017 0.000 1.017 31 Y CA -0.128 57.972 58.100 0.001 0.000 1.364 31 Y CB 0.260 38.713 38.460 -0.012 0.000 1.491 31 Y HN -0.186 nan 8.280 nan 0.000 0.435 32 L N 0.269 121.526 121.223 0.058 0.000 2.043 32 L HA -0.242 4.105 4.340 0.012 0.000 0.212 32 L C 2.575 179.498 176.870 0.089 0.000 1.075 32 L CA 1.575 56.400 54.840 -0.026 0.000 0.752 32 L CB -1.056 40.949 42.059 -0.090 0.000 0.891 32 L HN 0.353 nan 8.230 nan 0.000 0.432 33 A N 0.825 123.666 122.820 0.035 0.000 1.845 33 A HA -0.103 4.224 4.320 0.012 0.000 0.215 33 A C 0.222 177.818 177.584 0.020 0.000 1.195 33 A CA 1.730 53.783 52.037 0.027 0.000 0.616 33 A CB -1.942 17.059 19.000 0.003 0.000 0.832 33 A HN 0.336 nan 8.150 nan 0.000 0.443 34 P HA -0.127 nan 4.420 nan 0.000 0.220 34 P C 0.488 177.762 177.300 -0.043 0.000 1.148 34 P CA 1.035 64.116 63.100 -0.032 0.000 0.803 34 P CB -0.047 31.625 31.700 -0.048 0.000 0.782 35 K N -0.880 119.493 120.400 -0.046 0.000 2.444 35 K HA 0.187 4.514 4.320 0.012 0.000 0.193 35 K C 1.434 178.097 176.600 0.105 0.000 1.024 35 K CA 0.541 56.835 56.287 0.012 0.000 1.077 35 K CB -0.798 31.690 32.500 -0.019 0.000 0.833 35 K HN 0.259 nan 8.250 nan 0.000 0.517 36 G N 1.568 110.426 108.800 0.096 0.000 2.147 36 G HA2 -0.268 3.699 3.960 0.012 0.000 0.244 36 G HA3 -0.268 3.699 3.960 0.012 0.000 0.244 36 G C -0.148 174.772 174.900 0.032 0.000 1.005 36 G CA -0.303 44.818 45.100 0.036 0.000 0.713 36 G HN 0.186 nan 8.290 nan 0.000 0.515 37 F N 0.668 120.612 119.950 -0.009 0.000 2.484 37 F HA 0.480 5.020 4.527 0.022 0.000 0.360 37 F C 1.837 177.648 175.800 0.018 0.000 1.101 37 F CA 0.960 58.967 58.000 0.010 0.000 1.251 37 F CB 1.265 40.284 39.000 0.031 0.000 1.132 37 F HN 0.001 nan 8.300 nan 0.000 0.570 38 G N 1.630 110.525 108.800 0.158 0.000 2.408 38 G HA2 0.379 4.346 3.960 0.012 0.000 0.215 38 G HA3 0.379 4.346 3.960 0.012 0.000 0.215 38 G C 0.529 175.566 174.900 0.228 0.000 1.156 38 G CA 0.709 45.910 45.100 0.169 0.000 0.793 38 G HN 1.020 nan 8.290 nan 0.000 0.535 39 G N -2.111 106.858 108.800 0.282 0.000 2.488 39 G HA2 0.458 4.425 3.960 0.012 0.000 0.301 39 G HA3 0.458 4.425 3.960 0.012 0.000 0.301 39 G C -2.195 172.857 174.900 0.253 0.000 1.339 39 G CA -0.246 45.037 45.100 0.304 0.000 0.803 39 G HN 0.473 nan 8.290 nan 0.000 0.482 40 V N 0.473 120.514 119.914 0.212 0.000 2.531 40 V HA 0.548 4.675 4.120 0.012 0.000 0.301 40 V C -0.180 176.057 176.094 0.238 0.000 1.034 40 V CA -0.650 61.724 62.300 0.123 0.000 0.865 40 V CB 1.617 33.413 31.823 -0.046 0.000 0.995 40 V HN 0.839 nan 8.190 nan 0.000 0.424 41 Q N 3.680 123.627 119.800 0.245 0.000 2.322 41 Q HA 0.590 4.937 4.340 0.012 0.000 0.256 41 Q C -0.606 175.571 176.000 0.294 0.000 0.960 41 Q CA -0.456 55.513 55.803 0.277 0.000 0.934 41 Q CB 1.737 30.584 28.738 0.183 0.000 1.200 41 Q HN 0.803 nan 8.270 nan 0.000 0.435 42 V N 1.334 121.403 119.914 0.259 0.000 2.837 42 V HA 0.557 4.684 4.120 0.012 0.000 0.310 42 V C 0.159 176.513 176.094 0.433 0.000 1.059 42 V CA -0.811 61.705 62.300 0.360 0.000 1.004 42 V CB 1.614 33.603 31.823 0.276 0.000 1.045 42 V HN 0.755 nan 8.190 nan 0.000 0.465 43 S N 3.062 119.086 115.700 0.539 0.000 2.600 43 S HA 0.331 4.808 4.470 0.012 0.000 0.265 43 S C -2.369 172.455 174.600 0.373 0.000 1.325 43 S CA -0.402 58.065 58.200 0.445 0.000 1.002 43 S CB 0.203 63.621 63.200 0.364 0.000 0.921 43 S HN 0.844 nan 8.310 nan 0.000 0.554 44 P HA 0.000 nan 4.420 nan 0.000 0.255 44 P C -1.871 175.569 177.300 0.234 0.000 1.161 44 P CA -0.528 62.647 63.100 0.125 0.000 0.768 44 P CB 0.041 31.679 31.700 -0.103 0.000 0.746 45 P HA -0.048 nan 4.420 nan 0.000 0.249 45 P C -0.219 177.170 177.300 0.148 0.000 1.229 45 P CA 0.576 63.845 63.100 0.282 0.000 0.788 45 P CB 0.234 31.795 31.700 -0.232 0.000 1.072 46 N N 0.567 119.334 118.700 0.111 0.000 2.508 46 N HA 0.058 4.805 4.740 0.012 0.000 0.285 46 N C -0.236 175.245 175.510 -0.049 0.000 1.144 46 N CA -0.483 52.573 53.050 0.011 0.000 0.978 46 N CB 1.422 39.833 38.487 -0.127 0.000 1.180 46 N HN -0.044 nan 8.380 nan 0.000 0.484 47 E N 0.620 120.772 120.200 -0.081 0.000 2.529 47 E HA -0.095 4.262 4.350 0.012 0.000 0.259 47 E C -0.387 176.110 176.600 -0.171 0.000 0.966 47 E CA 0.020 56.355 56.400 -0.107 0.000 0.937 47 E CB 0.288 29.928 29.700 -0.101 0.000 0.923 47 E HN 0.734 nan 8.360 nan 0.000 0.468 48 N N 2.000 120.600 118.700 -0.167 0.000 2.577 48 N HA 0.250 4.996 4.740 0.012 0.000 0.285 48 N C -0.909 174.460 175.510 -0.236 0.000 1.309 48 N CA -0.778 52.154 53.050 -0.197 0.000 0.798 48 N CB 1.016 39.412 38.487 -0.152 0.000 1.463 48 N HN 0.186 nan 8.380 nan 0.000 0.518 49 V N 0.342 120.114 119.914 -0.237 0.000 2.572 49 V HA 0.296 4.423 4.120 0.012 0.000 0.291 49 V C 0.655 176.664 176.094 -0.142 0.000 1.039 49 V CA -0.520 61.664 62.300 -0.193 0.000 1.055 49 V CB 0.519 32.303 31.823 -0.064 0.000 0.969 49 V HN 0.834 nan 8.190 nan 0.000 0.482 50 A N 7.314 130.072 122.820 -0.103 0.000 2.343 50 A HA 0.607 4.934 4.320 0.012 0.000 0.305 50 A C -0.235 177.161 177.584 -0.313 0.000 1.308 50 A CA -0.295 51.590 52.037 -0.253 0.000 0.949 50 A CB -0.336 18.566 19.000 -0.163 0.000 1.148 50 A HN 0.767 nan 8.150 nan 0.000 0.545 51 I N 2.568 122.878 120.570 -0.434 0.000 2.315 51 I HA 0.211 4.388 4.170 0.012 0.000 0.291 51 I C -0.177 175.631 176.117 -0.515 0.000 1.006 51 I CA -0.128 60.971 61.300 -0.333 0.000 1.265 51 I CB 1.176 39.003 38.000 -0.288 0.000 1.387 51 I HN 0.776 nan 8.210 nan 0.000 0.475 52 Y N 3.354 123.612 120.300 -0.070 0.000 2.467 52 Y HA 0.177 4.735 4.550 0.012 0.000 0.250 52 Y C 0.654 176.570 175.900 0.026 0.000 1.155 52 Y CA -0.305 57.803 58.100 0.014 0.000 1.249 52 Y CB 0.297 38.810 38.460 0.089 0.000 1.146 52 Y HN 0.521 nan 8.280 nan 0.000 0.524 53 N N 1.453 120.185 118.700 0.054 0.000 2.607 53 N HA 0.231 4.977 4.740 0.012 0.000 0.271 53 N C -2.897 172.561 175.510 -0.087 0.000 1.142 53 N CA -1.792 51.245 53.050 -0.022 0.000 0.810 53 N CB 1.164 39.664 38.487 0.022 0.000 1.306 53 N HN -0.164 nan 8.380 nan 0.000 0.536 54 P HA 0.146 nan 4.420 nan 0.000 0.274 54 P C -0.500 176.638 177.300 -0.270 0.000 1.260 54 P CA -0.370 62.396 63.100 -0.557 0.000 0.793 54 P CB 0.560 31.381 31.700 -1.466 0.000 1.048 55 F N 2.359 122.164 119.950 -0.242 0.000 2.487 55 F HA 0.097 4.631 4.527 0.012 0.000 0.364 55 F C 0.768 176.582 175.800 0.025 0.000 1.126 55 F CA -0.190 57.816 58.000 0.010 0.000 1.135 55 F CB -0.318 38.774 39.000 0.154 0.000 1.127 55 F HN 0.218 nan 8.300 nan 0.000 0.559 56 R N 3.632 123.688 120.500 -0.739 0.000 3.092 56 R HA -0.164 4.183 4.340 0.012 0.000 0.245 56 R C -2.603 173.433 176.300 -0.440 0.000 0.881 56 R CA 0.298 55.958 56.100 -0.734 0.000 0.614 56 R CB -2.405 27.316 30.300 -0.965 0.000 1.128 56 R HN 0.415 nan 8.270 nan 0.000 0.483 57 P HA -0.047 nan 4.420 nan 0.000 0.272 57 P C 1.510 178.467 177.300 -0.572 0.000 1.230 57 P CA -0.452 62.324 63.100 -0.540 0.000 0.788 57 P CB 0.244 31.144 31.700 -1.333 0.000 0.949 58 W N 3.153 124.306 121.300 -0.244 0.000 2.363 58 W HA -0.121 4.546 4.660 0.013 0.000 0.296 58 W C 1.682 178.284 176.519 0.138 0.000 1.212 58 W CA 0.893 58.230 57.345 -0.014 0.000 1.260 58 W CB -1.868 27.756 29.460 0.273 0.000 1.131 58 W HN 0.463 nan 8.180 nan 0.000 0.530 59 W N 3.461 124.157 121.300 -1.006 0.000 2.961 59 W HA 0.000 4.666 4.660 0.011 0.000 0.240 59 W C 1.510 177.900 176.519 -0.215 0.000 1.305 59 W CA 0.933 57.786 57.345 -0.820 0.000 1.465 59 W CB -1.455 27.206 29.460 -1.332 0.000 1.135 59 W HN 0.242 nan 8.180 nan 0.000 0.688 60 E N 1.703 121.758 120.200 -0.241 0.000 2.347 60 E HA -0.129 4.228 4.350 0.012 0.000 0.196 60 E C 1.752 178.324 176.600 -0.047 0.000 1.008 60 E CA 0.622 56.949 56.400 -0.121 0.000 0.852 60 E CB -0.465 29.035 29.700 -0.333 0.000 0.783 60 E HN 0.249 nan 8.360 nan 0.000 0.505 61 R N -0.360 120.109 120.500 -0.052 0.000 2.323 61 R HA 0.013 4.360 4.340 0.012 0.000 0.198 61 R C 0.245 176.337 176.300 -0.346 0.000 0.988 61 R CA 0.494 56.486 56.100 -0.179 0.000 1.041 61 R CB 0.039 30.224 30.300 -0.191 0.000 0.926 61 R HN 0.303 nan 8.270 nan 0.000 0.476 62 Y N 0.212 120.611 120.300 0.165 0.000 2.658 62 Y HA 0.238 4.794 4.550 0.010 0.000 0.276 62 Y C 0.099 176.143 175.900 0.239 0.000 1.167 62 Y CA -0.135 58.102 58.100 0.229 0.000 1.230 62 Y CB 0.672 39.304 38.460 0.287 0.000 1.144 62 Y HN -0.109 nan 8.280 nan 0.000 0.529 63 Q N 1.136 121.040 119.800 0.172 0.000 2.932 63 Q HA 0.278 4.625 4.340 0.012 0.000 0.248 63 Q C -2.742 173.250 176.000 -0.014 0.000 0.982 63 Q CA -2.055 53.827 55.803 0.133 0.000 0.730 63 Q CB 1.432 30.244 28.738 0.124 0.000 1.249 63 Q HN 0.066 nan 8.270 nan 0.000 0.476 64 P HA -0.075 nan 4.420 nan 0.000 0.266 64 P C 0.137 177.282 177.300 -0.258 0.000 1.195 64 P CA 0.200 63.182 63.100 -0.198 0.000 0.768 64 P CB 1.163 32.718 31.700 -0.242 0.000 0.838 65 V N 0.772 120.501 119.914 -0.308 0.000 3.359 65 V HA 0.113 4.240 4.120 0.012 0.000 0.245 65 V C 0.809 176.799 176.094 -0.173 0.000 1.247 65 V CA 1.460 63.591 62.300 -0.282 0.000 1.145 65 V CB 0.444 31.950 31.823 -0.529 0.000 0.906 65 V HN 0.806 nan 8.190 nan 0.000 0.464 66 S N -2.294 113.203 115.700 -0.338 0.000 2.683 66 S HA 0.438 4.915 4.470 0.012 0.000 0.269 66 S C -0.817 173.408 174.600 -0.625 0.000 1.165 66 S CA -0.381 57.558 58.200 -0.435 0.000 0.840 66 S CB 0.839 63.933 63.200 -0.176 0.000 1.169 66 S HN -0.040 nan 8.310 nan 0.000 0.490 67 Y N 0.941 121.097 120.300 -0.239 0.000 2.524 67 Y HA 0.455 5.012 4.550 0.012 0.000 0.266 67 Y C 0.615 176.434 175.900 -0.135 0.000 1.180 67 Y CA -0.756 57.110 58.100 -0.390 0.000 1.244 67 Y CB -0.146 38.032 38.460 -0.470 0.000 1.125 67 Y HN 0.396 nan 8.280 nan 0.000 0.524 68 K N 1.244 121.655 120.400 0.018 0.000 2.401 68 K HA 0.164 4.491 4.320 0.012 0.000 0.278 68 K C -0.149 176.497 176.600 0.077 0.000 1.018 68 K CA -0.014 56.316 56.287 0.072 0.000 0.981 68 K CB 0.616 33.142 32.500 0.043 0.000 0.933 68 K HN 0.179 nan 8.250 nan 0.000 0.477 69 L N 3.905 125.192 121.223 0.107 0.000 2.391 69 L HA 0.123 4.470 4.340 0.012 0.000 0.249 69 L C -0.168 176.785 176.870 0.139 0.000 1.308 69 L CA -0.496 54.383 54.840 0.065 0.000 1.209 69 L CB -0.246 41.773 42.059 -0.066 0.000 1.401 69 L HN 0.590 nan 8.230 nan 0.000 0.416 70 c N 2.080 120.747 118.600 0.112 0.000 2.660 70 c HA 0.678 5.255 4.570 0.012 0.000 0.336 70 c C 0.421 174.539 174.090 0.046 0.000 1.058 70 c CA -0.090 56.298 56.329 0.099 0.000 1.368 70 c CB 0.374 42.927 42.510 0.072 0.000 1.884 70 c HN 0.814 nan 8.230 nan 0.000 0.454 71 T N 1.993 116.567 114.554 0.034 0.000 2.654 71 T HA 0.497 4.854 4.350 0.012 0.000 0.289 71 T C 0.951 175.572 174.700 -0.131 0.000 1.062 71 T CA -0.659 61.410 62.100 -0.051 0.000 1.041 71 T CB 1.001 69.844 68.868 -0.041 0.000 1.417 71 T HN 0.524 nan 8.240 nan 0.000 0.510 72 R N 0.099 120.493 120.500 -0.177 0.000 2.285 72 R HA 0.056 4.403 4.340 0.012 0.000 0.213 72 R C 1.994 178.107 176.300 -0.311 0.000 1.068 72 R CA 0.867 56.845 56.100 -0.204 0.000 1.004 72 R CB -0.377 29.805 30.300 -0.196 0.000 0.873 72 R HN 0.532 nan 8.270 nan 0.000 0.467 73 S N -0.503 114.887 115.700 -0.516 0.000 2.496 73 S HA 0.142 4.619 4.470 0.012 0.000 0.224 73 S C 0.693 174.662 174.600 -1.053 0.000 0.996 73 S CA 0.641 58.264 58.200 -0.962 0.000 0.927 73 S CB 0.748 62.832 63.200 -1.860 0.000 0.774 73 S HN 0.635 nan 8.310 nan 0.000 0.524 74 G N 1.427 109.871 108.800 -0.594 0.000 2.369 74 G HA2 0.143 4.110 3.960 0.012 0.000 0.307 74 G HA3 0.143 4.110 3.960 0.012 0.000 0.307 74 G C -1.286 173.706 174.900 0.153 0.000 1.327 74 G CA -0.721 44.268 45.100 -0.184 0.000 0.963 74 G HN 0.328 nan 8.290 nan 0.000 0.590 75 N N -0.683 118.162 118.700 0.241 0.000 2.476 75 N HA 0.424 5.171 4.740 0.012 0.000 0.287 75 N C 1.166 176.882 175.510 0.343 0.000 1.262 75 N CA 0.150 53.347 53.050 0.246 0.000 0.980 75 N CB 0.821 39.404 38.487 0.160 0.000 1.163 75 N HN 0.808 nan 8.380 nan 0.000 0.592 76 E N -0.895 119.454 120.200 0.248 0.000 2.085 76 E HA -0.262 4.095 4.350 0.012 0.000 0.194 76 E C 0.373 177.130 176.600 0.263 0.000 0.994 76 E CA 1.581 58.129 56.400 0.247 0.000 0.801 76 E CB -0.138 29.684 29.700 0.202 0.000 0.743 76 E HN 0.555 nan 8.360 nan 0.000 0.453 77 D N 0.412 120.940 120.400 0.214 0.000 2.117 77 D HA -0.137 4.510 4.640 0.012 0.000 0.198 77 D C 1.737 178.149 176.300 0.187 0.000 0.982 77 D CA 1.106 55.212 54.000 0.177 0.000 0.828 77 D CB -0.184 40.697 40.800 0.135 0.000 0.967 77 D HN 0.382 nan 8.370 nan 0.000 0.464 78 E N -0.338 120.012 120.200 0.249 0.000 2.153 78 E HA -0.148 4.209 4.350 0.012 0.000 0.194 78 E C 1.838 178.611 176.600 0.287 0.000 0.988 78 E CA 0.352 56.922 56.400 0.284 0.000 0.811 78 E CB -0.161 29.753 29.700 0.357 0.000 0.746 78 E HN 0.252 nan 8.360 nan 0.000 0.466 79 F N 2.171 122.195 119.950 0.123 0.000 2.113 79 F HA -0.114 4.419 4.527 0.011 0.000 0.297 79 F C 2.225 177.878 175.800 -0.244 0.000 1.103 79 F CA 1.429 59.211 58.000 -0.362 0.000 1.248 79 F CB 0.091 38.832 39.000 -0.430 0.000 0.999 79 F HN -0.205 nan 8.300 nan 0.000 0.475 80 R N 0.216 120.727 120.500 0.018 0.000 2.081 80 R HA -0.217 4.130 4.340 0.012 0.000 0.235 80 R C 2.197 178.435 176.300 -0.104 0.000 1.131 80 R CA 1.445 57.520 56.100 -0.041 0.000 0.960 80 R CB -1.366 28.998 30.300 0.107 0.000 0.856 80 R HN 0.428 nan 8.270 nan 0.000 0.436 81 N N 1.519 120.200 118.700 -0.031 0.000 2.094 81 N HA -0.231 4.516 4.740 0.012 0.000 0.191 81 N C 1.823 177.275 175.510 -0.097 0.000 1.023 81 N CA 1.643 54.682 53.050 -0.019 0.000 0.857 81 N CB -0.045 38.464 38.487 0.035 0.000 1.013 81 N HN 0.262 nan 8.380 nan 0.000 0.426 82 M N 0.627 120.116 119.600 -0.184 0.000 2.067 82 M HA -0.137 4.350 4.480 0.012 0.000 0.260 82 M C 2.005 178.080 176.300 -0.374 0.000 1.069 82 M CA 1.415 56.563 55.300 -0.253 0.000 1.117 82 M CB -0.129 32.278 32.600 -0.322 0.000 1.334 82 M HN -0.031 nan 8.290 nan 0.000 0.407 83 V N 0.609 120.189 119.914 -0.557 0.000 2.332 83 V HA -0.276 3.851 4.120 0.012 0.000 0.248 83 V C 2.347 178.144 176.094 -0.495 0.000 1.055 83 V CA 2.383 64.340 62.300 -0.572 0.000 1.038 83 V CB -1.312 30.146 31.823 -0.609 0.000 0.651 83 V HN 0.600 nan 8.190 nan 0.000 0.450 84 T N -0.374 114.009 114.554 -0.284 0.000 2.674 84 T HA -0.212 4.145 4.350 0.012 0.000 0.265 84 T C 2.095 176.726 174.700 -0.116 0.000 1.039 84 T CA 1.747 63.790 62.100 -0.095 0.000 1.150 84 T CB -0.244 68.711 68.868 0.146 0.000 0.864 84 T HN 0.412 nan 8.240 nan 0.000 0.427 85 R N -0.029 120.407 120.500 -0.107 0.000 2.081 85 R HA -0.035 4.312 4.340 0.012 0.000 0.235 85 R C 2.806 179.022 176.300 -0.141 0.000 1.131 85 R CA 1.335 57.386 56.100 -0.080 0.000 0.960 85 R CB -0.707 29.561 30.300 -0.054 0.000 0.856 85 R HN 0.382 nan 8.270 nan 0.000 0.436 86 c N 0.580 119.046 118.600 -0.223 0.000 2.453 86 c HA -0.023 4.554 4.570 0.012 0.000 0.277 86 c C 2.311 176.211 174.090 -0.317 0.000 1.262 86 c CA 0.462 56.648 56.329 -0.239 0.000 1.718 86 c CB -0.959 41.388 42.510 -0.271 0.000 2.031 86 c HN 0.514 nan 8.230 nan 0.000 0.480 87 N N 1.588 119.965 118.700 -0.539 0.000 2.149 87 N HA -0.105 4.641 4.740 0.012 0.000 0.188 87 N C 1.304 176.530 175.510 -0.475 0.000 1.019 87 N CA 1.148 53.719 53.050 -0.798 0.000 0.857 87 N CB -0.664 36.702 38.487 -1.869 0.000 0.997 87 N HN 0.506 nan 8.380 nan 0.000 0.426 88 N N 0.246 118.818 118.700 -0.213 0.000 2.364 88 N HA -0.089 4.658 4.740 0.012 0.000 0.183 88 N C 1.324 176.822 175.510 -0.020 0.000 1.022 88 N CA 0.635 53.705 53.050 0.033 0.000 0.883 88 N CB 0.054 38.597 38.487 0.094 0.000 0.965 88 N HN 0.274 nan 8.380 nan 0.000 0.438 89 V N -4.566 115.303 119.914 -0.076 0.000 3.376 89 V HA 0.552 4.679 4.120 0.012 0.000 0.313 89 V C 1.086 177.140 176.094 -0.066 0.000 1.393 89 V CA 0.120 62.389 62.300 -0.051 0.000 1.125 89 V CB -0.037 31.763 31.823 -0.038 0.000 1.037 89 V HN 0.162 nan 8.190 nan 0.000 0.440 90 G N 0.289 109.020 108.800 -0.114 0.000 2.147 90 G HA2 -0.189 3.778 3.960 0.012 0.000 0.244 90 G HA3 -0.189 3.778 3.960 0.012 0.000 0.244 90 G C -0.056 174.785 174.900 -0.098 0.000 1.005 90 G CA 0.134 45.165 45.100 -0.114 0.000 0.713 90 G HN 0.907 nan 8.290 nan 0.000 0.515 91 V N 1.941 121.779 119.914 -0.127 0.000 2.384 91 V HA 0.600 4.727 4.120 0.012 0.000 0.287 91 V C 0.579 176.575 176.094 -0.164 0.000 1.020 91 V CA -1.304 60.945 62.300 -0.084 0.000 0.850 91 V CB 1.478 33.265 31.823 -0.060 0.000 0.987 91 V HN 0.331 nan 8.190 nan 0.000 0.436 92 R N 4.002 124.432 120.500 -0.117 0.000 2.577 92 R HA 0.543 4.890 4.340 0.012 0.000 0.269 92 R C -0.596 175.462 176.300 -0.403 0.000 1.084 92 R CA -0.725 55.211 56.100 -0.273 0.000 1.163 92 R CB 0.812 30.945 30.300 -0.277 0.000 1.100 92 R HN 0.418 nan 8.270 nan 0.000 0.547 93 I N 2.396 122.595 120.570 -0.618 0.000 2.436 93 I HA 0.283 4.460 4.170 0.012 0.000 0.289 93 I C -0.783 174.881 176.117 -0.755 0.000 1.010 93 I CA -0.939 60.037 61.300 -0.541 0.000 1.098 93 I CB 1.164 38.872 38.000 -0.487 0.000 1.266 93 I HN 0.416 nan 8.210 nan 0.000 0.434 94 Y N 4.806 125.045 120.300 -0.101 0.000 2.328 94 Y HA 0.466 5.023 4.550 0.011 0.000 0.336 94 Y C 0.236 176.067 175.900 -0.114 0.000 0.960 94 Y CA -0.914 57.118 58.100 -0.114 0.000 1.134 94 Y CB 1.907 40.446 38.460 0.131 0.000 1.166 94 Y HN 0.185 nan 8.280 nan 0.000 0.464 95 V N 3.252 123.076 119.914 -0.151 0.000 2.509 95 V HA 0.086 4.213 4.120 0.012 0.000 0.284 95 V C -0.067 176.102 176.094 0.125 0.000 1.047 95 V CA -0.676 61.630 62.300 0.009 0.000 0.952 95 V CB 1.337 33.160 31.823 0.001 0.000 0.988 95 V HN 0.663 nan 8.190 nan 0.000 0.469 96 D N 4.349 124.842 120.400 0.154 0.000 2.374 96 D HA 0.310 4.957 4.640 0.012 0.000 0.240 96 D C 0.095 176.510 176.300 0.192 0.000 1.229 96 D CA -0.082 54.005 54.000 0.146 0.000 0.895 96 D CB 1.188 42.101 40.800 0.188 0.000 1.046 96 D HN 0.673 nan 8.370 nan 0.000 0.498 97 A N 4.268 127.194 122.820 0.177 0.000 2.316 97 A HA 0.378 4.705 4.320 0.012 0.000 0.311 97 A C -0.077 177.584 177.584 0.129 0.000 1.339 97 A CA -0.662 51.485 52.037 0.183 0.000 0.960 97 A CB 0.549 19.589 19.000 0.067 0.000 1.152 97 A HN 0.381 nan 8.150 nan 0.000 0.547 98 V N 5.525 125.520 119.914 0.134 0.000 2.284 98 V HA 0.157 4.284 4.120 0.012 0.000 0.260 98 V C 0.836 176.913 176.094 -0.029 0.000 1.084 98 V CA 0.294 62.616 62.300 0.037 0.000 0.894 98 V CB -0.470 31.367 31.823 0.024 0.000 1.119 98 V HN 0.869 nan 8.190 nan 0.000 0.484 99 I N 0.456 120.997 120.570 -0.049 0.000 4.154 99 I HA 0.349 4.526 4.170 0.012 0.000 0.334 99 I C 1.504 177.582 176.117 -0.065 0.000 1.371 99 I CA 0.177 61.462 61.300 -0.024 0.000 1.110 99 I CB 0.144 38.132 38.000 -0.020 0.000 1.085 99 I HN 0.463 nan 8.210 nan 0.000 0.398 100 N N 1.594 120.213 118.700 -0.135 0.000 2.300 100 N HA -0.068 4.679 4.740 0.012 0.000 0.179 100 N C 0.617 176.134 175.510 0.012 0.000 1.016 100 N CA 1.087 54.126 53.050 -0.018 0.000 0.876 100 N CB 0.179 38.745 38.487 0.131 0.000 0.979 100 N HN 0.680 nan 8.380 nan 0.000 0.432 101 H N -3.605 115.491 119.070 0.044 0.000 2.933 101 H HA 0.333 4.896 4.556 0.012 0.000 0.310 101 H C -0.508 174.810 175.328 -0.016 0.000 1.351 101 H CA -0.905 55.159 56.048 0.026 0.000 1.137 101 H CB 0.562 30.337 29.762 0.021 0.000 1.853 101 H HN -0.169 nan 8.280 nan 0.000 0.539 102 M N 0.727 120.398 119.600 0.117 0.000 2.407 102 M HA 0.312 4.799 4.480 0.012 0.000 0.235 102 M C 0.940 177.292 176.300 0.088 0.000 0.846 102 M CA -0.476 54.760 55.300 -0.106 0.000 1.540 102 M CB 0.395 32.638 32.600 -0.596 0.000 1.274 102 M HN 0.887 nan 8.290 nan 0.000 0.802 103 C N -0.016 119.328 119.300 0.073 0.000 2.560 103 C HA 0.762 5.229 4.460 0.012 0.000 0.334 103 C C 1.027 176.084 174.990 0.113 0.000 1.404 103 C CA -0.934 58.167 59.018 0.139 0.000 2.410 103 C CB -0.725 27.120 27.740 0.175 0.000 2.268 103 C HN 0.846 nan 8.230 nan 0.000 0.673 104 G N 1.582 110.432 108.800 0.083 0.000 2.414 104 G HA2 0.152 4.119 3.960 0.012 0.000 0.236 104 G HA3 0.152 4.119 3.960 0.012 0.000 0.236 104 G C 0.944 175.865 174.900 0.036 0.000 1.293 104 G CA 0.266 45.382 45.100 0.026 0.000 0.869 104 G HN 1.050 nan 8.290 nan 0.000 0.556 105 N N 1.442 120.133 118.700 -0.014 0.000 2.453 105 N HA -0.103 4.644 4.740 0.012 0.000 0.183 105 N C 1.628 177.120 175.510 -0.030 0.000 1.041 105 N CA 1.074 54.104 53.050 -0.033 0.000 0.900 105 N CB 0.056 38.505 38.487 -0.063 0.000 0.961 105 N HN 0.430 nan 8.380 nan 0.000 0.443 106 A N 0.630 123.440 122.820 -0.018 0.000 2.267 106 A HA 0.285 4.612 4.320 0.012 0.000 0.213 106 A C 0.787 178.367 177.584 -0.006 0.000 1.192 106 A CA -0.337 51.688 52.037 -0.021 0.000 0.851 106 A CB 0.141 19.128 19.000 -0.022 0.000 0.881 106 A HN 0.096 nan 8.150 nan 0.000 0.494 107 V N 1.808 121.739 119.914 0.028 0.000 2.673 107 V HA 0.049 4.176 4.120 0.012 0.000 0.303 107 V C 0.771 176.847 176.094 -0.029 0.000 1.046 107 V CA 0.062 62.395 62.300 0.055 0.000 1.126 107 V CB 0.992 32.919 31.823 0.173 0.000 0.934 107 V HN 0.429 nan 8.190 nan 0.000 0.487 108 S N 3.727 119.393 115.700 -0.057 0.000 2.562 108 S HA 0.427 4.904 4.470 0.012 0.000 0.281 108 S C 0.523 174.919 174.600 -0.341 0.000 1.333 108 S CA -0.150 57.964 58.200 -0.144 0.000 1.052 108 S CB 0.925 64.070 63.200 -0.093 0.000 0.884 108 S HN 1.064 nan 8.310 nan 0.000 0.506 109 A N 2.406 124.987 122.820 -0.398 0.000 2.406 109 A HA 0.719 5.046 4.320 0.012 0.000 0.243 109 A C 1.016 178.242 177.584 -0.597 0.000 1.082 109 A CA 0.427 52.062 52.037 -0.670 0.000 0.786 109 A CB -0.355 18.380 19.000 -0.442 0.000 1.029 109 A HN 1.383 nan 8.150 nan 0.000 0.495 110 G N -1.069 107.235 108.800 -0.825 0.000 2.291 110 G HA2 0.377 4.344 3.960 0.012 0.000 0.249 110 G HA3 0.377 4.344 3.960 0.012 0.000 0.249 110 G C 0.061 174.794 174.900 -0.278 0.000 1.340 110 G CA 0.656 45.551 45.100 -0.342 0.000 1.017 110 G HN 1.817 nan 8.290 nan 0.000 0.470 111 T N -2.418 112.144 114.554 0.013 0.000 3.331 111 T HA 0.534 4.891 4.350 0.012 0.000 0.282 111 T C 0.733 175.569 174.700 0.227 0.000 1.010 111 T CA 1.006 63.212 62.100 0.177 0.000 0.928 111 T CB 0.707 69.679 68.868 0.173 0.000 1.154 111 T HN 1.189 nan 8.240 nan 0.000 0.516 112 S N 2.898 118.753 115.700 0.259 0.000 4.183 112 S HA 0.455 4.932 4.470 0.012 0.000 0.195 112 S C 0.255 175.039 174.600 0.307 0.000 1.421 112 S CA -0.534 57.833 58.200 0.279 0.000 0.920 112 S CB -1.007 62.351 63.200 0.264 0.000 1.525 112 S HN 0.762 nan 8.310 nan 0.000 0.447 113 S N 0.928 116.755 115.700 0.211 0.000 2.599 113 S HA 0.396 4.873 4.470 0.012 0.000 0.287 113 S C 1.105 175.711 174.600 0.011 0.000 1.105 113 S CA -0.358 57.866 58.200 0.041 0.000 0.899 113 S CB 1.097 64.288 63.200 -0.015 0.000 1.100 113 S HN 0.451 nan 8.310 nan 0.000 0.482 114 T N -3.028 111.493 114.554 -0.055 0.000 3.025 114 T HA -0.084 4.273 4.350 0.012 0.000 0.270 114 T C 1.096 175.791 174.700 -0.009 0.000 1.126 114 T CA 1.040 63.112 62.100 -0.046 0.000 1.105 114 T CB -0.629 68.190 68.868 -0.082 0.000 0.884 114 T HN 0.646 nan 8.240 nan 0.000 0.522 115 c N 0.611 119.215 118.600 0.006 0.000 3.525 115 c HA 0.673 5.250 4.570 0.012 0.000 0.289 115 c C 2.028 176.151 174.090 0.056 0.000 1.496 115 c CA -0.134 56.214 56.329 0.031 0.000 1.804 115 c CB -0.954 41.572 42.510 0.027 0.000 2.708 115 c HN 0.886 nan 8.230 nan 0.000 0.642 116 G N 1.653 110.497 108.800 0.074 0.000 2.162 116 G HA2 -0.226 3.741 3.960 0.012 0.000 0.260 116 G HA3 -0.226 3.741 3.960 0.012 0.000 0.260 116 G C 0.205 175.189 174.900 0.141 0.000 0.976 116 G CA 0.634 45.798 45.100 0.108 0.000 0.655 116 G HN 0.591 nan 8.290 nan 0.000 0.533 117 S N -0.301 115.478 115.700 0.132 0.000 2.562 117 S HA 0.420 4.897 4.470 0.012 0.000 0.281 117 S C 0.077 174.850 174.600 0.289 0.000 1.333 117 S CA -0.341 57.961 58.200 0.170 0.000 1.052 117 S CB 0.819 64.085 63.200 0.110 0.000 0.884 117 S HN 0.565 nan 8.310 nan 0.000 0.506 118 Y N 4.013 124.415 120.300 0.169 0.000 2.336 118 Y HA 0.525 5.082 4.550 0.012 0.000 0.331 118 Y C -0.451 175.602 175.900 0.254 0.000 1.211 118 Y CA -0.683 57.513 58.100 0.159 0.000 1.346 118 Y CB 0.358 38.844 38.460 0.043 0.000 1.271 118 Y HN 0.576 nan 8.280 nan 0.000 0.538 119 F N 2.998 122.348 119.950 -1.001 0.000 2.665 119 F HA 0.409 4.943 4.527 0.012 0.000 0.308 119 F C -2.002 173.144 175.800 -1.090 0.000 1.112 119 F CA -1.535 55.941 58.000 -0.874 0.000 0.972 119 F CB 1.150 39.846 39.000 -0.506 0.000 1.295 119 F HN 0.425 nan 8.300 nan 0.000 0.440 120 N N 3.188 121.343 118.700 -0.908 0.000 2.648 120 N HA 0.409 5.156 4.740 0.012 0.000 0.261 120 N C -2.526 172.675 175.510 -0.516 0.000 1.138 120 N CA -2.162 50.487 53.050 -0.668 0.000 0.804 120 N CB 1.945 40.228 38.487 -0.340 0.000 1.237 120 N HN 0.288 nan 8.380 nan 0.000 0.532 121 P HA -0.066 nan 4.420 nan 0.000 0.216 121 P C 1.297 178.495 177.300 -0.168 0.000 1.153 121 P CA 1.331 64.322 63.100 -0.182 0.000 0.858 121 P CB 0.212 31.900 31.700 -0.020 0.000 0.789 122 G N -0.355 108.348 108.800 -0.161 0.000 2.422 122 G HA2 -0.245 3.722 3.960 0.012 0.000 0.218 122 G HA3 -0.245 3.722 3.960 0.012 0.000 0.218 122 G C 1.522 176.357 174.900 -0.108 0.000 1.146 122 G CA 1.295 46.323 45.100 -0.120 0.000 0.769 122 G HN 0.442 nan 8.290 nan 0.000 0.547 123 S N -0.734 114.897 115.700 -0.114 0.000 2.575 123 S HA 0.191 4.668 4.470 0.012 0.000 0.215 123 S C 1.176 175.749 174.600 -0.045 0.000 0.966 123 S CA 0.175 58.335 58.200 -0.067 0.000 0.911 123 S CB 0.184 63.362 63.200 -0.036 0.000 0.780 123 S HN 0.297 nan 8.310 nan 0.000 0.514 124 R N 0.982 121.424 120.500 -0.096 0.000 3.651 124 R HA -0.096 4.251 4.340 0.012 0.000 0.292 124 R C -1.546 174.877 176.300 0.205 0.000 1.161 124 R CA 0.863 56.947 56.100 -0.025 0.000 0.787 124 R CB -2.910 27.415 30.300 0.040 0.000 1.249 124 R HN 0.564 nan 8.270 nan 0.000 0.476 125 D N 0.286 120.660 120.400 -0.043 0.000 2.303 125 D HA 0.369 5.016 4.640 0.012 0.000 0.236 125 D C -0.136 176.031 176.300 -0.222 0.000 1.068 125 D CA -0.161 53.874 54.000 0.059 0.000 0.830 125 D CB 0.528 41.377 40.800 0.082 0.000 1.109 125 D HN -0.059 nan 8.370 nan 0.000 0.496 126 F N 2.964 123.098 119.950 0.306 0.000 2.622 126 F HA 0.219 4.754 4.527 0.012 0.000 0.338 126 F C -1.394 174.525 175.800 0.199 0.000 1.334 126 F CA -1.605 56.549 58.000 0.257 0.000 1.179 126 F CB 1.593 40.772 39.000 0.299 0.000 1.471 126 F HN 0.148 nan 8.300 nan 0.000 0.576 127 P HA -0.259 nan 4.420 nan 0.000 0.218 127 P C 1.433 178.830 177.300 0.161 0.000 1.146 127 P CA 1.583 64.815 63.100 0.221 0.000 0.813 127 P CB 0.331 32.161 31.700 0.217 0.000 0.778 128 A N -0.464 122.448 122.820 0.152 0.000 2.067 128 A HA -0.041 4.286 4.320 0.012 0.000 0.219 128 A C 2.345 179.942 177.584 0.022 0.000 1.158 128 A CA 1.244 53.331 52.037 0.083 0.000 0.661 128 A CB -1.279 17.761 19.000 0.067 0.000 0.801 128 A HN 0.106 nan 8.150 nan 0.000 0.452 129 V N 0.457 120.360 119.914 -0.019 0.000 2.256 129 V HA 0.009 4.136 4.120 0.012 0.000 0.240 129 V C -1.381 174.674 176.094 -0.065 0.000 1.036 129 V CA 1.482 63.686 62.300 -0.161 0.000 1.008 129 V CB -1.104 30.373 31.823 -0.576 0.000 0.648 129 V HN 0.490 nan 8.190 nan 0.000 0.453 130 P HA 0.388 nan 4.420 nan 0.000 0.292 130 P C -1.965 175.449 177.300 0.190 0.000 1.300 130 P CA -0.297 62.868 63.100 0.109 0.000 0.900 130 P CB 1.800 33.603 31.700 0.172 0.000 1.139 131 Y N -0.189 120.326 120.300 0.360 0.000 2.485 131 Y HA 0.512 5.069 4.550 0.011 0.000 0.345 131 Y C 1.046 177.211 175.900 0.442 0.000 0.998 131 Y CA -0.355 57.964 58.100 0.366 0.000 1.059 131 Y CB 2.292 40.926 38.460 0.291 0.000 1.234 131 Y HN 0.496 nan 8.280 nan 0.000 0.461 132 S N -0.835 115.209 115.700 0.572 0.000 2.851 132 S HA 0.580 5.057 4.470 0.012 0.000 0.317 132 S C 1.047 175.949 174.600 0.503 0.000 1.144 132 S CA -0.278 58.215 58.200 0.488 0.000 0.862 132 S CB 1.137 64.574 63.200 0.394 0.000 1.259 132 S HN 0.810 nan 8.310 nan 0.000 0.564 133 G N -0.336 108.638 108.800 0.289 0.000 2.462 133 G HA2 -0.126 3.841 3.960 0.012 0.000 0.220 133 G HA3 -0.126 3.841 3.960 0.012 0.000 0.220 133 G C 0.715 175.661 174.900 0.076 0.000 1.121 133 G CA 0.455 45.653 45.100 0.163 0.000 0.758 133 G HN 0.755 nan 8.290 nan 0.000 0.559 134 W N 0.868 122.262 121.300 0.155 0.000 2.525 134 W HA 0.137 4.804 4.660 0.011 0.000 0.259 134 W C 1.193 177.721 176.519 0.016 0.000 1.253 134 W CA 0.401 57.789 57.345 0.073 0.000 1.262 134 W CB 0.370 29.846 29.460 0.026 0.000 1.122 134 W HN 0.119 nan 8.180 nan 0.000 0.607 135 D N -1.128 119.344 120.400 0.120 0.000 2.342 135 D HA 0.099 4.745 4.640 0.012 0.000 0.221 135 D C -0.349 175.535 176.300 -0.693 0.000 1.101 135 D CA 0.416 54.268 54.000 -0.245 0.000 0.837 135 D CB -0.150 40.465 40.800 -0.310 0.000 0.938 135 D HN 0.026 nan 8.370 nan 0.000 0.508 136 F N 0.267 120.234 119.950 0.028 0.000 2.598 136 F HA 0.315 4.849 4.527 0.011 0.000 0.327 136 F C 1.295 177.106 175.800 0.019 0.000 1.057 136 F CA -1.122 56.875 58.000 -0.006 0.000 0.957 136 F CB 0.819 39.819 39.000 0.001 0.000 1.278 136 F HN -0.361 nan 8.300 nan 0.000 0.484 137 N N 1.054 119.882 118.700 0.213 0.000 2.362 137 N HA -0.025 4.722 4.740 0.012 0.000 0.211 137 N C 0.736 176.309 175.510 0.105 0.000 1.170 137 N CA 0.298 53.429 53.050 0.136 0.000 0.828 137 N CB -0.299 38.263 38.487 0.125 0.000 1.034 137 N HN 0.578 nan 8.380 nan 0.000 0.475 138 D N 0.622 121.084 120.400 0.103 0.000 2.106 138 D HA -0.158 4.489 4.640 0.012 0.000 0.191 138 D C 1.827 178.147 176.300 0.033 0.000 0.997 138 D CA 1.464 55.494 54.000 0.049 0.000 0.834 138 D CB -0.045 40.769 40.800 0.023 0.000 0.956 138 D HN 0.361 nan 8.370 nan 0.000 0.448 139 G N 0.810 109.630 108.800 0.033 0.000 2.403 139 G HA2 -0.250 3.717 3.960 0.012 0.000 0.216 139 G HA3 -0.250 3.717 3.960 0.012 0.000 0.216 139 G C 1.578 176.504 174.900 0.042 0.000 1.154 139 G CA 0.774 45.891 45.100 0.028 0.000 0.784 139 G HN 0.242 nan 8.290 nan 0.000 0.538 140 K N -0.227 120.209 120.400 0.060 0.000 2.057 140 K HA -0.075 4.252 4.320 0.012 0.000 0.206 140 K C 1.200 177.841 176.600 0.069 0.000 1.050 140 K CA 0.561 56.890 56.287 0.071 0.000 0.935 140 K CB -0.454 32.103 32.500 0.094 0.000 0.715 140 K HN 0.275 nan 8.250 nan 0.000 0.439 141 c N 3.448 122.086 118.600 0.063 0.000 2.642 141 c HA 0.092 4.669 4.570 0.012 0.000 0.420 141 c C 1.465 175.575 174.090 0.033 0.000 1.349 141 c CA -0.444 55.914 56.329 0.048 0.000 1.821 141 c CB 0.353 42.884 42.510 0.034 0.000 2.637 141 c HN 0.557 nan 8.230 nan 0.000 0.605 142 K N 3.835 124.252 120.400 0.029 0.000 2.354 142 K HA 0.088 4.415 4.320 0.012 0.000 0.194 142 K C 0.680 177.285 176.600 0.008 0.000 1.038 142 K CA 0.407 56.706 56.287 0.020 0.000 1.052 142 K CB -1.207 31.309 32.500 0.027 0.000 0.861 142 K HN 0.797 nan 8.250 nan 0.000 0.535 143 T N -1.679 112.875 114.554 0.000 0.000 2.898 143 T HA 0.306 4.663 4.350 0.012 0.000 0.301 143 T C 1.475 176.170 174.700 -0.007 0.000 1.049 143 T CA 0.005 62.100 62.100 -0.008 0.000 1.095 143 T CB 1.416 70.273 68.868 -0.019 0.000 0.976 143 T HN 0.175 nan 8.240 nan 0.000 0.539 144 G N 0.555 109.350 108.800 -0.008 0.000 2.443 144 G HA2 -0.149 3.818 3.960 0.012 0.000 0.219 144 G HA3 -0.149 3.818 3.960 0.012 0.000 0.219 144 G C 1.670 176.563 174.900 -0.013 0.000 1.131 144 G CA 0.739 45.834 45.100 -0.009 0.000 0.775 144 G HN 0.954 nan 8.290 nan 0.000 0.547 145 S N -1.251 114.439 115.700 -0.016 0.000 2.486 145 S HA 0.371 4.848 4.470 0.012 0.000 0.220 145 S C 1.961 176.546 174.600 -0.024 0.000 1.011 145 S CA 1.038 59.225 58.200 -0.021 0.000 0.921 145 S CB 0.142 63.328 63.200 -0.023 0.000 0.785 145 S HN 1.468 nan 8.310 nan 0.000 0.517 146 G N 0.851 109.638 108.800 -0.022 0.000 2.195 146 G HA2 -0.172 3.795 3.960 0.012 0.000 0.246 146 G HA3 -0.172 3.795 3.960 0.012 0.000 0.246 146 G C -0.386 174.496 174.900 -0.030 0.000 0.984 146 G CA 0.247 45.335 45.100 -0.021 0.000 0.633 146 G HN 0.564 nan 8.290 nan 0.000 0.525 147 D N -0.121 120.256 120.400 -0.039 0.000 2.384 147 D HA 0.581 5.228 4.640 0.012 0.000 0.250 147 D C 0.956 177.219 176.300 -0.062 0.000 1.029 147 D CA -0.654 53.313 54.000 -0.054 0.000 0.990 147 D CB 0.931 41.697 40.800 -0.056 0.000 1.175 147 D HN 0.228 nan 8.370 nan 0.000 0.532 148 I N 1.158 121.675 120.570 -0.088 0.000 2.598 148 I HA -0.025 4.152 4.170 0.012 0.000 0.284 148 I C 1.299 177.369 176.117 -0.079 0.000 1.140 148 I CA 0.655 61.877 61.300 -0.130 0.000 1.420 148 I CB 0.466 38.336 38.000 -0.217 0.000 1.387 148 I HN 0.313 nan 8.210 nan 0.000 0.553 149 E N 3.585 123.741 120.200 -0.073 0.000 2.421 149 E HA 0.074 4.431 4.350 0.012 0.000 0.209 149 E C -0.086 176.522 176.600 0.014 0.000 0.871 149 E CA 0.019 56.410 56.400 -0.016 0.000 1.064 149 E CB 0.565 30.256 29.700 -0.015 0.000 1.075 149 E HN 0.573 nan 8.360 nan 0.000 0.513 150 N N -0.484 118.195 118.700 -0.035 0.000 2.533 150 N HA 0.100 4.847 4.740 0.012 0.000 0.289 150 N C -0.899 174.589 175.510 -0.037 0.000 1.103 150 N CA -0.271 52.791 53.050 0.020 0.000 0.877 150 N CB 0.567 39.062 38.487 0.014 0.000 1.419 150 N HN -0.113 nan 8.380 nan 0.000 0.517 151 Y N 1.870 122.167 120.300 -0.005 0.000 2.616 151 Y HA 0.104 4.661 4.550 0.011 0.000 0.296 151 Y C 1.257 177.147 175.900 -0.017 0.000 1.154 151 Y CA 0.662 58.754 58.100 -0.013 0.000 1.325 151 Y CB -0.006 38.444 38.460 -0.017 0.000 1.007 151 Y HN 0.654 nan 8.280 nan 0.000 0.542 152 N N -0.419 118.339 118.700 0.097 0.000 2.515 152 N HA -0.103 4.644 4.740 0.012 0.000 0.185 152 N C -0.100 175.423 175.510 0.022 0.000 1.109 152 N CA 0.237 53.321 53.050 0.056 0.000 0.903 152 N CB 0.170 38.684 38.487 0.045 0.000 0.969 152 N HN 0.115 nan 8.380 nan 0.000 0.450 153 D N 0.265 120.661 120.400 -0.006 0.000 2.485 153 D HA 0.284 4.931 4.640 0.012 0.000 0.229 153 D C 0.633 176.898 176.300 -0.059 0.000 1.101 153 D CA -0.544 53.444 54.000 -0.019 0.000 0.906 153 D CB 0.824 41.611 40.800 -0.022 0.000 1.019 153 D HN 0.085 nan 8.370 nan 0.000 0.516 154 A N 2.828 125.623 122.820 -0.041 0.000 2.076 154 A HA -0.163 4.164 4.320 0.012 0.000 0.220 154 A C 1.987 179.467 177.584 -0.173 0.000 1.160 154 A CA 1.705 53.679 52.037 -0.105 0.000 0.653 154 A CB -0.402 18.566 19.000 -0.054 0.000 0.801 154 A HN 0.569 nan 8.150 nan 0.000 0.455 155 T N 0.454 115.002 114.554 -0.012 0.000 2.732 155 T HA -0.165 4.192 4.350 0.012 0.000 0.261 155 T C 2.126 176.826 174.700 -0.000 0.000 1.040 155 T CA 1.615 63.777 62.100 0.103 0.000 1.145 155 T CB -0.338 68.663 68.868 0.223 0.000 0.866 155 T HN 0.881 nan 8.240 nan 0.000 0.427 156 Q N 1.048 120.827 119.800 -0.034 0.000 2.226 156 Q HA -0.035 4.312 4.340 0.012 0.000 0.204 156 Q C 2.129 178.047 176.000 -0.136 0.000 0.975 156 Q CA 1.111 56.878 55.803 -0.061 0.000 0.866 156 Q CB -0.764 27.933 28.738 -0.069 0.000 0.915 156 Q HN 0.307 nan 8.270 nan 0.000 0.440 157 V N 0.905 120.684 119.914 -0.224 0.000 2.490 157 V HA -0.219 3.908 4.120 0.012 0.000 0.250 157 V C 2.021 178.025 176.094 -0.151 0.000 1.061 157 V CA 2.045 64.184 62.300 -0.270 0.000 1.064 157 V CB -0.418 31.192 31.823 -0.356 0.000 0.670 157 V HN 0.286 nan 8.190 nan 0.000 0.461 158 R N -0.330 119.994 120.500 -0.293 0.000 2.175 158 R HA 0.077 4.424 4.340 0.012 0.000 0.202 158 R C 1.579 177.824 176.300 -0.091 0.000 1.018 158 R CA 0.731 56.609 56.100 -0.369 0.000 1.029 158 R CB -0.240 29.341 30.300 -1.198 0.000 0.959 158 R HN 0.443 nan 8.270 nan 0.000 0.480 159 D N -1.235 119.174 120.400 0.015 0.000 2.389 159 D HA 0.110 4.757 4.640 0.012 0.000 0.206 159 D C 0.004 176.342 176.300 0.063 0.000 1.055 159 D CA 0.263 54.331 54.000 0.115 0.000 0.856 159 D CB 0.313 41.226 40.800 0.189 0.000 0.957 159 D HN 0.063 nan 8.370 nan 0.000 0.509 160 c N 0.743 119.349 118.600 0.011 0.000 2.407 160 c HA 0.480 5.057 4.570 0.012 0.000 0.366 160 c C 0.690 174.760 174.090 -0.033 0.000 1.213 160 c CA -1.005 55.318 56.329 -0.010 0.000 2.011 160 c CB 1.337 43.825 42.510 -0.037 0.000 2.306 160 c HN 0.062 nan 8.230 nan 0.000 0.527 161 R N 1.161 121.634 120.500 -0.045 0.000 2.370 161 R HA 0.276 4.623 4.340 0.012 0.000 0.309 161 R C -0.517 175.696 176.300 -0.145 0.000 1.059 161 R CA -0.404 55.649 56.100 -0.079 0.000 0.981 161 R CB 0.135 30.394 30.300 -0.067 0.000 0.972 161 R HN 0.481 nan 8.270 nan 0.000 0.437 162 L N 4.848 125.930 121.223 -0.234 0.000 2.456 162 L HA -0.013 4.334 4.340 0.012 0.000 0.277 162 L C 0.366 177.083 176.870 -0.254 0.000 1.124 162 L CA 0.785 55.425 54.840 -0.334 0.000 0.880 162 L CB 0.172 41.879 42.059 -0.587 0.000 1.192 162 L HN 0.936 nan 8.230 nan 0.000 0.463 163 T N 1.646 116.098 114.554 -0.170 0.000 3.708 163 T HA -0.188 4.169 4.350 0.012 0.000 0.375 163 T C 1.118 175.728 174.700 -0.150 0.000 0.763 163 T CA 1.139 63.151 62.100 -0.146 0.000 1.915 163 T CB -2.508 66.261 68.868 -0.166 0.000 1.783 163 T HN 2.351 nan 8.240 nan 0.000 0.734 164 G N -1.128 107.596 108.800 -0.126 0.000 2.184 164 G HA2 -0.208 3.759 3.960 0.012 0.000 0.264 164 G HA3 -0.208 3.759 3.960 0.012 0.000 0.264 164 G C 0.034 174.870 174.900 -0.107 0.000 0.975 164 G CA 0.004 45.042 45.100 -0.103 0.000 0.642 164 G HN 0.979 nan 8.290 nan 0.000 0.536 165 L N 1.281 122.407 121.223 -0.162 0.000 2.418 165 L HA 0.376 4.723 4.340 0.012 0.000 0.274 165 L C 1.371 178.202 176.870 -0.066 0.000 1.135 165 L CA -0.241 54.501 54.840 -0.164 0.000 0.870 165 L CB 0.553 42.341 42.059 -0.451 0.000 1.154 165 L HN 0.213 nan 8.230 nan 0.000 0.462 166 L N 3.596 124.807 121.223 -0.020 0.000 2.628 166 L HA -0.099 4.248 4.340 0.012 0.000 0.274 166 L C 0.334 177.305 176.870 0.169 0.000 1.209 166 L CA 0.282 55.108 54.840 -0.024 0.000 0.930 166 L CB -0.130 41.778 42.059 -0.252 0.000 1.183 166 L HN 0.571 nan 8.230 nan 0.000 0.492 167 D N 3.967 124.488 120.400 0.203 0.000 2.313 167 D HA 0.331 4.978 4.640 0.012 0.000 0.239 167 D C -0.220 176.236 176.300 0.260 0.000 1.142 167 D CA -0.293 53.837 54.000 0.216 0.000 0.847 167 D CB 0.793 41.668 40.800 0.125 0.000 1.082 167 D HN 0.243 nan 8.370 nan 0.000 0.480 168 L N 2.349 123.634 121.223 0.103 0.000 2.456 168 L HA 0.280 4.627 4.340 0.012 0.000 0.272 168 L C 0.715 177.535 176.870 -0.084 0.000 1.189 168 L CA -0.652 54.081 54.840 -0.178 0.000 0.846 168 L CB 0.826 42.712 42.059 -0.288 0.000 1.111 168 L HN 0.475 nan 8.230 nan 0.000 0.475 169 A N 5.059 127.792 122.820 -0.145 0.000 2.915 169 A HA 0.290 4.617 4.320 0.012 0.000 0.292 169 A C 1.040 178.622 177.584 -0.002 0.000 1.632 169 A CA -0.349 51.678 52.037 -0.017 0.000 1.337 169 A CB -0.540 18.460 19.000 0.000 0.000 1.111 169 A HN 0.827 nan 8.150 nan 0.000 0.569 170 L N 0.887 122.133 121.223 0.039 0.000 2.633 170 L HA -0.097 4.250 4.340 0.012 0.000 0.235 170 L C 2.396 179.302 176.870 0.059 0.000 1.163 170 L CA 0.899 55.769 54.840 0.049 0.000 0.859 170 L CB -0.221 41.889 42.059 0.084 0.000 0.973 170 L HN 0.838 nan 8.230 nan 0.000 0.451 171 E N 0.901 121.136 120.200 0.058 0.000 2.385 171 E HA -0.052 4.304 4.350 0.012 0.000 0.194 171 E C 0.328 176.944 176.600 0.027 0.000 1.013 171 E CA 0.128 56.545 56.400 0.028 0.000 0.866 171 E CB 0.108 29.807 29.700 -0.002 0.000 0.832 171 E HN 0.347 nan 8.360 nan 0.000 0.500 172 K N 1.581 122.008 120.400 0.045 0.000 2.322 172 K HA 0.029 4.356 4.320 0.012 0.000 0.283 172 K C 0.206 176.848 176.600 0.070 0.000 1.042 172 K CA 0.183 56.511 56.287 0.068 0.000 0.958 172 K CB 1.067 33.631 32.500 0.107 0.000 0.984 172 K HN -0.084 nan 8.250 nan 0.000 0.473 173 D N 1.935 122.376 120.400 0.068 0.000 2.178 173 D HA -0.226 4.421 4.640 0.012 0.000 0.201 173 D C 1.471 177.815 176.300 0.073 0.000 0.980 173 D CA 1.297 55.329 54.000 0.053 0.000 0.842 173 D CB 0.067 40.894 40.800 0.045 0.000 0.948 173 D HN 0.619 nan 8.370 nan 0.000 0.472 174 Y N 0.418 120.733 120.300 0.025 0.000 2.097 174 Y HA -0.212 4.346 4.550 0.012 0.000 0.282 174 Y C 2.091 178.043 175.900 0.086 0.000 1.152 174 Y CA 1.568 59.696 58.100 0.047 0.000 1.136 174 Y CB -0.565 37.929 38.460 0.057 0.000 0.975 174 Y HN -0.077 nan 8.280 nan 0.000 0.498 175 V N 0.868 120.826 119.914 0.072 0.000 2.343 175 V HA -0.302 3.825 4.120 0.012 0.000 0.247 175 V C 2.395 178.469 176.094 -0.033 0.000 1.051 175 V CA 2.282 64.611 62.300 0.048 0.000 1.036 175 V CB -0.656 31.191 31.823 0.040 0.000 0.654 175 V HN 0.341 nan 8.190 nan 0.000 0.451 176 R N 0.031 120.511 120.500 -0.033 0.000 2.105 176 R HA -0.136 4.211 4.340 0.012 0.000 0.239 176 R C 2.555 178.793 176.300 -0.103 0.000 1.135 176 R CA 1.734 57.801 56.100 -0.055 0.000 0.967 176 R CB -0.462 29.819 30.300 -0.031 0.000 0.861 176 R HN 0.455 nan 8.270 nan 0.000 0.442 177 S N 0.481 116.105 115.700 -0.126 0.000 2.387 177 S HA -0.043 4.434 4.470 0.012 0.000 0.226 177 S C 1.652 176.127 174.600 -0.209 0.000 1.026 177 S CA 0.898 59.007 58.200 -0.152 0.000 0.972 177 S CB 0.059 63.181 63.200 -0.131 0.000 0.814 177 S HN 0.173 nan 8.310 nan 0.000 0.477 178 K N 1.468 121.691 120.400 -0.297 0.000 2.097 178 K HA 0.108 4.435 4.320 0.012 0.000 0.205 178 K C 1.884 178.316 176.600 -0.280 0.000 1.050 178 K CA 0.883 56.997 56.287 -0.289 0.000 0.938 178 K CB -0.626 31.665 32.500 -0.350 0.000 0.718 178 K HN 0.408 nan 8.250 nan 0.000 0.442 179 I N 0.821 121.245 120.570 -0.244 0.000 2.252 179 I HA -0.215 3.962 4.170 0.012 0.000 0.245 179 I C 2.340 178.294 176.117 -0.272 0.000 1.102 179 I CA 1.033 62.141 61.300 -0.321 0.000 1.385 179 I CB -0.334 37.557 38.000 -0.182 0.000 1.064 179 I HN 0.018 nan 8.210 nan 0.000 0.414 180 A N 0.231 122.916 122.820 -0.224 0.000 1.969 180 A HA -0.239 4.088 4.320 0.012 0.000 0.218 180 A C 2.297 179.748 177.584 -0.222 0.000 1.169 180 A CA 1.675 53.572 52.037 -0.232 0.000 0.635 180 A CB -0.563 18.330 19.000 -0.178 0.000 0.810 180 A HN 0.505 nan 8.150 nan 0.000 0.445 181 E N -1.337 118.760 120.200 -0.172 0.000 2.077 181 E HA -0.252 4.105 4.350 0.012 0.000 0.193 181 E C 1.836 178.397 176.600 -0.065 0.000 0.989 181 E CA 1.556 57.889 56.400 -0.112 0.000 0.800 181 E CB -0.361 29.286 29.700 -0.089 0.000 0.746 181 E HN 0.707 nan 8.360 nan 0.000 0.452 182 Y N 0.873 121.014 120.300 -0.266 0.000 2.145 182 Y HA -0.155 4.403 4.550 0.013 0.000 0.286 182 Y C 2.041 177.835 175.900 -0.176 0.000 1.145 182 Y CA 1.941 59.895 58.100 -0.244 0.000 1.148 182 Y CB -0.292 37.804 38.460 -0.606 0.000 0.981 182 Y HN 0.025 nan 8.280 nan 0.000 0.507 183 M N 0.019 119.316 119.600 -0.506 0.000 2.200 183 M HA -0.183 4.304 4.480 0.012 0.000 0.265 183 M C 1.742 177.876 176.300 -0.278 0.000 1.066 183 M CA 1.372 56.323 55.300 -0.581 0.000 1.127 183 M CB -0.337 31.795 32.600 -0.780 0.000 1.379 183 M HN 0.229 nan 8.290 nan 0.000 0.420 184 N N -0.308 118.219 118.700 -0.288 0.000 2.244 184 N HA -0.169 4.578 4.740 0.012 0.000 0.183 184 N C 1.571 177.033 175.510 -0.080 0.000 1.016 184 N CA 1.109 53.957 53.050 -0.338 0.000 0.866 184 N CB -0.592 37.488 38.487 -0.677 0.000 0.980 184 N HN 0.563 nan 8.380 nan 0.000 0.430 185 H N 0.852 119.845 119.070 -0.128 0.000 2.319 185 H HA -0.024 4.539 4.556 0.013 0.000 0.299 185 H C 2.018 177.342 175.328 -0.006 0.000 1.092 185 H CA 1.080 57.108 56.048 -0.033 0.000 1.302 185 H CB 0.019 29.768 29.762 -0.022 0.000 1.373 185 H HN 0.085 nan 8.280 nan 0.000 0.497 186 L N 0.600 121.704 121.223 -0.199 0.000 2.046 186 L HA -0.214 4.133 4.340 0.012 0.000 0.208 186 L C 2.724 179.563 176.870 -0.052 0.000 1.077 186 L CA 0.612 55.334 54.840 -0.198 0.000 0.747 186 L CB -0.307 41.647 42.059 -0.176 0.000 0.896 186 L HN 0.393 nan 8.230 nan 0.000 0.432 187 I N 0.139 120.722 120.570 0.023 0.000 2.113 187 I HA -0.295 3.882 4.170 0.012 0.000 0.238 187 I C 2.209 178.382 176.117 0.095 0.000 1.070 187 I CA 1.658 62.979 61.300 0.035 0.000 1.332 187 I CB -1.110 36.926 38.000 0.061 0.000 1.044 187 I HN 0.311 nan 8.210 nan 0.000 0.402 188 D N 0.733 121.223 120.400 0.150 0.000 2.182 188 D HA -0.172 4.475 4.640 0.012 0.000 0.201 188 D C 2.024 178.450 176.300 0.211 0.000 0.986 188 D CA 1.048 55.170 54.000 0.204 0.000 0.847 188 D CB -0.157 40.783 40.800 0.235 0.000 0.942 188 D HN 0.221 nan 8.370 nan 0.000 0.467 189 I N -0.480 120.190 120.570 0.168 0.000 2.676 189 I HA 0.012 4.189 4.170 0.012 0.000 0.259 189 I C 1.893 178.141 176.117 0.219 0.000 1.194 189 I CA 0.880 62.283 61.300 0.171 0.000 1.473 189 I CB -0.293 37.738 38.000 0.052 0.000 1.096 189 I HN 0.194 nan 8.210 nan 0.000 0.443 190 G N -0.248 108.659 108.800 0.178 0.000 2.227 190 G HA2 -0.129 3.838 3.960 0.012 0.000 0.168 190 G HA3 -0.129 3.838 3.960 0.012 0.000 0.168 190 G C 0.378 175.239 174.900 -0.064 0.000 1.006 190 G CA -0.091 45.106 45.100 0.162 0.000 0.684 190 G HN 0.373 nan 8.290 nan 0.000 0.489 191 V N -0.622 119.187 119.914 -0.175 0.000 2.740 191 V HA 0.725 4.852 4.120 0.012 0.000 0.303 191 V C 1.347 177.176 176.094 -0.442 0.000 1.054 191 V CA 0.856 62.936 62.300 -0.367 0.000 1.106 191 V CB 1.304 32.853 31.823 -0.457 0.000 0.957 191 V HN 1.320 nan 8.190 nan 0.000 0.486 192 A N 3.093 125.575 122.820 -0.563 0.000 2.132 192 A HA 0.706 5.033 4.320 0.012 0.000 0.213 192 A C 1.238 178.641 177.584 -0.301 0.000 1.154 192 A CA 0.824 52.527 52.037 -0.557 0.000 0.753 192 A CB -0.496 18.216 19.000 -0.480 0.000 0.826 192 A HN 1.987 nan 8.150 nan 0.000 0.469 193 G N -2.227 106.349 108.800 -0.373 0.000 2.340 193 G HA2 0.489 4.456 3.960 0.012 0.000 0.299 193 G HA3 0.489 4.456 3.960 0.012 0.000 0.299 193 G C -1.557 173.036 174.900 -0.512 0.000 1.291 193 G CA -0.699 44.355 45.100 -0.075 0.000 0.841 193 G HN 0.199 nan 8.290 nan 0.000 0.500 194 F N -0.632 119.321 119.950 0.006 0.000 2.631 194 F HA 0.706 5.240 4.527 0.012 0.000 0.308 194 F C 0.158 175.579 175.800 -0.632 0.000 1.097 194 F CA -0.863 57.020 58.000 -0.196 0.000 0.952 194 F CB 2.499 41.382 39.000 -0.195 0.000 1.307 194 F HN 0.524 nan 8.300 nan 0.000 0.450 195 R N 2.670 122.867 120.500 -0.506 0.000 2.255 195 R HA 0.598 4.945 4.340 0.012 0.000 0.326 195 R C -1.636 174.486 176.300 -0.296 0.000 0.986 195 R CA -0.416 55.143 56.100 -0.901 0.000 0.847 195 R CB 0.577 30.527 30.300 -0.584 0.000 1.111 195 R HN 0.806 nan 8.270 nan 0.000 0.452 196 L N 4.778 125.852 121.223 -0.248 0.000 2.302 196 L HA 0.187 4.534 4.340 0.012 0.000 0.285 196 L C 0.017 176.871 176.870 -0.026 0.000 1.090 196 L CA -0.632 54.149 54.840 -0.098 0.000 0.866 196 L CB 0.759 42.763 42.059 -0.093 0.000 1.244 196 L HN 0.705 nan 8.230 nan 0.000 0.435 197 D N 3.529 123.958 120.400 0.049 0.000 2.472 197 D HA 0.174 4.821 4.640 0.012 0.000 0.237 197 D C 0.955 177.335 176.300 0.133 0.000 1.141 197 D CA 0.760 54.843 54.000 0.138 0.000 0.875 197 D CB 0.841 41.794 40.800 0.255 0.000 1.192 197 D HN 0.726 nan 8.370 nan 0.000 0.450 198 A N 2.817 125.738 122.820 0.168 0.000 2.640 198 A HA -0.243 4.084 4.320 0.012 0.000 0.300 198 A C 1.791 179.452 177.584 0.128 0.000 1.499 198 A CA 1.191 53.368 52.037 0.233 0.000 0.759 198 A CB -1.944 17.276 19.000 0.366 0.000 1.048 198 A HN 0.456 nan 8.150 nan 0.000 0.450 199 S N -0.460 115.225 115.700 -0.025 0.000 2.402 199 S HA -0.142 4.335 4.470 0.012 0.000 0.229 199 S C 1.838 176.286 174.600 -0.253 0.000 1.021 199 S CA 1.396 59.510 58.200 -0.143 0.000 0.974 199 S CB -0.134 62.888 63.200 -0.296 0.000 0.800 199 S HN 0.883 nan 8.310 nan 0.000 0.484 200 K N 0.826 121.016 120.400 -0.350 0.000 2.211 200 K HA -0.162 4.165 4.320 0.012 0.000 0.204 200 K C 1.055 177.440 176.600 -0.359 0.000 1.047 200 K CA 1.227 57.301 56.287 -0.354 0.000 0.935 200 K CB -0.146 32.102 32.500 -0.420 0.000 0.728 200 K HN 0.460 nan 8.250 nan 0.000 0.452 201 H N -0.430 118.622 119.070 -0.030 0.000 2.533 201 H HA 0.176 4.739 4.556 0.012 0.000 0.271 201 H C 0.081 175.360 175.328 -0.082 0.000 1.000 201 H CA 0.360 56.372 56.048 -0.061 0.000 1.149 201 H CB 0.066 29.828 29.762 0.001 0.000 1.375 201 H HN 0.191 nan 8.280 nan 0.000 0.582 202 M N -0.297 119.317 119.600 0.024 0.000 2.535 202 M HA 0.189 4.676 4.480 0.012 0.000 0.314 202 M C -0.930 175.399 176.300 0.048 0.000 1.153 202 M CA -0.841 54.490 55.300 0.050 0.000 0.924 202 M CB 2.293 34.971 32.600 0.129 0.000 1.710 202 M HN -0.015 nan 8.290 nan 0.000 0.451 203 W N 2.476 123.833 121.300 0.096 0.000 2.210 203 W HA 0.199 4.866 4.660 0.011 0.000 0.330 203 W C -1.746 174.769 176.519 -0.007 0.000 1.334 203 W CA -0.871 56.489 57.345 0.024 0.000 1.227 203 W CB -0.161 29.297 29.460 -0.002 0.000 1.178 203 W HN 0.496 nan 8.180 nan 0.000 0.560 204 P HA -0.201 nan 4.420 nan 0.000 0.216 204 P C 1.667 178.998 177.300 0.051 0.000 1.150 204 P CA 2.357 65.398 63.100 -0.099 0.000 0.843 204 P CB 0.122 31.606 31.700 -0.359 0.000 0.787 205 G N -0.866 107.991 108.800 0.094 0.000 2.448 205 G HA2 -0.191 3.776 3.960 0.012 0.000 0.218 205 G HA3 -0.191 3.776 3.960 0.012 0.000 0.218 205 G C 1.225 176.166 174.900 0.069 0.000 1.135 205 G CA 0.574 45.707 45.100 0.056 0.000 0.784 205 G HN 0.177 nan 8.290 nan 0.000 0.543 206 D N 0.632 121.113 120.400 0.135 0.000 2.123 206 D HA -0.010 4.637 4.640 0.012 0.000 0.200 206 D C 2.589 178.936 176.300 0.078 0.000 0.976 206 D CA 0.256 54.323 54.000 0.111 0.000 0.831 206 D CB -0.072 40.837 40.800 0.182 0.000 0.974 206 D HN 0.324 nan 8.370 nan 0.000 0.469 207 I N 1.028 121.659 120.570 0.102 0.000 2.163 207 I HA -0.250 3.927 4.170 0.012 0.000 0.243 207 I C 2.494 178.630 176.117 0.031 0.000 1.085 207 I CA 0.983 62.323 61.300 0.068 0.000 1.347 207 I CB -0.231 37.843 38.000 0.123 0.000 1.044 207 I HN -0.051 nan 8.210 nan 0.000 0.408 208 K N 1.748 122.173 120.400 0.043 0.000 2.063 208 K HA -0.213 4.114 4.320 0.012 0.000 0.208 208 K C 2.095 178.697 176.600 0.003 0.000 1.048 208 K CA 1.965 58.265 56.287 0.022 0.000 0.928 208 K CB -0.244 32.274 32.500 0.029 0.000 0.713 208 K HN 0.322 nan 8.250 nan 0.000 0.442 209 A N 1.238 124.062 122.820 0.006 0.000 1.933 209 A HA -0.110 4.217 4.320 0.012 0.000 0.218 209 A C 2.320 179.890 177.584 -0.024 0.000 1.175 209 A CA 1.422 53.455 52.037 -0.006 0.000 0.628 209 A CB -0.440 18.559 19.000 -0.001 0.000 0.814 209 A HN 0.352 nan 8.150 nan 0.000 0.444 210 I N -0.355 120.195 120.570 -0.034 0.000 2.252 210 I HA -0.215 3.962 4.170 0.012 0.000 0.245 210 I C 2.231 178.293 176.117 -0.092 0.000 1.102 210 I CA 0.916 62.173 61.300 -0.072 0.000 1.385 210 I CB -0.297 37.650 38.000 -0.088 0.000 1.064 210 I HN 0.275 nan 8.210 nan 0.000 0.414 211 L N 0.254 121.431 121.223 -0.077 0.000 2.131 211 L HA -0.224 4.123 4.340 0.012 0.000 0.210 211 L C 1.927 178.765 176.870 -0.054 0.000 1.092 211 L CA 1.060 55.851 54.840 -0.081 0.000 0.759 211 L CB -0.731 41.291 42.059 -0.062 0.000 0.903 211 L HN 0.281 nan 8.230 nan 0.000 0.435 212 D N 0.467 120.846 120.400 -0.035 0.000 2.263 212 D HA -0.145 4.502 4.640 0.012 0.000 0.208 212 D C 1.928 178.220 176.300 -0.014 0.000 0.971 212 D CA 1.119 55.109 54.000 -0.017 0.000 0.867 212 D CB 0.069 40.863 40.800 -0.009 0.000 0.929 212 D HN 0.356 nan 8.370 nan 0.000 0.492 213 K N -0.325 120.054 120.400 -0.036 0.000 2.426 213 K HA 0.048 4.375 4.320 0.012 0.000 0.193 213 K C 0.180 176.753 176.600 -0.045 0.000 1.028 213 K CA -0.286 55.981 56.287 -0.033 0.000 1.047 213 K CB 0.570 33.032 32.500 -0.064 0.000 0.821 213 K HN -0.023 nan 8.250 nan 0.000 0.513 214 L N 1.538 122.720 121.223 -0.069 0.000 2.397 214 L HA 0.106 4.453 4.340 0.012 0.000 0.271 214 L C 0.513 177.412 176.870 0.049 0.000 1.148 214 L CA 0.207 54.989 54.840 -0.095 0.000 0.825 214 L CB 0.312 42.305 42.059 -0.111 0.000 1.117 214 L HN 0.139 nan 8.230 nan 0.000 0.456 215 H N 1.292 120.351 119.070 -0.019 0.000 2.548 215 H HA 0.259 4.822 4.556 0.011 0.000 0.366 215 H C -0.097 175.226 175.328 -0.009 0.000 1.433 215 H CA -1.054 54.990 56.048 -0.007 0.000 1.443 215 H CB 0.677 30.443 29.762 0.007 0.000 1.594 215 H HN 0.529 nan 8.280 nan 0.000 0.608 216 N N 0.284 119.066 118.700 0.138 0.000 2.434 216 N HA 0.138 4.885 4.740 0.012 0.000 0.266 216 N C -0.147 175.389 175.510 0.044 0.000 1.223 216 N CA -0.436 52.647 53.050 0.054 0.000 0.972 216 N CB 0.796 39.305 38.487 0.036 0.000 1.207 216 N HN 0.297 nan 8.380 nan 0.000 0.525 217 L N 0.948 122.140 121.223 -0.053 0.000 2.482 217 L HA 0.048 4.395 4.340 0.012 0.000 0.273 217 L C 1.332 178.263 176.870 0.103 0.000 1.228 217 L CA -0.342 54.413 54.840 -0.142 0.000 0.827 217 L CB 0.082 41.733 42.059 -0.679 0.000 1.099 217 L HN 0.498 nan 8.230 nan 0.000 0.494 218 N N 1.197 120.048 118.700 0.252 0.000 2.315 218 N HA -0.115 4.632 4.740 0.012 0.000 0.270 218 N C 0.990 176.715 175.510 0.359 0.000 1.329 218 N CA 0.425 53.684 53.050 0.350 0.000 0.860 218 N CB 0.821 39.620 38.487 0.520 0.000 1.095 218 N HN 0.692 nan 8.380 nan 0.000 0.487 219 S N 3.026 118.831 115.700 0.175 0.000 2.547 219 S HA -0.037 4.440 4.470 0.012 0.000 0.235 219 S C 1.126 175.753 174.600 0.046 0.000 0.980 219 S CA 0.314 58.585 58.200 0.118 0.000 0.941 219 S CB 0.075 63.307 63.200 0.054 0.000 0.763 219 S HN 0.574 nan 8.310 nan 0.000 0.532 220 N N 0.258 118.941 118.700 -0.029 0.000 2.333 220 N HA 0.068 4.814 4.740 0.012 0.000 0.178 220 N C 0.846 176.217 175.510 -0.231 0.000 1.018 220 N CA 0.823 53.743 53.050 -0.217 0.000 0.882 220 N CB -0.129 38.083 38.487 -0.458 0.000 0.984 220 N HN 0.565 nan 8.380 nan 0.000 0.434 221 W N -0.139 121.104 121.300 -0.096 0.000 2.907 221 W HA 0.300 4.967 4.660 0.012 0.000 0.271 221 W C -0.054 176.125 176.519 -0.566 0.000 1.253 221 W CA -0.156 56.968 57.345 -0.368 0.000 1.501 221 W CB 0.020 29.137 29.460 -0.571 0.000 1.047 221 W HN -0.163 nan 8.180 nan 0.000 0.610 222 F N 0.303 120.367 119.950 0.190 0.000 2.579 222 F HA 0.452 4.982 4.527 0.004 0.000 0.324 222 F C -1.913 173.923 175.800 0.060 0.000 1.058 222 F CA -2.712 55.350 58.000 0.102 0.000 0.944 222 F CB -0.020 39.030 39.000 0.083 0.000 1.245 222 F HN -0.462 nan 8.300 nan 0.000 0.477 223 P HA 0.176 nan 4.420 nan 0.000 0.269 223 P C -0.920 176.453 177.300 0.122 0.000 1.215 223 P CA -0.324 62.855 63.100 0.132 0.000 0.780 223 P CB 0.426 32.191 31.700 0.107 0.000 0.898 224 A N 2.086 124.952 122.820 0.077 0.000 2.531 224 A HA 0.416 4.743 4.320 0.012 0.000 0.236 224 A C 1.456 179.071 177.584 0.053 0.000 1.062 224 A CA 0.621 52.694 52.037 0.059 0.000 0.760 224 A CB -1.341 17.681 19.000 0.036 0.000 0.995 224 A HN 0.901 nan 8.150 nan 0.000 0.501 225 G N 1.393 110.219 108.800 0.043 0.000 2.153 225 G HA2 -0.201 3.766 3.960 0.012 0.000 0.252 225 G HA3 -0.201 3.766 3.960 0.012 0.000 0.252 225 G C 0.385 175.303 174.900 0.031 0.000 0.994 225 G CA 0.435 45.555 45.100 0.033 0.000 0.698 225 G HN 1.151 nan 8.290 nan 0.000 0.521 226 S N 0.963 116.684 115.700 0.035 0.000 2.505 226 S HA 0.443 4.920 4.470 0.012 0.000 0.276 226 S C 0.541 175.121 174.600 -0.033 0.000 1.274 226 S CA -0.213 57.991 58.200 0.007 0.000 1.053 226 S CB 1.160 64.367 63.200 0.012 0.000 0.919 226 S HN 0.337 nan 8.310 nan 0.000 0.490 227 K N 4.184 124.568 120.400 -0.027 0.000 2.130 227 K HA 0.357 4.684 4.320 0.012 0.000 0.268 227 K C -2.470 174.109 176.600 -0.036 0.000 0.983 227 K CA -2.324 53.947 56.287 -0.027 0.000 0.893 227 K CB 1.023 33.511 32.500 -0.020 0.000 1.066 227 K HN 0.357 nan 8.250 nan 0.000 0.450 228 P HA -0.073 nan 4.420 nan 0.000 0.266 228 P C -0.317 177.059 177.300 0.128 0.000 1.195 228 P CA -0.143 62.974 63.100 0.030 0.000 0.768 228 P CB 0.281 32.062 31.700 0.136 0.000 0.838 229 F N 4.569 124.522 119.950 0.004 0.000 2.495 229 F HA 0.242 4.790 4.527 0.035 0.000 0.365 229 F C -0.171 175.688 175.800 0.099 0.000 1.090 229 F CA -0.639 57.376 58.000 0.025 0.000 1.235 229 F CB -0.020 39.014 39.000 0.057 0.000 1.119 229 F HN 0.108 nan 8.300 nan 0.000 0.562 230 I N 8.615 128.993 120.570 -0.320 0.000 2.418 230 I HA 0.182 4.359 4.170 0.012 0.000 0.287 230 I C -1.255 174.598 176.117 -0.441 0.000 1.008 230 I CA -0.767 60.340 61.300 -0.322 0.000 1.104 230 I CB 1.057 38.961 38.000 -0.160 0.000 1.264 230 I HN 0.554 nan 8.210 nan 0.000 0.438 231 Y N 3.460 123.436 120.300 -0.540 0.000 2.332 231 Y HA 0.682 5.244 4.550 0.019 0.000 0.326 231 Y C -0.467 175.339 175.900 -0.157 0.000 0.978 231 Y CA -1.227 56.648 58.100 -0.376 0.000 1.205 231 Y CB 0.690 38.883 38.460 -0.445 0.000 1.131 231 Y HN 0.488 nan 8.280 nan 0.000 0.462 232 Q N 2.744 122.546 119.800 0.004 0.000 2.267 232 Q HA 0.167 4.514 4.340 0.012 0.000 0.255 232 Q C -0.474 175.530 176.000 0.006 0.000 0.923 232 Q CA -0.574 55.202 55.803 -0.045 0.000 0.925 232 Q CB 1.726 30.421 28.738 -0.072 0.000 1.195 232 Q HN 0.738 nan 8.270 nan 0.000 0.417 233 E N 2.978 123.185 120.200 0.011 0.000 2.166 233 E HA 0.194 4.551 4.350 0.012 0.000 0.279 233 E C -1.345 175.264 176.600 0.014 0.000 1.095 233 E CA -0.211 56.263 56.400 0.124 0.000 0.888 233 E CB 0.476 30.267 29.700 0.152 0.000 1.041 233 E HN 0.323 nan 8.360 nan 0.000 0.414 234 V N 7.029 126.988 119.914 0.075 0.000 2.524 234 V HA 0.273 4.400 4.120 0.012 0.000 0.297 234 V C -0.103 176.017 176.094 0.042 0.000 1.035 234 V CA -0.659 61.595 62.300 -0.077 0.000 0.867 234 V CB 1.602 33.295 31.823 -0.216 0.000 1.004 234 V HN 0.623 nan 8.190 nan 0.000 0.426 235 I N 3.916 124.380 120.570 -0.178 0.000 2.256 235 I HA 0.310 4.487 4.170 0.012 0.000 0.294 235 I C -0.373 175.673 176.117 -0.118 0.000 1.127 235 I CA 0.159 61.268 61.300 -0.318 0.000 1.247 235 I CB 0.527 38.136 38.000 -0.650 0.000 1.460 235 I HN 0.553 nan 8.210 nan 0.000 0.511 236 D N 7.018 127.428 120.400 0.017 0.000 2.441 236 D HA 0.294 4.941 4.640 0.012 0.000 0.231 236 D C 0.325 176.656 176.300 0.052 0.000 1.073 236 D CA -0.337 53.679 54.000 0.026 0.000 0.850 236 D CB 1.184 42.017 40.800 0.056 0.000 1.062 236 D HN 0.399 nan 8.370 nan 0.000 0.524 237 L N 2.807 124.043 121.223 0.023 0.000 2.628 237 L HA 0.354 4.701 4.340 0.012 0.000 0.229 237 L C 1.647 178.544 176.870 0.045 0.000 1.137 237 L CA 0.228 55.094 54.840 0.043 0.000 0.909 237 L CB 0.162 42.234 42.059 0.022 0.000 1.137 237 L HN 0.723 nan 8.230 nan 0.000 0.470 238 G N 0.069 108.890 108.800 0.036 0.000 2.213 238 G HA2 -0.242 3.725 3.960 0.012 0.000 0.236 238 G HA3 -0.242 3.725 3.960 0.012 0.000 0.236 238 G C 0.828 175.739 174.900 0.019 0.000 0.991 238 G CA -0.050 45.069 45.100 0.032 0.000 0.629 238 G HN 0.443 nan 8.290 nan 0.000 0.517 239 G N 0.085 108.892 108.800 0.011 0.000 3.523 239 G HA2 0.556 4.523 3.960 0.012 0.000 0.270 239 G HA3 0.556 4.523 3.960 0.012 0.000 0.270 239 G C 0.180 175.089 174.900 0.016 0.000 1.134 239 G CA 0.535 45.641 45.100 0.009 0.000 0.825 239 G HN 0.505 nan 8.290 nan 0.000 0.534 240 E N -0.301 119.912 120.200 0.021 0.000 2.336 240 E HA 0.280 4.637 4.350 0.012 0.000 0.267 240 E C -1.667 174.951 176.600 0.030 0.000 0.906 240 E CA -1.955 54.467 56.400 0.037 0.000 0.781 240 E CB 2.718 32.452 29.700 0.056 0.000 1.261 240 E HN -0.141 nan 8.360 nan 0.000 0.436 241 P HA -0.084 nan 4.420 nan 0.000 0.218 241 P C 0.270 177.580 177.300 0.016 0.000 1.149 241 P CA 1.078 64.190 63.100 0.021 0.000 0.817 241 P CB 0.384 32.096 31.700 0.021 0.000 0.785 242 I N 1.022 121.605 120.570 0.021 0.000 2.416 242 I HA 0.109 4.286 4.170 0.012 0.000 0.288 242 I C 0.776 176.917 176.117 0.040 0.000 1.051 242 I CA -0.116 61.201 61.300 0.027 0.000 1.375 242 I CB 0.406 38.425 38.000 0.031 0.000 1.407 242 I HN -0.220 nan 8.210 nan 0.000 0.516 243 K N 4.197 124.618 120.400 0.035 0.000 2.259 243 K HA 0.289 4.616 4.320 0.012 0.000 0.249 243 K C 0.837 177.469 176.600 0.053 0.000 0.942 243 K CA -0.498 55.801 56.287 0.020 0.000 0.816 243 K CB 1.863 34.345 32.500 -0.030 0.000 1.155 243 K HN 0.638 nan 8.250 nan 0.000 0.428 244 S N -0.075 115.652 115.700 0.045 0.000 2.442 244 S HA -0.180 4.297 4.470 0.012 0.000 0.236 244 S C 1.672 176.166 174.600 -0.176 0.000 1.007 244 S CA 1.583 59.833 58.200 0.083 0.000 0.965 244 S CB -0.324 62.950 63.200 0.123 0.000 0.773 244 S HN 0.632 nan 8.310 nan 0.000 0.504 245 S N 2.031 117.411 115.700 -0.533 0.000 2.442 245 S HA -0.116 4.361 4.470 0.012 0.000 0.236 245 S C 1.157 175.302 174.600 -0.758 0.000 1.007 245 S CA 0.963 58.321 58.200 -1.402 0.000 0.965 245 S CB -0.594 62.128 63.200 -0.797 0.000 0.773 245 S HN 0.466 nan 8.310 nan 0.000 0.504 246 D N 0.555 120.762 120.400 -0.323 0.000 2.350 246 D HA -0.032 4.615 4.640 0.012 0.000 0.216 246 D C 0.511 176.602 176.300 -0.347 0.000 0.968 246 D CA 0.904 54.733 54.000 -0.286 0.000 0.894 246 D CB -0.259 40.359 40.800 -0.304 0.000 0.909 246 D HN 0.630 nan 8.370 nan 0.000 0.520 247 Y N -1.067 119.167 120.300 -0.109 0.000 2.467 247 Y HA 0.124 4.681 4.550 0.010 0.000 0.250 247 Y C 1.427 177.476 175.900 0.249 0.000 1.155 247 Y CA -0.456 57.681 58.100 0.061 0.000 1.249 247 Y CB -0.006 38.500 38.460 0.076 0.000 1.146 247 Y HN -0.177 nan 8.280 nan 0.000 0.524 248 F N -0.094 119.985 119.950 0.215 0.000 2.250 248 F HA -0.081 4.459 4.527 0.023 0.000 0.301 248 F C 2.290 178.252 175.800 0.270 0.000 1.077 248 F CA 0.970 59.100 58.000 0.218 0.000 1.348 248 F CB -1.255 37.817 39.000 0.121 0.000 1.040 248 F HN 0.111 nan 8.300 nan 0.000 0.509 249 G N -0.659 108.359 108.800 0.364 0.000 2.679 249 G HA2 -0.184 3.783 3.960 0.012 0.000 0.212 249 G HA3 -0.184 3.783 3.960 0.012 0.000 0.212 249 G C 1.478 176.518 174.900 0.233 0.000 1.137 249 G CA 0.498 45.764 45.100 0.276 0.000 0.787 249 G HN 0.280 nan 8.290 nan 0.000 0.534 250 N N -0.088 118.751 118.700 0.231 0.000 2.348 250 N HA 0.247 4.994 4.740 0.012 0.000 0.183 250 N C 1.072 176.578 175.510 -0.007 0.000 1.094 250 N CA 0.945 54.057 53.050 0.104 0.000 0.885 250 N CB 1.511 40.075 38.487 0.128 0.000 1.065 250 N HN 0.416 nan 8.380 nan 0.000 0.472 251 G N -0.018 108.867 108.800 0.142 0.000 2.368 251 G HA2 0.131 4.098 3.960 0.012 0.000 0.269 251 G HA3 0.131 4.098 3.960 0.012 0.000 0.269 251 G C -1.324 173.781 174.900 0.341 0.000 1.291 251 G CA -0.873 44.229 45.100 0.003 0.000 0.903 251 G HN -0.051 nan 8.290 nan 0.000 0.483 252 R N -0.977 119.649 120.500 0.211 0.000 2.580 252 R HA 0.637 4.984 4.340 0.012 0.000 0.267 252 R C -0.055 176.369 176.300 0.206 0.000 1.125 252 R CA -0.030 56.194 56.100 0.207 0.000 1.188 252 R CB 1.271 31.654 30.300 0.138 0.000 1.155 252 R HN 1.040 nan 8.270 nan 0.000 0.586 253 V N -2.716 117.335 119.914 0.229 0.000 2.876 253 V HA 0.403 4.530 4.120 0.012 0.000 0.312 253 V C 0.017 176.234 176.094 0.205 0.000 1.085 253 V CA -1.142 61.295 62.300 0.229 0.000 0.945 253 V CB 1.759 33.766 31.823 0.306 0.000 1.017 253 V HN 0.921 nan 8.190 nan 0.000 0.428 254 T N -0.072 114.618 114.554 0.227 0.000 2.888 254 T HA 0.379 4.736 4.350 0.012 0.000 0.301 254 T C -0.060 174.765 174.700 0.208 0.000 1.001 254 T CA 0.093 62.342 62.100 0.249 0.000 1.147 254 T CB 0.875 69.913 68.868 0.283 0.000 0.931 254 T HN 1.027 nan 8.240 nan 0.000 0.541 255 E N 2.360 122.577 120.200 0.030 0.000 2.079 255 E HA 0.314 4.671 4.350 0.012 0.000 0.252 255 E C -0.327 176.070 176.600 -0.339 0.000 0.992 255 E CA -1.127 55.219 56.400 -0.090 0.000 0.829 255 E CB -0.616 29.009 29.700 -0.126 0.000 1.158 255 E HN 0.674 nan 8.360 nan 0.000 0.435 256 F N 2.230 122.114 119.950 -0.110 0.000 2.451 256 F HA -0.014 4.523 4.527 0.016 0.000 0.299 256 F C 1.721 177.398 175.800 -0.205 0.000 1.101 256 F CA 0.815 58.736 58.000 -0.131 0.000 1.436 256 F CB 0.195 39.222 39.000 0.045 0.000 1.074 256 F HN 0.358 nan 8.300 nan 0.000 0.553 257 K N -1.077 119.252 120.400 -0.118 0.000 2.217 257 K HA -0.195 4.132 4.320 0.012 0.000 0.202 257 K C 1.728 178.053 176.600 -0.459 0.000 1.051 257 K CA 0.941 57.124 56.287 -0.174 0.000 0.952 257 K CB -0.355 32.088 32.500 -0.095 0.000 0.736 257 K HN 0.251 nan 8.250 nan 0.000 0.453 258 Y N 1.422 121.165 120.300 -0.929 0.000 2.049 258 Y HA -0.229 4.329 4.550 0.014 0.000 0.277 258 Y C 2.422 178.144 175.900 -0.296 0.000 1.143 258 Y CA 2.074 59.655 58.100 -0.865 0.000 1.115 258 Y CB -0.774 37.208 38.460 -0.797 0.000 0.975 258 Y HN 0.038 nan 8.280 nan 0.000 0.487 259 G N -0.771 107.959 108.800 -0.117 0.000 2.422 259 G HA2 -0.176 3.791 3.960 0.012 0.000 0.218 259 G HA3 -0.176 3.791 3.960 0.012 0.000 0.218 259 G C 1.755 176.620 174.900 -0.057 0.000 1.140 259 G CA 0.828 45.890 45.100 -0.064 0.000 0.775 259 G HN 0.631 nan 8.290 nan 0.000 0.545 260 A N 0.858 123.657 122.820 -0.036 0.000 1.877 260 A HA 0.021 4.348 4.320 0.012 0.000 0.216 260 A C 2.376 179.964 177.584 0.007 0.000 1.186 260 A CA 1.810 53.851 52.037 0.007 0.000 0.620 260 A CB -0.218 18.820 19.000 0.062 0.000 0.822 260 A HN 0.193 nan 8.150 nan 0.000 0.443 261 K N -0.736 119.711 120.400 0.079 0.000 2.167 261 K HA 0.039 4.366 4.320 0.012 0.000 0.203 261 K C 1.788 178.366 176.600 -0.036 0.000 1.052 261 K CA 0.701 57.091 56.287 0.173 0.000 0.956 261 K CB -0.784 31.998 32.500 0.470 0.000 0.735 261 K HN 0.408 nan 8.250 nan 0.000 0.451 262 L N 0.913 122.047 121.223 -0.148 0.000 2.141 262 L HA -0.022 4.325 4.340 0.012 0.000 0.209 262 L C 1.986 178.634 176.870 -0.370 0.000 1.094 262 L CA 1.847 56.402 54.840 -0.474 0.000 0.763 262 L CB -0.975 40.803 42.059 -0.468 0.000 0.908 262 L HN 0.216 nan 8.230 nan 0.000 0.437 263 G N -1.678 106.967 108.800 -0.258 0.000 2.404 263 G HA2 -0.282 3.685 3.960 0.012 0.000 0.215 263 G HA3 -0.282 3.685 3.960 0.012 0.000 0.215 263 G C 1.513 176.149 174.900 -0.441 0.000 1.174 263 G CA 1.262 46.175 45.100 -0.312 0.000 0.780 263 G HN 0.490 nan 8.290 nan 0.000 0.537 264 T N 0.061 114.404 114.554 -0.352 0.000 2.821 264 T HA -0.146 4.211 4.350 0.012 0.000 0.267 264 T C 2.512 177.110 174.700 -0.170 0.000 1.046 264 T CA 2.095 64.012 62.100 -0.305 0.000 1.139 264 T CB -0.719 68.158 68.868 0.015 0.000 0.871 264 T HN 0.485 nan 8.240 nan 0.000 0.454 265 V N 0.206 120.021 119.914 -0.164 0.000 2.358 265 V HA 0.074 4.201 4.120 0.012 0.000 0.246 265 V C 2.567 178.503 176.094 -0.263 0.000 1.047 265 V CA 1.159 63.356 62.300 -0.171 0.000 1.035 265 V CB -1.041 30.623 31.823 -0.265 0.000 0.658 265 V HN 0.498 nan 8.190 nan 0.000 0.452 266 I N -0.105 120.258 120.570 -0.345 0.000 2.546 266 I HA -0.065 4.111 4.170 0.012 0.000 0.255 266 I C 2.890 178.868 176.117 -0.231 0.000 1.163 266 I CA 1.267 62.376 61.300 -0.319 0.000 1.457 266 I CB -0.282 37.506 38.000 -0.354 0.000 1.092 266 I HN 0.231 nan 8.210 nan 0.000 0.434 267 R N 1.021 121.356 120.500 -0.275 0.000 2.299 267 R HA 0.038 4.385 4.340 0.012 0.000 0.197 267 R C 0.239 176.540 176.300 0.002 0.000 0.971 267 R CA 0.121 56.092 56.100 -0.216 0.000 1.030 267 R CB 0.109 30.036 30.300 -0.622 0.000 0.932 267 R HN 0.176 nan 8.270 nan 0.000 0.477 268 K N -0.451 119.930 120.400 -0.031 0.000 3.117 268 K HA -0.162 4.165 4.320 0.012 0.000 0.269 268 K C -1.016 175.730 176.600 0.243 0.000 1.098 268 K CA 0.361 56.682 56.287 0.057 0.000 0.785 268 K CB -1.095 31.416 32.500 0.017 0.000 1.242 268 K HN 0.128 nan 8.250 nan 0.000 0.491 269 W N 1.496 122.785 121.300 -0.018 0.000 2.150 269 W HA 0.152 4.820 4.660 0.014 0.000 0.341 269 W C 1.387 177.917 176.519 0.018 0.000 1.276 269 W CA -0.503 56.842 57.345 0.000 0.000 1.238 269 W CB -0.140 29.325 29.460 0.007 0.000 1.128 269 W HN 0.293 nan 8.180 nan 0.000 0.581 270 N N 0.845 119.656 118.700 0.185 0.000 2.710 270 N HA -0.283 4.463 4.740 0.012 0.000 0.249 270 N C 0.987 176.568 175.510 0.119 0.000 1.059 270 N CA 0.840 53.957 53.050 0.112 0.000 0.720 270 N CB -0.862 37.699 38.487 0.123 0.000 0.983 270 N HN 0.959 nan 8.380 nan 0.000 0.544 271 G N -0.723 108.141 108.800 0.107 0.000 2.168 271 G HA2 -0.330 3.637 3.960 0.012 0.000 0.263 271 G HA3 -0.330 3.637 3.960 0.012 0.000 0.263 271 G C -0.060 174.904 174.900 0.107 0.000 0.977 271 G CA 0.802 45.960 45.100 0.096 0.000 0.659 271 G HN 0.687 nan 8.290 nan 0.000 0.533 272 E N 0.578 120.859 120.200 0.135 0.000 2.390 272 E HA 0.503 4.860 4.350 0.012 0.000 0.261 272 E C 0.610 177.125 176.600 -0.142 0.000 1.076 272 E CA 0.452 56.925 56.400 0.121 0.000 0.905 272 E CB 0.464 30.289 29.700 0.209 0.000 0.984 272 E HN 0.649 nan 8.360 nan 0.000 0.427 273 K N 1.046 121.194 120.400 -0.420 0.000 2.555 273 K HA 0.282 4.609 4.320 0.012 0.000 0.279 273 K C 0.261 176.637 176.600 -0.374 0.000 0.986 273 K CA -0.805 55.228 56.287 -0.424 0.000 0.880 273 K CB 0.766 32.975 32.500 -0.484 0.000 1.474 273 K HN 0.326 nan 8.250 nan 0.000 0.433 274 M N 1.088 120.510 119.600 -0.298 0.000 2.358 274 M HA -0.148 4.339 4.480 0.012 0.000 0.264 274 M C 1.806 178.098 176.300 -0.013 0.000 1.064 274 M CA 2.018 57.163 55.300 -0.258 0.000 1.093 274 M CB -0.426 31.980 32.600 -0.323 0.000 1.401 274 M HN 0.836 nan 8.290 nan 0.000 0.440 275 S N -0.248 115.446 115.700 -0.009 0.000 2.442 275 S HA -0.153 4.324 4.470 0.012 0.000 0.236 275 S C 1.532 176.359 174.600 0.379 0.000 1.007 275 S CA 0.820 59.166 58.200 0.244 0.000 0.965 275 S CB -0.686 62.587 63.200 0.120 0.000 0.773 275 S HN 0.433 nan 8.310 nan 0.000 0.504 276 Y N 1.674 122.064 120.300 0.149 0.000 2.509 276 Y HA 0.295 4.852 4.550 0.010 0.000 0.293 276 Y C 1.858 177.923 175.900 0.274 0.000 1.133 276 Y CA -0.697 57.508 58.100 0.174 0.000 1.283 276 Y CB -0.841 37.742 38.460 0.206 0.000 1.001 276 Y HN 0.296 nan 8.280 nan 0.000 0.555 277 L N 0.549 121.916 121.223 0.241 0.000 2.622 277 L HA -0.151 4.196 4.340 0.012 0.000 0.233 277 L C 2.217 178.937 176.870 -0.249 0.000 1.156 277 L CA 0.616 55.425 54.840 -0.051 0.000 0.866 277 L CB -0.489 41.312 42.059 -0.429 0.000 0.980 277 L HN 0.238 nan 8.230 nan 0.000 0.448 278 K N 0.995 121.043 120.400 -0.587 0.000 2.089 278 K HA -0.221 4.106 4.320 0.012 0.000 0.210 278 K C 1.148 177.400 176.600 -0.579 0.000 1.048 278 K CA 2.003 57.541 56.287 -1.249 0.000 0.926 278 K CB -0.552 31.378 32.500 -0.950 0.000 0.714 278 K HN 0.397 nan 8.250 nan 0.000 0.448 279 N N 0.374 118.949 118.700 -0.208 0.000 2.321 279 N HA -0.060 4.687 4.740 0.012 0.000 0.242 279 N C -0.623 174.890 175.510 0.004 0.000 1.141 279 N CA -0.618 52.362 53.050 -0.117 0.000 0.864 279 N CB -0.418 38.021 38.487 -0.079 0.000 1.100 279 N HN 0.393 nan 8.380 nan 0.000 0.510 280 W N 1.471 122.540 121.300 -0.385 0.000 2.293 280 W HA 0.267 4.930 4.660 0.005 0.000 0.342 280 W C 0.523 176.622 176.519 -0.700 0.000 1.274 280 W CA 2.088 58.952 57.345 -0.800 0.000 1.290 280 W CB 0.391 29.331 29.460 -0.866 0.000 1.176 280 W HN 0.457 nan 8.180 nan 0.000 0.570 281 G N 3.890 111.825 108.800 -1.442 0.000 2.395 281 G HA2 -0.281 3.686 3.960 0.012 0.000 0.201 281 G HA3 -0.281 3.686 3.960 0.012 0.000 0.201 281 G C 0.327 174.707 174.900 -0.866 0.000 1.206 281 G CA 0.069 44.404 45.100 -1.275 0.000 1.210 281 G HN 0.459 nan 8.290 nan 0.000 0.557 282 E N 0.642 120.644 120.200 -0.331 0.000 2.130 282 E HA 0.009 4.366 4.350 0.012 0.000 0.196 282 E C 2.540 179.004 176.600 -0.226 0.000 0.998 282 E CA 1.923 58.237 56.400 -0.143 0.000 0.806 282 E CB -0.579 29.128 29.700 0.012 0.000 0.738 282 E HN 0.876 nan 8.360 nan 0.000 0.459 283 G N -0.208 108.461 108.800 -0.219 0.000 2.499 283 G HA2 -0.236 3.731 3.960 0.012 0.000 0.221 283 G HA3 -0.236 3.731 3.960 0.012 0.000 0.221 283 G C 0.437 175.169 174.900 -0.279 0.000 1.109 283 G CA 0.555 45.544 45.100 -0.185 0.000 0.749 283 G HN 0.270 nan 8.290 nan 0.000 0.568 284 W N 0.062 120.889 121.300 -0.787 0.000 3.388 284 W HA 0.458 5.127 4.660 0.015 0.000 0.324 284 W C 1.624 177.686 176.519 -0.762 0.000 1.250 284 W CA -0.342 56.446 57.345 -0.928 0.000 1.809 284 W CB -0.099 28.416 29.460 -1.576 0.000 1.083 284 W HN 0.308 nan 8.180 nan 0.000 0.685 285 G N -0.704 107.910 108.800 -0.310 0.000 2.143 285 G HA2 -0.295 3.671 3.960 0.012 0.000 0.249 285 G HA3 -0.295 3.671 3.960 0.012 0.000 0.249 285 G C 0.082 175.067 174.900 0.141 0.000 0.981 285 G CA -0.465 44.591 45.100 -0.073 0.000 0.665 285 G HN 0.003 nan 8.290 nan 0.000 0.528 286 F N 0.451 120.356 119.950 -0.075 0.000 2.403 286 F HA 0.589 5.120 4.527 0.007 0.000 0.320 286 F C 1.485 177.346 175.800 0.103 0.000 1.176 286 F CA -1.314 56.660 58.000 -0.045 0.000 1.206 286 F CB 0.222 39.053 39.000 -0.283 0.000 1.235 286 F HN 0.329 nan 8.300 nan 0.000 0.565 287 V N -0.559 119.608 119.914 0.422 0.000 3.376 287 V HA 0.303 4.430 4.120 0.012 0.000 0.303 287 V C -2.507 173.781 176.094 0.323 0.000 1.100 287 V CA -1.877 60.669 62.300 0.410 0.000 1.126 287 V CB -0.368 31.751 31.823 0.493 0.000 1.085 287 V HN 0.509 nan 8.190 nan 0.000 0.480 288 P HA 0.085 nan 4.420 nan 0.000 0.266 288 P C 0.990 178.243 177.300 -0.078 0.000 1.195 288 P CA 0.621 63.737 63.100 0.028 0.000 0.768 288 P CB 0.768 32.392 31.700 -0.126 0.000 0.838 289 S N 2.565 118.207 115.700 -0.096 0.000 2.380 289 S HA -0.220 4.257 4.470 0.012 0.000 0.229 289 S C 1.296 175.685 174.600 -0.353 0.000 1.043 289 S CA 2.116 60.045 58.200 -0.451 0.000 1.038 289 S CB -0.915 62.144 63.200 -0.236 0.000 0.872 289 S HN 0.640 nan 8.310 nan 0.000 0.456 290 D N -0.504 119.756 120.400 -0.233 0.000 2.363 290 D HA -0.006 4.641 4.640 0.012 0.000 0.226 290 D C 1.330 177.500 176.300 -0.217 0.000 1.020 290 D CA 0.265 54.145 54.000 -0.199 0.000 0.892 290 D CB -0.206 40.481 40.800 -0.188 0.000 0.900 290 D HN 0.280 nan 8.370 nan 0.000 0.531 291 R N -0.207 120.125 120.500 -0.280 0.000 2.509 291 R HA 0.433 4.780 4.340 0.012 0.000 0.297 291 R C -0.070 176.173 176.300 -0.094 0.000 0.951 291 R CA -0.188 55.746 56.100 -0.276 0.000 1.103 291 R CB 0.822 30.624 30.300 -0.830 0.000 1.283 291 R HN 0.171 nan 8.270 nan 0.000 0.534 292 A N 1.725 124.465 122.820 -0.132 0.000 2.292 292 A HA 0.509 4.836 4.320 0.012 0.000 0.319 292 A C -0.534 177.015 177.584 -0.059 0.000 1.206 292 A CA -0.454 51.526 52.037 -0.094 0.000 0.835 292 A CB 0.869 19.720 19.000 -0.249 0.000 1.164 292 A HN 0.119 nan 8.150 nan 0.000 0.505 293 L N 5.481 126.706 121.223 0.004 0.000 2.295 293 L HA 0.590 4.937 4.340 0.012 0.000 0.281 293 L C -0.325 176.544 176.870 -0.001 0.000 1.018 293 L CA -0.306 54.542 54.840 0.013 0.000 0.841 293 L CB 0.659 42.700 42.059 -0.028 0.000 1.218 293 L HN 0.653 nan 8.230 nan 0.000 0.424 294 V N 3.265 123.085 119.914 -0.157 0.000 2.966 294 V HA 0.839 4.966 4.120 0.012 0.000 0.317 294 V C -0.631 175.344 176.094 -0.199 0.000 1.070 294 V CA -0.565 61.461 62.300 -0.457 0.000 1.008 294 V CB 1.772 32.977 31.823 -1.030 0.000 1.070 294 V HN 0.712 nan 8.190 nan 0.000 0.457 295 F N -0.861 118.820 119.950 -0.449 0.000 2.746 295 F HA 0.708 5.239 4.527 0.007 0.000 0.311 295 F C -0.038 175.718 175.800 -0.073 0.000 1.135 295 F CA -0.914 56.944 58.000 -0.237 0.000 0.954 295 F CB 0.568 39.446 39.000 -0.205 0.000 1.276 295 F HN 0.247 nan 8.300 nan 0.000 0.440 296 V N 0.150 120.128 119.914 0.107 0.000 2.346 296 V HA 0.018 4.145 4.120 0.012 0.000 0.244 296 V C 0.287 176.503 176.094 0.204 0.000 1.037 296 V CA 2.077 64.441 62.300 0.106 0.000 1.029 296 V CB -0.527 31.319 31.823 0.038 0.000 0.663 296 V HN 0.927 nan 8.190 nan 0.000 0.454 297 D N -0.434 120.178 120.400 0.354 0.000 2.552 297 D HA 0.292 4.939 4.640 0.012 0.000 0.239 297 D C -1.021 175.477 176.300 0.330 0.000 1.139 297 D CA -0.641 53.566 54.000 0.346 0.000 0.914 297 D CB 1.837 42.799 40.800 0.270 0.000 1.461 297 D HN 0.283 nan 8.370 nan 0.000 0.462 298 N N -1.468 117.332 118.700 0.166 0.000 2.629 298 N HA 0.080 4.827 4.740 0.012 0.000 0.279 298 N C 1.226 176.633 175.510 -0.173 0.000 1.344 298 N CA -0.470 52.539 53.050 -0.068 0.000 0.789 298 N CB 0.711 39.006 38.487 -0.320 0.000 1.508 298 N HN 0.613 nan 8.380 nan 0.000 0.516 299 H N -0.843 118.036 119.070 -0.317 0.000 2.426 299 H HA -0.128 4.434 4.556 0.010 0.000 0.298 299 H C 0.312 175.203 175.328 -0.728 0.000 1.107 299 H CA 1.553 57.129 56.048 -0.786 0.000 1.298 299 H CB -0.044 28.914 29.762 -1.340 0.000 1.377 299 H HN 0.639 nan 8.280 nan 0.000 0.519 300 D N 1.623 121.392 120.400 -1.052 0.000 2.146 300 D HA -0.127 4.520 4.640 0.012 0.000 0.209 300 D C 1.677 177.862 176.300 -0.190 0.000 0.973 300 D CA 1.211 54.834 54.000 -0.627 0.000 0.860 300 D CB -0.016 40.504 40.800 -0.466 0.000 1.015 300 D HN 0.554 nan 8.370 nan 0.000 0.465 301 N N 0.951 119.615 118.700 -0.060 0.000 2.521 301 N HA -0.161 4.586 4.740 0.012 0.000 0.188 301 N C 1.569 177.135 175.510 0.094 0.000 1.146 301 N CA 0.663 53.762 53.050 0.082 0.000 0.893 301 N CB -0.715 37.882 38.487 0.183 0.000 0.975 301 N HN 0.410 nan 8.380 nan 0.000 0.451 302 Q N 0.556 120.376 119.800 0.034 0.000 2.378 302 Q HA -0.042 4.305 4.340 0.012 0.000 0.205 302 Q C 0.669 176.815 176.000 0.244 0.000 0.954 302 Q CA 0.600 56.472 55.803 0.115 0.000 0.901 302 Q CB -0.126 28.662 28.738 0.083 0.000 0.981 302 Q HN 0.524 nan 8.270 nan 0.000 0.483 303 R N -0.361 120.229 120.500 0.149 0.000 2.696 303 R HA 0.429 4.776 4.340 0.012 0.000 0.355 303 R C 0.773 177.223 176.300 0.250 0.000 1.138 303 R CA 0.075 56.322 56.100 0.246 0.000 1.059 303 R CB 0.298 30.551 30.300 -0.078 0.000 1.380 303 R HN 0.252 nan 8.270 nan 0.000 0.578 304 G N 1.153 110.085 108.800 0.219 0.000 2.284 304 G HA2 -0.403 3.564 3.960 0.012 0.000 0.268 304 G HA3 -0.403 3.564 3.960 0.012 0.000 0.268 304 G C 0.947 175.939 174.900 0.152 0.000 0.980 304 G CA 0.994 46.205 45.100 0.185 0.000 0.631 304 G HN 0.590 nan 8.290 nan 0.000 0.548 305 H N 1.178 120.308 119.070 0.101 0.000 2.422 305 H HA -0.008 4.555 4.556 0.012 0.000 0.298 305 H C 2.219 177.583 175.328 0.060 0.000 1.098 305 H CA 2.241 58.359 56.048 0.116 0.000 1.315 305 H CB -0.280 29.607 29.762 0.208 0.000 1.382 305 H HN 0.565 nan 8.280 nan 0.000 0.523 306 G N -0.832 108.063 108.800 0.159 0.000 3.182 306 G HA2 0.490 4.457 3.960 0.012 0.000 0.167 306 G HA3 0.490 4.457 3.960 0.012 0.000 0.167 306 G C -0.894 174.016 174.900 0.018 0.000 1.537 306 G CA 0.260 45.396 45.100 0.061 0.000 1.046 306 G HN 0.411 nan 8.290 nan 0.000 0.580 307 A N -2.252 120.568 122.820 0.001 0.000 2.356 307 A HA 0.705 5.032 4.320 0.012 0.000 0.310 307 A C 0.328 177.984 177.584 0.121 0.000 1.075 307 A CA 0.405 52.438 52.037 -0.008 0.000 0.746 307 A CB 1.351 20.246 19.000 -0.174 0.000 1.221 307 A HN 2.155 nan 8.150 nan 0.000 0.443 308 G N 0.607 109.466 108.800 0.099 0.000 3.272 308 G HA2 0.497 4.464 3.960 0.012 0.000 0.219 308 G HA3 0.497 4.464 3.960 0.012 0.000 0.219 308 G C 1.347 176.307 174.900 0.099 0.000 0.952 308 G CA 1.055 46.223 45.100 0.114 0.000 0.833 308 G HN 2.796 nan 8.290 nan 0.000 0.608 309 G N 0.101 108.965 108.800 0.106 0.000 2.562 309 G HA2 0.240 4.207 3.960 0.012 0.000 0.250 309 G HA3 0.240 4.207 3.960 0.012 0.000 0.250 309 G C 1.095 176.089 174.900 0.157 0.000 1.269 309 G CA 1.473 46.656 45.100 0.138 0.000 0.919 309 G HN 1.779 nan 8.290 nan 0.000 0.574 310 A N -0.363 122.603 122.820 0.244 0.000 2.251 310 A HA 0.489 4.816 4.320 0.012 0.000 0.209 310 A C 2.441 180.101 177.584 0.126 0.000 1.187 310 A CA 1.956 54.151 52.037 0.263 0.000 0.823 310 A CB -0.533 18.686 19.000 0.364 0.000 0.846 310 A HN 2.178 nan 8.150 nan 0.000 0.486 311 S N -0.146 115.486 115.700 -0.114 0.000 2.461 311 S HA 0.075 4.552 4.470 0.012 0.000 0.228 311 S C 0.776 175.175 174.600 -0.335 0.000 1.005 311 S CA -0.085 57.708 58.200 -0.679 0.000 0.942 311 S CB -0.428 62.391 63.200 -0.634 0.000 0.776 311 S HN 0.263 nan 8.310 nan 0.000 0.514 312 I N 3.106 123.615 120.570 -0.102 0.000 2.741 312 I HA 0.089 4.266 4.170 0.012 0.000 0.288 312 I C 0.328 176.449 176.117 0.006 0.000 1.192 312 I CA -0.038 61.255 61.300 -0.011 0.000 1.426 312 I CB -0.600 37.448 38.000 0.080 0.000 1.367 312 I HN 0.343 nan 8.210 nan 0.000 0.563 313 L N 7.123 128.374 121.223 0.046 0.000 2.334 313 L HA 0.421 4.768 4.340 0.012 0.000 0.277 313 L C 0.693 177.683 176.870 0.199 0.000 1.075 313 L CA -0.201 54.715 54.840 0.127 0.000 0.804 313 L CB 1.452 43.614 42.059 0.172 0.000 1.174 313 L HN 0.778 nan 8.230 nan 0.000 0.438 314 T N -1.849 112.683 114.554 -0.038 0.000 2.804 314 T HA 0.332 4.689 4.350 0.012 0.000 0.290 314 T C 0.757 174.926 174.700 -0.886 0.000 1.099 314 T CA -0.646 61.150 62.100 -0.507 0.000 1.011 314 T CB 0.798 69.491 68.868 -0.291 0.000 1.291 314 T HN 0.406 nan 8.240 nan 0.000 0.523 315 F N -1.181 118.213 119.950 -0.926 0.000 2.373 315 F HA 0.160 4.693 4.527 0.010 0.000 0.300 315 F C 1.629 177.354 175.800 -0.124 0.000 1.080 315 F CA -0.018 57.671 58.000 -0.519 0.000 1.417 315 F CB -1.113 37.624 39.000 -0.439 0.000 1.070 315 F HN 0.566 nan 8.300 nan 0.000 0.546 316 W N 1.458 122.351 121.300 -0.678 0.000 2.425 316 W HA -0.082 4.585 4.660 0.012 0.000 0.277 316 W C 0.819 177.278 176.519 -0.099 0.000 1.231 316 W CA 0.803 57.931 57.345 -0.362 0.000 1.248 316 W CB -0.141 29.030 29.460 -0.481 0.000 1.117 316 W HN -0.031 nan 8.180 nan 0.000 0.568 317 D N 0.092 120.573 120.400 0.135 0.000 3.071 317 D HA 0.227 4.874 4.640 0.012 0.000 0.259 317 D C 1.536 177.978 176.300 0.237 0.000 1.331 317 D CA 0.288 54.381 54.000 0.154 0.000 0.861 317 D CB 0.084 40.954 40.800 0.116 0.000 1.059 317 D HN 0.027 nan 8.370 nan 0.000 0.486 318 A N 1.279 124.270 122.820 0.285 0.000 1.923 318 A HA -0.346 3.981 4.320 0.012 0.000 0.222 318 A C 2.196 180.002 177.584 0.370 0.000 1.258 318 A CA 1.928 54.212 52.037 0.411 0.000 0.670 318 A CB -0.451 18.677 19.000 0.212 0.000 0.834 318 A HN 0.332 nan 8.150 nan 0.000 0.470 319 R N -0.642 119.991 120.500 0.221 0.000 2.070 319 R HA -0.043 4.304 4.340 0.012 0.000 0.232 319 R C 2.149 178.558 176.300 0.182 0.000 1.138 319 R CA 1.790 58.001 56.100 0.185 0.000 0.936 319 R CB -0.416 29.955 30.300 0.118 0.000 0.839 319 R HN 0.542 nan 8.270 nan 0.000 0.429 320 L N -0.418 120.890 121.223 0.141 0.000 2.141 320 L HA -0.164 4.183 4.340 0.012 0.000 0.209 320 L C 2.290 179.219 176.870 0.098 0.000 1.094 320 L CA 0.894 55.776 54.840 0.070 0.000 0.763 320 L CB -0.510 41.566 42.059 0.028 0.000 0.908 320 L HN 0.304 nan 8.230 nan 0.000 0.437 321 Y N 1.299 121.646 120.300 0.078 0.000 2.114 321 Y HA -0.264 4.295 4.550 0.015 0.000 0.284 321 Y C 2.558 178.527 175.900 0.115 0.000 1.143 321 Y CA 1.591 59.749 58.100 0.097 0.000 1.135 321 Y CB -0.105 38.465 38.460 0.183 0.000 0.980 321 Y HN -0.028 nan 8.280 nan 0.000 0.499 322 K N -0.423 120.137 120.400 0.267 0.000 2.103 322 K HA -0.249 4.078 4.320 0.012 0.000 0.207 322 K C 2.273 178.849 176.600 -0.040 0.000 1.048 322 K CA 1.905 58.331 56.287 0.231 0.000 0.930 322 K CB -0.273 32.513 32.500 0.476 0.000 0.716 322 K HN 0.426 nan 8.250 nan 0.000 0.444 323 M N 0.139 119.616 119.600 -0.204 0.000 2.156 323 M HA -0.112 4.375 4.480 0.012 0.000 0.264 323 M C 2.099 178.153 176.300 -0.411 0.000 1.067 323 M CA 1.421 56.330 55.300 -0.653 0.000 1.131 323 M CB -0.001 32.373 32.600 -0.377 0.000 1.368 323 M HN 0.174 nan 8.290 nan 0.000 0.416 324 A N -0.417 122.225 122.820 -0.297 0.000 1.877 324 A HA -0.108 4.219 4.320 0.012 0.000 0.216 324 A C 2.000 179.458 177.584 -0.210 0.000 1.186 324 A CA 1.803 53.669 52.037 -0.285 0.000 0.620 324 A CB -1.092 17.761 19.000 -0.244 0.000 0.822 324 A HN 0.390 nan 8.150 nan 0.000 0.443 325 V N -0.041 119.696 119.914 -0.294 0.000 2.407 325 V HA -0.162 3.965 4.120 0.012 0.000 0.248 325 V C 2.765 178.814 176.094 -0.076 0.000 1.055 325 V CA 1.849 64.013 62.300 -0.226 0.000 1.049 325 V CB -1.348 30.263 31.823 -0.354 0.000 0.662 325 V HN 0.622 nan 8.190 nan 0.000 0.455 326 G N -0.993 107.757 108.800 -0.083 0.000 2.418 326 G HA2 -0.296 3.671 3.960 0.012 0.000 0.217 326 G HA3 -0.296 3.671 3.960 0.012 0.000 0.217 326 G C 1.568 176.537 174.900 0.114 0.000 1.158 326 G CA 0.895 46.003 45.100 0.012 0.000 0.771 326 G HN 0.483 nan 8.290 nan 0.000 0.545 327 F N 0.864 120.800 119.950 -0.023 0.000 2.102 327 F HA 0.014 4.554 4.527 0.021 0.000 0.298 327 F C 2.658 178.522 175.800 0.107 0.000 1.105 327 F CA 1.998 59.989 58.000 -0.015 0.000 1.239 327 F CB -0.077 38.582 39.000 -0.568 0.000 0.991 327 F HN 0.149 nan 8.300 nan 0.000 0.474 328 M N 0.030 119.784 119.600 0.258 0.000 2.080 328 M HA -0.237 4.250 4.480 0.012 0.000 0.260 328 M C 1.934 178.339 176.300 0.175 0.000 1.068 328 M CA 1.962 57.452 55.300 0.316 0.000 1.109 328 M CB -0.481 32.273 32.600 0.257 0.000 1.342 328 M HN 0.282 nan 8.290 nan 0.000 0.405 329 L N -0.042 121.223 121.223 0.069 0.000 2.362 329 L HA -0.088 4.259 4.340 0.012 0.000 0.219 329 L C 2.545 179.463 176.870 0.080 0.000 1.134 329 L CA 0.729 55.587 54.840 0.029 0.000 0.807 329 L CB -0.744 41.304 42.059 -0.019 0.000 0.927 329 L HN 0.435 nan 8.230 nan 0.000 0.447 330 A N -2.059 120.791 122.820 0.050 0.000 1.984 330 A HA -0.058 4.269 4.320 0.012 0.000 0.214 330 A C 1.173 179.001 177.584 0.407 0.000 1.173 330 A CA 0.171 52.273 52.037 0.108 0.000 0.673 330 A CB -0.285 18.581 19.000 -0.222 0.000 0.830 330 A HN 0.279 nan 8.150 nan 0.000 0.453 331 H N 1.146 120.344 119.070 0.213 0.000 2.722 331 H HA 0.167 4.730 4.556 0.013 0.000 0.328 331 H C -1.703 173.747 175.328 0.203 0.000 1.067 331 H CA -1.376 54.763 56.048 0.150 0.000 1.447 331 H CB 1.467 31.214 29.762 -0.025 0.000 1.469 331 H HN 0.116 nan 8.280 nan 0.000 0.544 332 P HA -0.155 nan 4.420 nan 0.000 0.228 332 P C 0.231 177.665 177.300 0.224 0.000 1.151 332 P CA 0.564 63.735 63.100 0.119 0.000 0.770 332 P CB -0.205 31.512 31.700 0.029 0.000 0.786 333 Y N 2.310 122.844 120.300 0.391 0.000 2.544 333 Y HA 0.331 4.896 4.550 0.024 0.000 0.330 333 Y C 1.240 177.207 175.900 0.110 0.000 1.136 333 Y CA 1.305 59.548 58.100 0.239 0.000 1.417 333 Y CB -0.308 38.279 38.460 0.212 0.000 1.229 333 Y HN 0.307 nan 8.280 nan 0.000 0.532 334 G N 4.679 113.089 108.800 -0.652 0.000 2.877 334 G HA2 -0.313 3.654 3.960 0.012 0.000 0.279 334 G HA3 -0.313 3.654 3.960 0.012 0.000 0.279 334 G C -1.337 173.471 174.900 -0.153 0.000 1.431 334 G CA -0.251 44.552 45.100 -0.496 0.000 0.883 334 G HN 0.932 nan 8.290 nan 0.000 0.547 335 F N 2.046 121.853 119.950 -0.237 0.000 2.404 335 F HA 0.626 5.131 4.527 -0.037 0.000 0.354 335 F C 1.201 176.887 175.800 -0.190 0.000 1.122 335 F CA -0.001 57.889 58.000 -0.184 0.000 1.080 335 F CB 1.281 40.183 39.000 -0.163 0.000 1.131 335 F HN 0.851 nan 8.300 nan 0.000 0.471 336 T N 4.128 118.240 114.554 -0.737 0.000 2.869 336 T HA 0.378 4.735 4.350 0.012 0.000 0.295 336 T C -0.286 174.092 174.700 -0.536 0.000 0.987 336 T CA -0.821 60.960 62.100 -0.533 0.000 1.109 336 T CB 1.207 69.848 68.868 -0.378 0.000 0.932 336 T HN 0.798 nan 8.240 nan 0.000 0.518 337 R N 2.345 122.689 120.500 -0.260 0.000 2.476 337 R HA 0.555 4.902 4.340 0.012 0.000 0.305 337 R C -0.669 175.607 176.300 -0.040 0.000 0.965 337 R CA -0.870 55.139 56.100 -0.152 0.000 0.867 337 R CB 1.560 31.779 30.300 -0.136 0.000 1.176 337 R HN 0.772 nan 8.270 nan 0.000 0.447 338 V N 2.936 122.848 119.914 -0.004 0.000 2.539 338 V HA 0.540 4.667 4.120 0.012 0.000 0.292 338 V C -0.105 176.053 176.094 0.106 0.000 1.045 338 V CA -0.947 61.389 62.300 0.060 0.000 0.945 338 V CB 1.450 33.328 31.823 0.091 0.000 0.993 338 V HN 0.862 nan 8.190 nan 0.000 0.464 339 M N 4.559 124.246 119.600 0.145 0.000 2.274 339 M HA 0.592 5.079 4.480 0.012 0.000 0.344 339 M C -0.028 176.334 176.300 0.104 0.000 1.161 339 M CA 0.563 55.952 55.300 0.148 0.000 1.126 339 M CB 1.338 34.055 32.600 0.195 0.000 1.522 339 M HN 0.974 nan 8.290 nan 0.000 0.461 340 S N 2.543 118.277 115.700 0.057 0.000 2.779 340 S HA 0.754 5.231 4.470 0.012 0.000 0.293 340 S C -1.180 173.518 174.600 0.164 0.000 1.150 340 S CA -0.638 57.611 58.200 0.081 0.000 1.057 340 S CB 0.574 63.746 63.200 -0.048 0.000 1.021 340 S HN 0.842 nan 8.310 nan 0.000 0.485 341 S N 2.938 118.719 115.700 0.136 0.000 2.786 341 S HA 0.800 5.277 4.470 0.012 0.000 0.307 341 S C -1.266 173.456 174.600 0.203 0.000 1.121 341 S CA -0.751 57.545 58.200 0.159 0.000 0.975 341 S CB 0.650 63.867 63.200 0.028 0.000 1.220 341 S HN 0.775 nan 8.310 nan 0.000 0.550 342 Y N -0.943 119.438 120.300 0.135 0.000 2.499 342 Y HA 0.758 5.315 4.550 0.012 0.000 0.347 342 Y C -0.501 175.370 175.900 -0.050 0.000 0.987 342 Y CA -1.418 56.614 58.100 -0.112 0.000 1.044 342 Y CB 0.734 38.931 38.460 -0.439 0.000 1.245 342 Y HN 0.394 nan 8.280 nan 0.000 0.461 343 R N 1.865 122.377 120.500 0.019 0.000 2.441 343 R HA 0.416 4.763 4.340 0.012 0.000 0.284 343 R C -1.421 175.131 176.300 0.420 0.000 1.070 343 R CA -0.331 55.805 56.100 0.061 0.000 1.047 343 R CB 0.801 31.038 30.300 -0.104 0.000 1.016 343 R HN 0.943 nan 8.270 nan 0.000 0.477 344 W N 2.256 123.770 121.300 0.358 0.000 2.962 344 W HA 0.483 5.149 4.660 0.010 0.000 0.341 344 W C -2.489 174.201 176.519 0.285 0.000 1.155 344 W CA -2.705 54.804 57.345 0.274 0.000 1.165 344 W CB 0.411 30.026 29.460 0.259 0.000 1.435 344 W HN 0.325 nan 8.180 nan 0.000 0.546 345 P HA 0.044 nan 4.420 nan 0.000 0.252 345 P C -0.185 177.092 177.300 -0.037 0.000 1.694 345 P CA 0.007 63.144 63.100 0.063 0.000 1.163 345 P CB 0.130 31.881 31.700 0.085 0.000 1.934 346 R N 2.434 122.705 120.500 -0.382 0.000 2.502 346 R HA 0.026 4.373 4.340 0.012 0.000 0.292 346 R C 0.221 176.311 176.300 -0.351 0.000 0.998 346 R CA 0.421 56.219 56.100 -0.503 0.000 1.056 346 R CB 0.223 29.864 30.300 -1.097 0.000 0.939 346 R HN 0.411 nan 8.270 nan 0.000 0.411 347 Q N 5.163 124.780 119.800 -0.304 0.000 2.533 347 Q HA 0.191 4.538 4.340 0.012 0.000 0.251 347 Q C -1.541 174.334 176.000 -0.207 0.000 0.966 347 Q CA -0.555 55.148 55.803 -0.168 0.000 0.714 347 Q CB 0.664 29.385 28.738 -0.029 0.000 1.284 347 Q HN 0.460 nan 8.270 nan 0.000 0.478 348 F N 2.055 121.992 119.950 -0.022 0.000 2.412 348 F HA 0.337 4.870 4.527 0.011 0.000 0.348 348 F C 0.410 176.218 175.800 0.013 0.000 1.102 348 F CA 0.277 58.275 58.000 -0.004 0.000 1.196 348 F CB 1.196 40.173 39.000 -0.039 0.000 1.144 348 F HN 0.406 nan 8.300 nan 0.000 0.541 349 Q N 1.959 121.891 119.800 0.220 0.000 2.263 349 Q HA 0.250 4.597 4.340 0.012 0.000 0.262 349 Q C -0.437 175.640 176.000 0.129 0.000 0.984 349 Q CA -0.856 55.030 55.803 0.139 0.000 0.813 349 Q CB 1.777 30.576 28.738 0.100 0.000 1.299 349 Q HN 0.767 nan 8.270 nan 0.000 0.428 350 N N 1.252 120.009 118.700 0.095 0.000 2.714 350 N HA -0.311 4.436 4.740 0.012 0.000 0.250 350 N C 0.596 176.158 175.510 0.086 0.000 1.117 350 N CA 0.385 53.477 53.050 0.071 0.000 0.719 350 N CB -0.655 37.868 38.487 0.060 0.000 1.081 350 N HN 1.087 nan 8.380 nan 0.000 0.557 351 G N -0.257 108.617 108.800 0.124 0.000 2.195 351 G HA2 -0.340 3.627 3.960 0.012 0.000 0.246 351 G HA3 -0.340 3.627 3.960 0.012 0.000 0.246 351 G C -0.149 174.931 174.900 0.300 0.000 0.984 351 G CA 0.491 45.673 45.100 0.136 0.000 0.633 351 G HN 0.852 nan 8.290 nan 0.000 0.525 352 N N -0.117 118.759 118.700 0.293 0.000 2.361 352 N HA 0.499 5.246 4.740 0.012 0.000 0.302 352 N C -1.013 174.586 175.510 0.148 0.000 1.074 352 N CA -0.497 52.707 53.050 0.256 0.000 0.850 352 N CB 1.872 40.440 38.487 0.136 0.000 1.228 352 N HN -0.002 nan 8.380 nan 0.000 0.491 353 D N 2.087 122.455 120.400 -0.053 0.000 2.352 353 D HA -0.003 4.644 4.640 0.012 0.000 0.245 353 D C 1.198 177.493 176.300 -0.009 0.000 1.224 353 D CA -0.689 53.110 54.000 -0.335 0.000 0.879 353 D CB 1.010 41.529 40.800 -0.469 0.000 1.057 353 D HN 0.488 nan 8.370 nan 0.000 0.491 354 V N 1.887 121.826 119.914 0.042 0.000 3.305 354 V HA 0.055 4.182 4.120 0.012 0.000 0.269 354 V C 0.588 176.867 176.094 0.308 0.000 1.157 354 V CA 0.788 63.200 62.300 0.187 0.000 1.157 354 V CB -0.444 31.483 31.823 0.174 0.000 0.772 354 V HN 0.396 nan 8.190 nan 0.000 0.498 355 N N 1.639 120.438 118.700 0.164 0.000 2.275 355 N HA 0.082 4.829 4.740 0.012 0.000 0.236 355 N C 0.775 176.208 175.510 -0.129 0.000 1.154 355 N CA 0.755 53.792 53.050 -0.020 0.000 0.866 355 N CB 0.353 38.875 38.487 0.057 0.000 1.093 355 N HN 0.801 nan 8.380 nan 0.000 0.515 356 D N -0.257 120.207 120.400 0.106 0.000 2.371 356 D HA -0.133 4.514 4.640 0.012 0.000 0.221 356 D C 1.638 178.149 176.300 0.352 0.000 0.986 356 D CA 0.174 54.242 54.000 0.114 0.000 0.899 356 D CB -0.438 40.553 40.800 0.319 0.000 0.902 356 D HN 0.477 nan 8.370 nan 0.000 0.530 357 W N 0.910 122.476 121.300 0.443 0.000 2.640 357 W HA 0.236 4.903 4.660 0.012 0.000 0.268 357 W C -0.086 176.609 176.519 0.295 0.000 1.263 357 W CA -0.558 57.099 57.345 0.520 0.000 1.344 357 W CB -0.833 28.926 29.460 0.498 0.000 1.093 357 W HN -0.310 nan 8.180 nan 0.000 0.603 358 V N 3.582 123.027 119.914 -0.782 0.000 2.678 358 V HA 0.028 4.155 4.120 0.012 0.000 0.304 358 V C 1.495 177.584 176.094 -0.008 0.000 1.086 358 V CA 1.146 63.019 62.300 -0.712 0.000 1.246 358 V CB -0.704 30.747 31.823 -0.620 0.000 0.861 358 V HN 0.195 nan 8.190 nan 0.000 0.491 359 G N 6.927 115.711 108.800 -0.026 0.000 2.588 359 G HA2 0.449 4.416 3.960 0.012 0.000 0.278 359 G HA3 0.449 4.416 3.960 0.012 0.000 0.278 359 G C -2.198 172.426 174.900 -0.460 0.000 1.307 359 G CA -0.969 44.089 45.100 -0.071 0.000 1.016 359 G HN 0.658 nan 8.290 nan 0.000 0.503 360 P HA 0.156 nan 4.420 nan 0.000 0.271 360 P C -2.668 174.090 177.300 -0.902 0.000 1.233 360 P CA -0.960 61.219 63.100 -1.535 0.000 0.789 360 P CB -0.153 31.010 31.700 -0.896 0.000 0.951 361 P HA 0.045 nan 4.420 nan 0.000 0.262 361 P C -0.377 176.727 177.300 -0.325 0.000 1.182 361 P CA 0.816 63.562 63.100 -0.591 0.000 0.761 361 P CB -0.212 30.997 31.700 -0.818 0.000 0.795 362 N N 0.860 119.459 118.700 -0.169 0.000 2.825 362 N HA 0.389 5.135 4.740 0.012 0.000 0.253 362 N C -1.590 173.920 175.510 -0.001 0.000 1.426 362 N CA -1.060 51.951 53.050 -0.066 0.000 0.851 362 N CB 1.169 39.630 38.487 -0.043 0.000 1.470 362 N HN 0.071 nan 8.380 nan 0.000 0.517 363 N N -0.101 118.615 118.700 0.025 0.000 2.569 363 N HA 0.361 5.108 4.740 0.012 0.000 0.254 363 N C -1.178 174.380 175.510 0.080 0.000 1.004 363 N CA -0.648 52.425 53.050 0.038 0.000 0.904 363 N CB 0.867 39.365 38.487 0.018 0.000 1.165 363 N HN 0.802 nan 8.380 nan 0.000 0.513 364 N N 1.740 120.511 118.700 0.119 0.000 2.747 364 N HA -0.217 4.530 4.740 0.012 0.000 0.249 364 N C 0.825 176.535 175.510 0.333 0.000 1.107 364 N CA 1.164 54.322 53.050 0.180 0.000 0.707 364 N CB -0.765 37.785 38.487 0.105 0.000 1.054 364 N HN 0.960 nan 8.380 nan 0.000 0.555 365 G N -2.851 106.166 108.800 0.362 0.000 2.195 365 G HA2 -0.281 3.686 3.960 0.012 0.000 0.246 365 G HA3 -0.281 3.686 3.960 0.012 0.000 0.246 365 G C 0.019 174.919 174.900 -0.001 0.000 0.984 365 G CA 0.104 45.292 45.100 0.146 0.000 0.633 365 G HN 0.511 nan 8.290 nan 0.000 0.525 366 V N 2.876 122.808 119.914 0.030 0.000 2.368 366 V HA 0.407 4.534 4.120 0.012 0.000 0.266 366 V C 1.294 177.367 176.094 -0.035 0.000 1.045 366 V CA -0.662 61.629 62.300 -0.015 0.000 0.899 366 V CB 1.114 32.939 31.823 0.004 0.000 1.006 366 V HN 0.348 nan 8.190 nan 0.000 0.470 367 I N 5.301 125.830 120.570 -0.068 0.000 2.826 367 I HA -0.025 4.152 4.170 0.012 0.000 0.295 367 I C 0.975 177.094 176.117 0.003 0.000 1.213 367 I CA 0.447 61.717 61.300 -0.050 0.000 1.436 367 I CB 0.129 38.096 38.000 -0.055 0.000 1.348 367 I HN 0.565 nan 8.210 nan 0.000 0.570 368 K N 6.038 126.471 120.400 0.055 0.000 2.295 368 K HA 0.118 4.445 4.320 0.012 0.000 0.270 368 K C 0.138 176.821 176.600 0.138 0.000 1.011 368 K CA -0.474 55.869 56.287 0.092 0.000 0.953 368 K CB 0.613 33.162 32.500 0.082 0.000 0.956 368 K HN 0.577 nan 8.250 nan 0.000 0.477 369 E N 0.266 120.473 120.200 0.012 0.000 2.408 369 E HA 0.097 4.454 4.350 0.012 0.000 0.259 369 E C -0.787 175.686 176.600 -0.212 0.000 1.110 369 E CA -0.736 55.584 56.400 -0.134 0.000 0.929 369 E CB 0.589 30.225 29.700 -0.107 0.000 0.971 369 E HN 0.053 nan 8.360 nan 0.000 0.438 370 V N 2.922 122.490 119.914 -0.578 0.000 2.368 370 V HA 0.176 4.303 4.120 0.012 0.000 0.266 370 V C 0.142 176.032 176.094 -0.340 0.000 1.045 370 V CA -0.290 61.539 62.300 -0.784 0.000 0.899 370 V CB 0.352 31.286 31.823 -1.483 0.000 1.006 370 V HN 0.840 nan 8.190 nan 0.000 0.470 371 T N 4.159 118.627 114.554 -0.143 0.000 2.845 371 T HA 0.636 4.993 4.350 0.012 0.000 0.288 371 T C -0.414 174.250 174.700 -0.059 0.000 0.980 371 T CA -0.702 61.354 62.100 -0.074 0.000 1.071 371 T CB 1.350 70.206 68.868 -0.019 0.000 0.941 371 T HN 0.230 nan 8.240 nan 0.000 0.487 372 I N 3.502 124.045 120.570 -0.046 0.000 2.330 372 I HA 0.317 4.494 4.170 0.012 0.000 0.289 372 I C 0.216 176.327 176.117 -0.009 0.000 1.001 372 I CA -1.002 60.280 61.300 -0.030 0.000 1.193 372 I CB 0.762 38.747 38.000 -0.025 0.000 1.345 372 I HN 0.679 nan 8.210 nan 0.000 0.461 373 N N 8.233 126.932 118.700 -0.002 0.000 2.424 373 N HA 0.227 4.974 4.740 0.012 0.000 0.257 373 N C -1.615 173.902 175.510 0.011 0.000 1.250 373 N CA -1.414 51.639 53.050 0.006 0.000 0.946 373 N CB 0.469 38.961 38.487 0.007 0.000 1.175 373 N HN 0.258 nan 8.380 nan 0.000 0.477 374 P HA -0.146 nan 4.420 nan 0.000 0.217 374 P C 0.336 177.651 177.300 0.025 0.000 1.148 374 P CA 1.324 64.435 63.100 0.019 0.000 0.828 374 P CB 0.091 31.800 31.700 0.015 0.000 0.783 375 D N -1.872 118.541 120.400 0.020 0.000 2.324 375 D HA -0.049 4.598 4.640 0.012 0.000 0.235 375 D C 0.592 176.914 176.300 0.037 0.000 1.095 375 D CA 1.163 55.178 54.000 0.025 0.000 0.871 375 D CB -1.433 39.374 40.800 0.012 0.000 0.906 375 D HN 0.244 nan 8.370 nan 0.000 0.522 376 T N -4.379 110.196 114.554 0.035 0.000 6.386 376 T HA -0.265 4.092 4.350 0.012 0.000 0.278 376 T C 0.495 175.188 174.700 -0.012 0.000 2.163 376 T CA 1.418 63.537 62.100 0.032 0.000 3.541 376 T CB -3.078 65.849 68.868 0.099 0.000 1.383 376 T HN 0.564 nan 8.240 nan 0.000 1.186 377 T N -1.209 113.348 114.554 0.006 0.000 2.810 377 T HA 0.687 5.044 4.350 0.012 0.000 0.277 377 T C 0.812 175.517 174.700 0.009 0.000 0.973 377 T CA -0.328 61.782 62.100 0.018 0.000 0.949 377 T CB 1.397 70.282 68.868 0.029 0.000 1.075 377 T HN 0.607 nan 8.240 nan 0.000 0.537 378 c N 0.206 118.832 118.600 0.043 0.000 2.399 378 c HA 0.904 5.481 4.570 0.012 0.000 0.348 378 c C 1.298 175.433 174.090 0.074 0.000 1.183 378 c CA -0.429 55.930 56.329 0.051 0.000 2.023 378 c CB 0.855 43.421 42.510 0.093 0.000 2.361 378 c HN 1.196 nan 8.230 nan 0.000 0.521 379 G N 0.232 109.077 108.800 0.075 0.000 2.795 379 G HA2 0.469 4.436 3.960 0.012 0.000 0.267 379 G HA3 0.469 4.436 3.960 0.012 0.000 0.267 379 G C -0.074 174.903 174.900 0.128 0.000 1.362 379 G CA -0.208 44.934 45.100 0.070 0.000 1.048 379 G HN 0.759 nan 8.290 nan 0.000 0.547 380 N N 0.348 119.081 118.700 0.056 0.000 2.714 380 N HA -0.150 4.597 4.740 0.012 0.000 0.250 380 N C -0.115 175.275 175.510 -0.199 0.000 1.117 380 N CA 1.301 54.350 53.050 -0.001 0.000 0.719 380 N CB -0.629 37.936 38.487 0.130 0.000 1.081 380 N HN 0.678 nan 8.380 nan 0.000 0.557 381 D N -3.725 116.595 120.400 -0.134 0.000 3.076 381 D HA -0.234 4.412 4.640 0.012 0.000 0.218 381 D C -0.463 175.683 176.300 -0.257 0.000 1.156 381 D CA 1.025 54.909 54.000 -0.194 0.000 0.921 381 D CB -1.480 39.188 40.800 -0.219 0.000 1.113 381 D HN 0.536 nan 8.370 nan 0.000 0.418 382 W N 0.261 121.533 121.300 -0.047 0.000 2.331 382 W HA 0.366 5.033 4.660 0.012 0.000 0.306 382 W C 1.696 178.196 176.519 -0.033 0.000 1.162 382 W CA -0.932 56.401 57.345 -0.019 0.000 1.232 382 W CB 0.862 30.260 29.460 -0.104 0.000 1.235 382 W HN -0.273 nan 8.180 nan 0.000 0.479 383 V N 2.252 122.216 119.914 0.085 0.000 2.453 383 V HA -0.250 3.877 4.120 0.012 0.000 0.247 383 V C 1.241 177.410 176.094 0.126 0.000 1.048 383 V CA 0.509 62.773 62.300 -0.061 0.000 1.049 383 V CB -0.975 30.502 31.823 -0.577 0.000 0.672 383 V HN 0.854 nan 8.190 nan 0.000 0.457 384 c N 1.227 119.940 118.600 0.187 0.000 3.896 384 c HA -0.158 4.419 4.570 0.012 0.000 0.300 384 c C 1.682 175.649 174.090 -0.206 0.000 1.322 384 c CA 0.530 56.931 56.329 0.121 0.000 2.130 384 c CB -2.510 40.035 42.510 0.058 0.000 1.363 384 c HN 0.686 nan 8.230 nan 0.000 0.642 385 E N 0.466 120.434 120.200 -0.387 0.000 2.160 385 E HA -0.185 4.172 4.350 0.012 0.000 0.195 385 E C 1.963 178.308 176.600 -0.424 0.000 0.991 385 E CA 1.677 57.460 56.400 -1.027 0.000 0.810 385 E CB -0.167 29.100 29.700 -0.721 0.000 0.742 385 E HN 0.971 nan 8.360 nan 0.000 0.466 386 H N -0.030 118.964 119.070 -0.125 0.000 2.543 386 H HA 0.058 4.620 4.556 0.011 0.000 0.286 386 H C 1.354 176.825 175.328 0.238 0.000 1.037 386 H CA 0.984 57.111 56.048 0.131 0.000 1.250 386 H CB -0.046 29.757 29.762 0.068 0.000 1.373 386 H HN 0.092 nan 8.280 nan 0.000 0.580 387 R N -0.698 119.562 120.500 -0.400 0.000 2.290 387 R HA 0.053 4.400 4.340 0.012 0.000 0.197 387 R C -0.132 176.319 176.300 0.251 0.000 0.913 387 R CA -0.425 55.556 56.100 -0.199 0.000 1.040 387 R CB 0.256 30.227 30.300 -0.548 0.000 0.992 387 R HN 0.103 nan 8.270 nan 0.000 0.500 388 W N 1.945 123.272 121.300 0.046 0.000 2.264 388 W HA 0.075 4.743 4.660 0.013 0.000 0.331 388 W C 1.599 178.199 176.519 0.134 0.000 1.364 388 W CA -0.810 56.591 57.345 0.092 0.000 1.253 388 W CB 0.011 29.548 29.460 0.128 0.000 1.215 388 W HN 0.084 nan 8.180 nan 0.000 0.561 389 R N 1.668 122.352 120.500 0.307 0.000 2.096 389 R HA -0.291 4.056 4.340 0.012 0.000 0.240 389 R C 1.691 178.120 176.300 0.214 0.000 1.139 389 R CA 2.400 58.633 56.100 0.221 0.000 0.952 389 R CB -0.012 30.365 30.300 0.128 0.000 0.854 389 R HN 0.499 nan 8.270 nan 0.000 0.436 390 Q N -0.009 119.927 119.800 0.227 0.000 2.226 390 Q HA -0.081 4.266 4.340 0.012 0.000 0.204 390 Q C 1.918 178.076 176.000 0.262 0.000 0.975 390 Q CA 1.575 57.503 55.803 0.208 0.000 0.866 390 Q CB -0.005 28.883 28.738 0.250 0.000 0.915 390 Q HN 0.483 nan 8.270 nan 0.000 0.440 391 I N -0.507 120.248 120.570 0.309 0.000 2.512 391 I HA -0.101 4.076 4.170 0.012 0.000 0.247 391 I C 2.453 178.691 176.117 0.202 0.000 1.094 391 I CA 0.314 61.754 61.300 0.234 0.000 1.427 391 I CB -0.215 37.911 38.000 0.211 0.000 1.149 391 I HN 0.125 nan 8.210 nan 0.000 0.438 392 R N 1.606 122.279 120.500 0.287 0.000 2.105 392 R HA -0.199 4.148 4.340 0.012 0.000 0.239 392 R C 1.623 178.016 176.300 0.155 0.000 1.135 392 R CA 1.833 58.117 56.100 0.307 0.000 0.967 392 R CB -0.440 30.134 30.300 0.456 0.000 0.861 392 R HN 0.333 nan 8.270 nan 0.000 0.442 393 N N -0.016 118.782 118.700 0.163 0.000 2.396 393 N HA -0.072 4.675 4.740 0.012 0.000 0.180 393 N C 1.467 177.066 175.510 0.148 0.000 1.028 393 N CA 0.902 54.041 53.050 0.149 0.000 0.893 393 N CB -0.050 38.528 38.487 0.152 0.000 0.967 393 N HN 0.212 nan 8.380 nan 0.000 0.440 394 M N -0.290 119.376 119.600 0.110 0.000 2.447 394 M HA 0.089 4.576 4.480 0.012 0.000 0.264 394 M C 1.766 178.089 176.300 0.038 0.000 1.095 394 M CA 0.318 55.665 55.300 0.079 0.000 1.125 394 M CB -0.448 32.172 32.600 0.033 0.000 1.389 394 M HN -0.122 nan 8.290 nan 0.000 0.459 395 V N 0.503 120.383 119.914 -0.057 0.000 2.358 395 V HA -0.229 3.898 4.120 0.012 0.000 0.246 395 V C 2.304 178.290 176.094 -0.180 0.000 1.047 395 V CA 1.452 63.617 62.300 -0.225 0.000 1.035 395 V CB -0.395 31.092 31.823 -0.560 0.000 0.658 395 V HN 0.334 nan 8.190 nan 0.000 0.452 396 I N -0.954 119.547 120.570 -0.115 0.000 2.252 396 I HA -0.225 3.952 4.170 0.012 0.000 0.245 396 I C 2.307 178.322 176.117 -0.170 0.000 1.102 396 I CA 1.593 62.821 61.300 -0.120 0.000 1.385 396 I CB -0.411 37.558 38.000 -0.052 0.000 1.064 396 I HN 0.327 nan 8.210 nan 0.000 0.414 397 F N 1.996 121.787 119.950 -0.265 0.000 2.091 397 F HA -0.279 4.252 4.527 0.007 0.000 0.299 397 F C 2.709 178.382 175.800 -0.211 0.000 1.103 397 F CA 1.812 59.620 58.000 -0.319 0.000 1.228 397 F CB -0.375 38.580 39.000 -0.075 0.000 0.984 397 F HN -0.150 nan 8.300 nan 0.000 0.477 398 R N 0.245 120.863 120.500 0.196 0.000 2.105 398 R HA -0.190 4.157 4.340 0.012 0.000 0.239 398 R C 2.061 178.331 176.300 -0.050 0.000 1.135 398 R CA 1.747 57.908 56.100 0.101 0.000 0.967 398 R CB -0.342 29.971 30.300 0.022 0.000 0.861 398 R HN 0.316 nan 8.270 nan 0.000 0.442 399 N N -0.052 118.582 118.700 -0.109 0.000 2.106 399 N HA -0.135 4.612 4.740 0.012 0.000 0.188 399 N C 1.811 177.235 175.510 -0.144 0.000 1.029 399 N CA 1.388 54.368 53.050 -0.116 0.000 0.848 399 N CB -0.443 37.972 38.487 -0.121 0.000 1.007 399 N HN 0.032 nan 8.380 nan 0.000 0.423 400 V N 1.307 121.076 119.914 -0.241 0.000 2.332 400 V HA -0.161 3.966 4.120 0.012 0.000 0.248 400 V C 2.171 178.130 176.094 -0.224 0.000 1.055 400 V CA 1.704 63.843 62.300 -0.267 0.000 1.038 400 V CB -0.603 30.932 31.823 -0.480 0.000 0.651 400 V HN 0.321 nan 8.190 nan 0.000 0.450 401 V N -1.924 117.827 119.914 -0.271 0.000 3.647 401 V HA 0.230 4.357 4.120 0.012 0.000 0.279 401 V C 0.667 176.722 176.094 -0.065 0.000 1.314 401 V CA -0.120 62.072 62.300 -0.181 0.000 1.125 401 V CB -0.458 31.219 31.823 -0.244 0.000 0.907 401 V HN 0.477 nan 8.190 nan 0.000 0.434 402 D N 1.578 121.944 120.400 -0.056 0.000 2.586 402 D HA 0.354 5.001 4.640 0.012 0.000 0.234 402 D C 1.488 177.785 176.300 -0.004 0.000 1.132 402 D CA 2.143 56.133 54.000 -0.017 0.000 0.860 402 D CB 0.413 41.201 40.800 -0.021 0.000 1.159 402 D HN 0.624 nan 8.370 nan 0.000 0.490 403 G N 3.006 111.814 108.800 0.013 0.000 2.241 403 G HA2 -0.251 3.716 3.960 0.012 0.000 0.244 403 G HA3 -0.251 3.716 3.960 0.012 0.000 0.244 403 G C 0.199 175.115 174.900 0.028 0.000 0.998 403 G CA 0.069 45.179 45.100 0.017 0.000 0.621 403 G HN 0.592 nan 8.290 nan 0.000 0.519 404 Q N 1.703 121.521 119.800 0.031 0.000 2.327 404 Q HA 0.413 4.760 4.340 0.012 0.000 0.254 404 Q C -2.027 174.020 176.000 0.078 0.000 0.952 404 Q CA -1.375 54.456 55.803 0.046 0.000 0.884 404 Q CB 1.461 30.220 28.738 0.035 0.000 1.224 404 Q HN 0.433 nan 8.270 nan 0.000 0.422 405 P HA 0.123 nan 4.420 nan 0.000 0.276 405 P C -0.711 176.696 177.300 0.178 0.000 1.244 405 P CA -0.465 62.709 63.100 0.123 0.000 0.801 405 P CB 0.524 32.288 31.700 0.107 0.000 1.006 406 F N 2.800 122.762 119.950 0.020 0.000 2.472 406 F HA 0.350 4.878 4.527 0.001 0.000 0.364 406 F C 0.176 176.040 175.800 0.106 0.000 1.090 406 F CA 0.990 59.000 58.000 0.017 0.000 1.188 406 F CB 0.227 39.115 39.000 -0.187 0.000 1.105 406 F HN 0.472 nan 8.300 nan 0.000 0.536 407 T N 1.669 116.125 114.554 -0.163 0.000 2.665 407 T HA 0.274 4.631 4.350 0.012 0.000 0.303 407 T C -0.385 174.323 174.700 0.014 0.000 1.334 407 T CA -1.150 60.943 62.100 -0.012 0.000 1.011 407 T CB 1.138 70.062 68.868 0.093 0.000 1.573 407 T HN 0.520 nan 8.240 nan 0.000 0.492 408 N N 0.598 119.383 118.700 0.142 0.000 2.716 408 N HA -0.129 4.618 4.740 0.012 0.000 0.250 408 N C -0.388 175.298 175.510 0.294 0.000 1.033 408 N CA 0.709 53.892 53.050 0.220 0.000 0.727 408 N CB -0.779 37.843 38.487 0.226 0.000 0.950 408 N HN 0.714 nan 8.380 nan 0.000 0.541 409 W N 0.924 122.282 121.300 0.097 0.000 2.170 409 W HA 0.319 4.983 4.660 0.007 0.000 0.336 409 W C -0.376 176.307 176.519 0.274 0.000 1.283 409 W CA -0.065 57.375 57.345 0.157 0.000 1.224 409 W CB 0.323 29.892 29.460 0.183 0.000 1.132 409 W HN 0.210 nan 8.180 nan 0.000 0.571 410 Y N 4.736 124.543 120.300 -0.821 0.000 2.544 410 Y HA 0.396 4.952 4.550 0.010 0.000 0.342 410 Y C -1.701 173.732 175.900 -0.778 0.000 1.062 410 Y CA -0.903 56.891 58.100 -0.510 0.000 1.023 410 Y CB 1.431 39.794 38.460 -0.161 0.000 1.308 410 Y HN 0.529 nan 8.280 nan 0.000 0.457 411 D N 1.876 121.391 120.400 -1.475 0.000 2.654 411 D HA 0.190 4.837 4.640 0.012 0.000 0.231 411 D C -1.183 174.593 176.300 -0.873 0.000 1.239 411 D CA -0.796 52.635 54.000 -0.949 0.000 0.790 411 D CB 0.947 41.654 40.800 -0.155 0.000 1.480 411 D HN 0.463 nan 8.370 nan 0.000 0.442 412 N N 1.179 119.667 118.700 -0.354 0.000 2.276 412 N HA 0.184 4.931 4.740 0.012 0.000 0.212 412 N C 1.344 176.892 175.510 0.063 0.000 1.127 412 N CA 0.270 53.315 53.050 -0.008 0.000 0.834 412 N CB 0.225 38.878 38.487 0.276 0.000 1.014 412 N HN 1.061 nan 8.380 nan 0.000 0.491 413 G N -1.394 107.418 108.800 0.020 0.000 2.184 413 G HA2 -0.324 3.643 3.960 0.012 0.000 0.264 413 G HA3 -0.324 3.643 3.960 0.012 0.000 0.264 413 G C 0.365 175.304 174.900 0.065 0.000 0.975 413 G CA 0.755 45.900 45.100 0.075 0.000 0.642 413 G HN 0.641 nan 8.290 nan 0.000 0.536 414 S N -0.958 114.771 115.700 0.049 0.000 3.697 414 S HA 0.432 4.909 4.470 0.012 0.000 0.184 414 S C 0.945 175.484 174.600 -0.102 0.000 1.045 414 S CA 0.744 58.952 58.200 0.012 0.000 1.330 414 S CB 0.158 63.458 63.200 0.167 0.000 1.393 414 S HN 0.289 nan 8.310 nan 0.000 0.855 415 N N 0.594 119.206 118.700 -0.146 0.000 2.238 415 N HA 0.340 5.087 4.740 0.012 0.000 0.235 415 N C -1.273 174.112 175.510 -0.208 0.000 1.209 415 N CA -0.078 52.846 53.050 -0.210 0.000 0.879 415 N CB 1.109 39.439 38.487 -0.261 0.000 1.136 415 N HN 0.285 nan 8.380 nan 0.000 0.517 416 Q N 1.533 121.242 119.800 -0.152 0.000 2.425 416 Q HA 0.442 4.789 4.340 0.012 0.000 0.254 416 Q C -0.760 175.127 176.000 -0.187 0.000 1.032 416 Q CA -0.675 55.014 55.803 -0.190 0.000 0.798 416 Q CB 1.933 30.666 28.738 -0.008 0.000 1.210 416 Q HN 0.110 nan 8.270 nan 0.000 0.491 417 V N -1.223 118.540 119.914 -0.252 0.000 3.141 417 V HA 1.057 5.184 4.120 0.012 0.000 0.312 417 V C -1.070 174.832 176.094 -0.320 0.000 1.157 417 V CA -0.862 61.216 62.300 -0.369 0.000 1.041 417 V CB 1.968 33.538 31.823 -0.423 0.000 1.071 417 V HN 0.715 nan 8.190 nan 0.000 0.441 418 A N 1.671 124.195 122.820 -0.495 0.000 2.608 418 A HA 1.001 5.328 4.320 0.012 0.000 0.292 418 A C -1.245 176.093 177.584 -0.411 0.000 1.066 418 A CA -0.161 51.567 52.037 -0.516 0.000 0.676 418 A CB 1.669 20.314 19.000 -0.593 0.000 1.277 418 A HN 2.442 nan 8.150 nan 0.000 0.413 419 F N -1.240 118.317 119.950 -0.655 0.000 2.741 419 F HA 0.835 5.364 4.527 0.003 0.000 0.311 419 F C -0.085 175.461 175.800 -0.424 0.000 1.149 419 F CA -0.337 57.420 58.000 -0.405 0.000 0.930 419 F CB 0.784 39.600 39.000 -0.306 0.000 1.312 419 F HN 1.152 nan 8.300 nan 0.000 0.450 420 G N 0.633 109.528 108.800 0.159 0.000 2.600 420 G HA2 0.676 4.643 3.960 0.012 0.000 0.303 420 G HA3 0.676 4.643 3.960 0.012 0.000 0.303 420 G C -1.527 173.516 174.900 0.239 0.000 1.253 420 G CA -1.287 43.976 45.100 0.272 0.000 0.974 420 G HN 0.588 nan 8.290 nan 0.000 0.483 421 R N 0.467 121.094 120.500 0.211 0.000 2.363 421 R HA 0.484 4.831 4.340 0.012 0.000 0.297 421 R C 0.896 177.254 176.300 0.097 0.000 1.208 421 R CA 0.031 56.234 56.100 0.172 0.000 1.121 421 R CB 0.326 30.729 30.300 0.171 0.000 1.124 421 R HN 1.256 nan 8.270 nan 0.000 0.561 422 G N 3.473 112.330 108.800 0.095 0.000 2.614 422 G HA2 -0.422 3.545 3.960 0.012 0.000 0.303 422 G HA3 -0.422 3.545 3.960 0.012 0.000 0.303 422 G C 0.302 175.236 174.900 0.056 0.000 1.270 422 G CA 0.596 45.736 45.100 0.067 0.000 0.988 422 G HN 0.663 nan 8.290 nan 0.000 0.551 423 N N 0.763 119.485 118.700 0.037 0.000 2.328 423 N HA 0.176 4.923 4.740 0.012 0.000 0.247 423 N C 1.263 176.787 175.510 0.023 0.000 1.165 423 N CA 0.100 53.167 53.050 0.028 0.000 0.873 423 N CB 0.444 38.949 38.487 0.029 0.000 1.125 423 N HN 0.696 nan 8.380 nan 0.000 0.513 424 R N -0.897 119.606 120.500 0.005 0.000 2.373 424 R HA 0.319 4.666 4.340 0.012 0.000 0.221 424 R C 0.257 176.509 176.300 -0.080 0.000 0.893 424 R CA 0.290 56.377 56.100 -0.023 0.000 1.049 424 R CB 1.252 31.519 30.300 -0.055 0.000 1.119 424 R HN 0.231 nan 8.270 nan 0.000 0.535 425 G N 0.638 109.398 108.800 -0.066 0.000 2.703 425 G HA2 0.507 4.474 3.960 0.012 0.000 0.294 425 G HA3 0.507 4.474 3.960 0.012 0.000 0.294 425 G C -2.107 172.912 174.900 0.198 0.000 1.451 425 G CA -0.404 44.645 45.100 -0.085 0.000 0.869 425 G HN 0.005 nan 8.290 nan 0.000 0.516 426 F N 0.650 120.648 119.950 0.080 0.000 2.608 426 F HA 0.809 5.341 4.527 0.009 0.000 0.309 426 F C -1.136 174.584 175.800 -0.133 0.000 1.103 426 F CA -1.056 56.908 58.000 -0.060 0.000 0.954 426 F CB 2.084 41.010 39.000 -0.123 0.000 1.267 426 F HN 0.527 nan 8.300 nan 0.000 0.444 427 I N 5.330 125.285 120.570 -1.026 0.000 2.686 427 I HA 0.748 4.925 4.170 0.012 0.000 0.295 427 I C -1.833 173.545 176.117 -1.231 0.000 1.114 427 I CA -0.753 59.957 61.300 -0.984 0.000 1.038 427 I CB 2.014 39.420 38.000 -0.991 0.000 1.238 427 I HN 0.373 nan 8.210 nan 0.000 0.420 428 V N 6.785 126.076 119.914 -1.039 0.000 2.638 428 V HA 0.543 4.670 4.120 0.012 0.000 0.306 428 V C -1.043 174.587 176.094 -0.772 0.000 1.052 428 V CA -0.501 61.271 62.300 -0.879 0.000 0.885 428 V CB 1.735 33.031 31.823 -0.877 0.000 0.999 428 V HN 0.479 nan 8.190 nan 0.000 0.424 429 F N 2.337 122.040 119.950 -0.411 0.000 2.546 429 F HA 0.622 5.153 4.527 0.007 0.000 0.320 429 F C 0.143 175.720 175.800 -0.372 0.000 1.076 429 F CA -0.785 57.053 58.000 -0.270 0.000 0.928 429 F CB 1.954 40.821 39.000 -0.222 0.000 1.189 429 F HN 0.475 nan 8.300 nan 0.000 0.465 430 N N 1.582 120.238 118.700 -0.072 0.000 2.617 430 N HA 0.196 4.943 4.740 0.012 0.000 0.263 430 N C -1.099 174.337 175.510 -0.124 0.000 1.074 430 N CA -0.286 52.671 53.050 -0.154 0.000 0.841 430 N CB 0.504 38.933 38.487 -0.097 0.000 1.221 430 N HN 0.575 nan 8.380 nan 0.000 0.529 431 N N 1.875 120.464 118.700 -0.184 0.000 2.328 431 N HA 0.194 4.941 4.740 0.012 0.000 0.247 431 N C -1.112 174.233 175.510 -0.274 0.000 1.165 431 N CA -0.216 52.721 53.050 -0.188 0.000 0.873 431 N CB 0.307 38.681 38.487 -0.188 0.000 1.125 431 N HN 0.480 nan 8.380 nan 0.000 0.513 432 D N -0.700 119.444 120.400 -0.425 0.000 2.387 432 D HA 0.170 4.817 4.640 0.012 0.000 0.255 432 D C -0.087 175.885 176.300 -0.548 0.000 1.081 432 D CA -0.203 53.355 54.000 -0.737 0.000 0.994 432 D CB 0.987 40.846 40.800 -1.568 0.000 1.127 432 D HN 0.100 nan 8.370 nan 0.000 0.513 433 D N 0.591 120.729 120.400 -0.436 0.000 2.352 433 D HA 0.121 4.768 4.640 0.012 0.000 0.236 433 D C -0.135 176.281 176.300 0.192 0.000 1.148 433 D CA 0.026 54.010 54.000 -0.026 0.000 0.844 433 D CB -0.048 40.834 40.800 0.137 0.000 0.933 433 D HN 0.307 nan 8.370 nan 0.000 0.507 434 W N -1.057 120.281 121.300 0.063 0.000 3.118 434 W HA 0.518 5.186 4.660 0.013 0.000 0.328 434 W C -0.419 176.159 176.519 0.098 0.000 1.239 434 W CA -1.050 56.337 57.345 0.070 0.000 1.176 434 W CB 0.043 29.542 29.460 0.064 0.000 1.433 434 W HN -0.419 nan 8.180 nan 0.000 0.562 435 S N 1.503 117.396 115.700 0.321 0.000 2.576 435 S HA 0.279 4.756 4.470 0.012 0.000 0.272 435 S C -1.083 173.708 174.600 0.317 0.000 1.352 435 S CA -0.114 58.229 58.200 0.238 0.000 1.021 435 S CB 0.211 63.522 63.200 0.184 0.000 0.887 435 S HN 0.454 nan 8.310 nan 0.000 0.542 436 F N 2.018 122.028 119.950 0.099 0.000 2.460 436 F HA 0.536 5.071 4.527 0.013 0.000 0.341 436 F C -0.221 175.616 175.800 0.062 0.000 1.130 436 F CA -0.298 57.758 58.000 0.095 0.000 0.962 436 F CB 1.203 40.224 39.000 0.034 0.000 1.171 436 F HN 0.424 nan 8.300 nan 0.000 0.436 437 S N 7.712 123.050 115.700 -0.602 0.000 2.779 437 S HA 0.810 5.287 4.470 0.012 0.000 0.293 437 S C -1.885 172.312 174.600 -0.670 0.000 1.150 437 S CA -0.455 57.450 58.200 -0.492 0.000 1.057 437 S CB 0.747 63.902 63.200 -0.076 0.000 1.021 437 S HN 0.815 nan 8.310 nan 0.000 0.485 438 L N 3.722 124.391 121.223 -0.923 0.000 2.653 438 L HA 0.573 4.920 4.340 0.012 0.000 0.257 438 L C -0.814 175.839 176.870 -0.363 0.000 0.969 438 L CA -0.013 54.494 54.840 -0.555 0.000 0.869 438 L CB 2.034 43.697 42.059 -0.659 0.000 1.439 438 L HN 0.522 nan 8.230 nan 0.000 0.414 439 T N 4.242 118.775 114.554 -0.036 0.000 2.749 439 T HA 0.635 4.992 4.350 0.012 0.000 0.295 439 T C -0.620 174.095 174.700 0.024 0.000 0.936 439 T CA -0.101 62.049 62.100 0.084 0.000 1.060 439 T CB 0.294 69.246 68.868 0.141 0.000 0.904 439 T HN 0.264 nan 8.240 nan 0.000 0.500 440 L N 3.210 124.493 121.223 0.100 0.000 2.330 440 L HA 0.519 4.866 4.340 0.012 0.000 0.271 440 L C 0.118 176.949 176.870 -0.064 0.000 1.013 440 L CA -0.977 53.878 54.840 0.024 0.000 0.816 440 L CB 1.655 43.773 42.059 0.097 0.000 1.287 440 L HN 0.510 nan 8.230 nan 0.000 0.435 441 Q N 0.144 119.883 119.800 -0.100 0.000 2.307 441 Q HA 0.232 4.579 4.340 0.012 0.000 0.259 441 Q C 0.727 176.457 176.000 -0.450 0.000 0.998 441 Q CA 0.466 56.174 55.803 -0.159 0.000 0.923 441 Q CB 0.978 29.691 28.738 -0.042 0.000 1.196 441 Q HN 0.752 nan 8.270 nan 0.000 0.416 442 T N 0.442 114.626 114.554 -0.616 0.000 3.051 442 T HA 0.225 4.582 4.350 0.012 0.000 0.255 442 T C 1.321 175.751 174.700 -0.449 0.000 1.085 442 T CA 0.485 61.926 62.100 -1.098 0.000 1.109 442 T CB -0.158 68.214 68.868 -0.827 0.000 0.921 442 T HN 1.026 nan 8.240 nan 0.000 0.488 443 G N 1.321 109.990 108.800 -0.219 0.000 2.168 443 G HA2 -0.219 3.748 3.960 0.012 0.000 0.263 443 G HA3 -0.219 3.748 3.960 0.012 0.000 0.263 443 G C -0.040 174.826 174.900 -0.058 0.000 0.977 443 G CA 0.546 45.599 45.100 -0.078 0.000 0.659 443 G HN 0.652 nan 8.290 nan 0.000 0.533 444 L N 0.382 121.540 121.223 -0.108 0.000 2.375 444 L HA 0.513 4.860 4.340 0.012 0.000 0.268 444 L C -1.806 175.077 176.870 0.022 0.000 1.058 444 L CA -2.405 52.398 54.840 -0.061 0.000 0.803 444 L CB 1.177 43.104 42.059 -0.220 0.000 1.212 444 L HN -0.145 nan 8.230 nan 0.000 0.451 445 P HA 0.089 nan 4.420 nan 0.000 0.272 445 P C -0.714 176.689 177.300 0.171 0.000 1.223 445 P CA -0.300 62.869 63.100 0.116 0.000 0.784 445 P CB 0.622 32.389 31.700 0.112 0.000 0.923 446 A N 2.049 124.930 122.820 0.102 0.000 2.520 446 A HA 0.512 4.839 4.320 0.012 0.000 0.235 446 A C 0.803 178.450 177.584 0.105 0.000 1.065 446 A CA 1.185 53.284 52.037 0.104 0.000 0.764 446 A CB -0.936 18.095 19.000 0.051 0.000 1.002 446 A HN 0.781 nan 8.150 nan 0.000 0.502 447 G N -0.427 108.444 108.800 0.118 0.000 2.368 447 G HA2 0.430 4.397 3.960 0.012 0.000 0.302 447 G HA3 0.430 4.397 3.960 0.012 0.000 0.302 447 G C -0.716 174.198 174.900 0.022 0.000 1.329 447 G CA -0.242 44.854 45.100 -0.007 0.000 0.935 447 G HN 1.026 nan 8.290 nan 0.000 0.590 448 T N 0.976 115.461 114.554 -0.116 0.000 2.767 448 T HA 0.644 5.001 4.350 0.012 0.000 0.284 448 T C -1.095 173.435 174.700 -0.283 0.000 0.973 448 T CA 0.170 62.215 62.100 -0.091 0.000 0.996 448 T CB 0.702 69.568 68.868 -0.004 0.000 0.927 448 T HN 0.393 nan 8.240 nan 0.000 0.456 449 Y N 0.457 120.630 120.300 -0.211 0.000 2.468 449 Y HA 0.447 5.002 4.550 0.010 0.000 0.342 449 Y C 0.389 176.164 175.900 -0.209 0.000 1.021 449 Y CA -1.206 56.786 58.100 -0.180 0.000 1.079 449 Y CB 1.075 39.451 38.460 -0.139 0.000 1.226 449 Y HN 0.579 nan 8.280 nan 0.000 0.460 450 c N 2.016 120.601 118.600 -0.024 0.000 2.452 450 c HA 0.213 4.790 4.570 0.012 0.000 0.379 450 c C 0.259 174.316 174.090 -0.056 0.000 1.275 450 c CA -0.681 55.607 56.329 -0.068 0.000 2.056 450 c CB -0.240 42.227 42.510 -0.072 0.000 2.506 450 c HN 0.782 nan 8.230 nan 0.000 0.560 451 D N 1.472 121.832 120.400 -0.066 0.000 2.343 451 D HA 0.192 4.839 4.640 0.012 0.000 0.255 451 D C 0.893 177.150 176.300 -0.072 0.000 1.187 451 D CA -0.347 53.614 54.000 -0.065 0.000 0.875 451 D CB 1.019 41.771 40.800 -0.080 0.000 1.136 451 D HN 0.428 nan 8.370 nan 0.000 0.469 452 V N 2.470 122.351 119.914 -0.054 0.000 3.623 452 V HA 0.067 4.194 4.120 0.012 0.000 0.271 452 V C 1.292 177.351 176.094 -0.058 0.000 1.248 452 V CA 0.173 62.465 62.300 -0.013 0.000 1.156 452 V CB -0.660 31.224 31.823 0.102 0.000 0.870 452 V HN 0.510 nan 8.190 nan 0.000 0.453 453 I N 2.012 122.474 120.570 -0.181 0.000 2.512 453 I HA 0.010 4.187 4.170 0.012 0.000 0.247 453 I C 2.713 178.713 176.117 -0.195 0.000 1.094 453 I CA 1.878 62.999 61.300 -0.299 0.000 1.427 453 I CB -1.059 36.494 38.000 -0.746 0.000 1.149 453 I HN 0.567 nan 8.210 nan 0.000 0.438 454 S N -0.126 115.469 115.700 -0.175 0.000 2.496 454 S HA 0.255 4.732 4.470 0.012 0.000 0.224 454 S C 1.072 175.635 174.600 -0.062 0.000 0.996 454 S CA 0.457 58.592 58.200 -0.108 0.000 0.927 454 S CB -0.074 63.067 63.200 -0.098 0.000 0.774 454 S HN 0.436 nan 8.310 nan 0.000 0.524 455 G N -0.266 108.502 108.800 -0.054 0.000 2.772 455 G HA2 0.569 4.536 3.960 0.012 0.000 0.284 455 G HA3 0.569 4.536 3.960 0.012 0.000 0.284 455 G C -2.179 172.716 174.900 -0.008 0.000 1.217 455 G CA -0.579 44.505 45.100 -0.026 0.000 0.831 455 G HN 0.211 nan 8.290 nan 0.000 0.523 456 D N -0.509 119.890 120.400 -0.003 0.000 2.583 456 D HA 0.321 4.968 4.640 0.012 0.000 0.248 456 D C -1.091 175.206 176.300 -0.005 0.000 1.209 456 D CA -0.551 53.456 54.000 0.011 0.000 0.848 456 D CB 2.883 43.700 40.800 0.028 0.000 1.431 456 D HN 0.400 nan 8.370 nan 0.000 0.436 457 K N 1.662 122.060 120.400 -0.003 0.000 2.253 457 K HA 0.547 4.874 4.320 0.012 0.000 0.277 457 K C -1.053 175.545 176.600 -0.004 0.000 1.053 457 K CA -0.255 56.021 56.287 -0.017 0.000 0.892 457 K CB 0.437 32.919 32.500 -0.029 0.000 1.102 457 K HN 0.372 nan 8.250 nan 0.000 0.469 458 I N 3.813 124.378 120.570 -0.007 0.000 2.569 458 I HA 0.145 4.322 4.170 0.012 0.000 0.290 458 I C -0.412 175.701 176.117 -0.005 0.000 1.088 458 I CA -1.059 60.240 61.300 -0.001 0.000 1.047 458 I CB 1.940 39.943 38.000 0.006 0.000 1.237 458 I HN 0.782 nan 8.210 nan 0.000 0.421 459 N N 4.523 123.221 118.700 -0.004 0.000 2.716 459 N HA -0.206 4.541 4.740 0.012 0.000 0.250 459 N C 0.867 176.370 175.510 -0.012 0.000 1.033 459 N CA 1.401 54.447 53.050 -0.006 0.000 0.727 459 N CB -0.821 37.664 38.487 -0.003 0.000 0.950 459 N HN 1.212 nan 8.380 nan 0.000 0.541 460 G N -1.401 107.388 108.800 -0.018 0.000 2.143 460 G HA2 -0.311 3.656 3.960 0.012 0.000 0.248 460 G HA3 -0.311 3.656 3.960 0.012 0.000 0.248 460 G C -0.037 174.846 174.900 -0.028 0.000 0.991 460 G CA 0.468 45.552 45.100 -0.026 0.000 0.689 460 G HN 0.600 nan 8.290 nan 0.000 0.522 461 N N -1.583 117.102 118.700 -0.025 0.000 2.853 461 N HA 0.538 5.285 4.740 0.012 0.000 0.258 461 N C -0.726 174.767 175.510 -0.028 0.000 1.444 461 N CA 0.078 53.113 53.050 -0.025 0.000 0.837 461 N CB 1.649 40.127 38.487 -0.015 0.000 1.489 461 N HN 0.146 nan 8.380 nan 0.000 0.529 462 c N 0.312 118.893 118.600 -0.031 0.000 2.376 462 c HA 0.450 5.027 4.570 0.012 0.000 0.335 462 c C 1.927 176.003 174.090 -0.023 0.000 1.229 462 c CA -0.475 55.833 56.329 -0.035 0.000 1.867 462 c CB 0.718 43.196 42.510 -0.054 0.000 2.319 462 c HN 0.851 nan 8.230 nan 0.000 0.515 463 T N -1.040 113.503 114.554 -0.020 0.000 3.060 463 T HA 0.337 4.694 4.350 0.012 0.000 0.249 463 T C 0.784 175.473 174.700 -0.018 0.000 1.079 463 T CA 0.632 62.724 62.100 -0.013 0.000 1.013 463 T CB 0.168 69.033 68.868 -0.006 0.000 0.975 463 T HN 0.879 nan 8.240 nan 0.000 0.518 464 G N 0.851 109.634 108.800 -0.029 0.000 3.259 464 G HA2 0.654 4.621 3.960 0.012 0.000 0.178 464 G HA3 0.654 4.621 3.960 0.012 0.000 0.178 464 G C -0.697 174.176 174.900 -0.045 0.000 1.129 464 G CA -1.246 43.832 45.100 -0.036 0.000 0.816 464 G HN 0.392 nan 8.290 nan 0.000 0.634 465 I N 0.960 121.497 120.570 -0.055 0.000 2.813 465 I HA 0.134 4.311 4.170 0.012 0.000 0.287 465 I C 0.019 176.073 176.117 -0.105 0.000 1.196 465 I CA 0.677 61.939 61.300 -0.065 0.000 1.421 465 I CB 0.631 38.596 38.000 -0.058 0.000 1.365 465 I HN 0.190 nan 8.210 nan 0.000 0.591 466 K N 6.292 126.595 120.400 -0.161 0.000 2.324 466 K HA 0.609 4.936 4.320 0.012 0.000 0.253 466 K C -1.194 175.097 176.600 -0.515 0.000 0.932 466 K CA -0.773 55.324 56.287 -0.316 0.000 0.799 466 K CB 2.350 34.645 32.500 -0.342 0.000 1.154 466 K HN 0.309 nan 8.250 nan 0.000 0.425 467 I N 3.158 123.417 120.570 -0.518 0.000 2.433 467 I HA 0.266 4.443 4.170 0.012 0.000 0.292 467 I C -0.857 174.933 176.117 -0.545 0.000 1.001 467 I CA -0.892 60.092 61.300 -0.526 0.000 1.119 467 I CB 1.038 38.820 38.000 -0.363 0.000 1.289 467 I HN 0.543 nan 8.210 nan 0.000 0.438 468 Y N 4.961 125.198 120.300 -0.105 0.000 2.369 468 Y HA 0.423 4.980 4.550 0.013 0.000 0.337 468 Y C 0.299 176.169 175.900 -0.049 0.000 0.961 468 Y CA -0.872 57.206 58.100 -0.038 0.000 1.186 468 Y CB 1.321 39.749 38.460 -0.052 0.000 1.139 468 Y HN 0.180 nan 8.280 nan 0.000 0.494 469 V N 3.929 123.930 119.914 0.145 0.000 2.465 469 V HA 0.345 4.472 4.120 0.012 0.000 0.279 469 V C 0.353 176.497 176.094 0.084 0.000 1.045 469 V CA -0.670 61.675 62.300 0.075 0.000 0.938 469 V CB 1.160 33.041 31.823 0.096 0.000 0.986 469 V HN 0.898 nan 8.190 nan 0.000 0.467 470 S N 2.598 118.320 115.700 0.036 0.000 2.671 470 S HA 0.243 4.720 4.470 0.012 0.000 0.272 470 S C 0.735 175.348 174.600 0.021 0.000 1.174 470 S CA -0.538 57.677 58.200 0.026 0.000 1.004 470 S CB 0.847 64.052 63.200 0.008 0.000 1.077 470 S HN 0.653 nan 8.310 nan 0.000 0.553 471 D N 1.050 121.458 120.400 0.013 0.000 2.263 471 D HA -0.065 4.582 4.640 0.012 0.000 0.208 471 D C 0.902 177.206 176.300 0.007 0.000 0.971 471 D CA 1.484 55.490 54.000 0.011 0.000 0.867 471 D CB -0.495 40.308 40.800 0.006 0.000 0.929 471 D HN 0.831 nan 8.370 nan 0.000 0.492 472 D N -1.432 118.969 120.400 0.002 0.000 2.328 472 D HA 0.202 4.849 4.640 0.012 0.000 0.221 472 D C 1.510 177.802 176.300 -0.013 0.000 1.072 472 D CA 0.506 54.505 54.000 -0.002 0.000 0.850 472 D CB 0.039 40.839 40.800 -0.001 0.000 0.922 472 D HN 0.133 nan 8.370 nan 0.000 0.516 473 G N 0.057 108.847 108.800 -0.017 0.000 2.179 473 G HA2 -0.340 3.627 3.960 0.012 0.000 0.260 473 G HA3 -0.340 3.627 3.960 0.012 0.000 0.260 473 G C 0.234 175.084 174.900 -0.085 0.000 0.977 473 G CA 0.210 45.281 45.100 -0.048 0.000 0.641 473 G HN 0.457 nan 8.290 nan 0.000 0.533 474 K N 0.608 120.976 120.400 -0.052 0.000 2.237 474 K HA 0.666 4.993 4.320 0.012 0.000 0.270 474 K C 0.220 176.793 176.600 -0.045 0.000 1.015 474 K CA 0.410 56.667 56.287 -0.051 0.000 0.949 474 K CB 1.413 33.903 32.500 -0.016 0.000 0.976 474 K HN 0.804 nan 8.250 nan 0.000 0.472 475 A N 1.786 124.583 122.820 -0.039 0.000 2.547 475 A HA 0.293 4.620 4.320 0.012 0.000 0.297 475 A C -1.812 175.705 177.584 -0.111 0.000 1.056 475 A CA -0.725 51.244 52.037 -0.113 0.000 0.688 475 A CB 0.973 19.812 19.000 -0.268 0.000 1.282 475 A HN 0.827 nan 8.150 nan 0.000 0.400 476 H N 0.474 119.390 119.070 -0.256 0.000 2.527 476 H HA 0.688 5.252 4.556 0.012 0.000 0.321 476 H C -1.474 173.640 175.328 -0.356 0.000 1.087 476 H CA 0.138 56.084 56.048 -0.170 0.000 1.337 476 H CB 0.374 30.078 29.762 -0.097 0.000 1.440 476 H HN 0.425 nan 8.280 nan 0.000 0.490 477 F N 2.069 121.762 119.950 -0.429 0.000 2.532 477 F HA 0.399 4.933 4.527 0.012 0.000 0.321 477 F C -0.114 175.534 175.800 -0.254 0.000 1.089 477 F CA -0.696 57.210 58.000 -0.156 0.000 0.926 477 F CB 2.201 41.265 39.000 0.106 0.000 1.168 477 F HN 0.419 nan 8.300 nan 0.000 0.459 478 S N 4.121 119.898 115.700 0.129 0.000 2.733 478 S HA 0.753 5.230 4.470 0.012 0.000 0.294 478 S C -1.209 173.499 174.600 0.181 0.000 1.149 478 S CA -0.370 57.894 58.200 0.107 0.000 1.034 478 S CB 0.245 63.504 63.200 0.097 0.000 1.015 478 S HN 0.515 nan 8.310 nan 0.000 0.486 479 I N 3.507 124.227 120.570 0.250 0.000 2.468 479 I HA 0.342 4.519 4.170 0.012 0.000 0.285 479 I C 0.206 176.417 176.117 0.156 0.000 1.039 479 I CA -0.630 60.780 61.300 0.183 0.000 1.074 479 I CB 2.064 40.164 38.000 0.166 0.000 1.228 479 I HN 0.559 nan 8.210 nan 0.000 0.436 480 S N 4.549 120.311 115.700 0.104 0.000 2.580 480 S HA 0.112 4.589 4.470 0.012 0.000 0.274 480 S C 1.341 175.982 174.600 0.068 0.000 1.329 480 S CA -0.600 57.654 58.200 0.091 0.000 1.036 480 S CB 0.622 63.865 63.200 0.072 0.000 0.919 480 S HN 0.764 nan 8.310 nan 0.000 0.515 481 N N 2.874 121.609 118.700 0.058 0.000 2.550 481 N HA -0.046 4.701 4.740 0.012 0.000 0.186 481 N C 0.583 176.111 175.510 0.030 0.000 1.110 481 N CA 0.429 53.491 53.050 0.019 0.000 0.912 481 N CB -0.167 38.320 38.487 -0.000 0.000 0.968 481 N HN 0.387 nan 8.380 nan 0.000 0.448 482 S N -0.311 115.416 115.700 0.044 0.000 2.554 482 S HA 0.363 4.840 4.470 0.012 0.000 0.226 482 S C 0.773 175.396 174.600 0.038 0.000 0.980 482 S CA -0.482 57.742 58.200 0.041 0.000 0.939 482 S CB 0.304 63.530 63.200 0.043 0.000 0.832 482 S HN 0.604 nan 8.310 nan 0.000 0.486 483 A N 1.616 124.460 122.820 0.041 0.000 2.466 483 A HA 0.198 4.525 4.320 0.012 0.000 0.238 483 A C 1.329 178.934 177.584 0.035 0.000 1.074 483 A CA -0.203 51.854 52.037 0.034 0.000 0.774 483 A CB 0.142 19.163 19.000 0.034 0.000 1.015 483 A HN 0.430 nan 8.150 nan 0.000 0.498 484 E N 0.353 120.567 120.200 0.022 0.000 2.070 484 E HA -0.182 4.175 4.350 0.012 0.000 0.197 484 E C -0.507 176.122 176.600 0.048 0.000 1.004 484 E CA 1.497 57.911 56.400 0.022 0.000 0.805 484 E CB 0.084 29.784 29.700 0.000 0.000 0.744 484 E HN 0.700 nan 8.360 nan 0.000 0.451 485 D N 0.322 120.745 120.400 0.038 0.000 2.440 485 D HA 0.124 4.771 4.640 0.012 0.000 0.252 485 D C -2.243 174.114 176.300 0.095 0.000 1.180 485 D CA -1.427 52.629 54.000 0.094 0.000 0.894 485 D CB 1.669 42.450 40.800 -0.031 0.000 1.111 485 D HN 0.156 nan 8.370 nan 0.000 0.544 486 P HA 0.029 nan 4.420 nan 0.000 0.286 486 P C -0.660 176.763 177.300 0.205 0.000 1.577 486 P CA -0.003 63.183 63.100 0.145 0.000 0.805 486 P CB -0.796 30.964 31.700 0.099 0.000 1.706 487 F N -1.552 118.313 119.950 -0.141 0.000 2.641 487 F HA 0.652 5.184 4.527 0.008 0.000 0.308 487 F C -1.570 174.047 175.800 -0.305 0.000 1.105 487 F CA -2.296 55.504 58.000 -0.335 0.000 0.964 487 F CB 0.711 39.381 39.000 -0.550 0.000 1.294 487 F HN -0.324 nan 8.300 nan 0.000 0.442 488 I N 2.410 122.731 120.570 -0.415 0.000 2.608 488 I HA 0.817 4.994 4.170 0.012 0.000 0.295 488 I C -0.754 175.150 176.117 -0.355 0.000 1.049 488 I CA -1.205 59.887 61.300 -0.346 0.000 1.063 488 I CB 2.108 40.075 38.000 -0.055 0.000 1.248 488 I HN 1.014 nan 8.210 nan 0.000 0.424 489 A N 7.325 129.992 122.820 -0.255 0.000 2.381 489 A HA 0.884 5.211 4.320 0.012 0.000 0.299 489 A C -0.888 176.740 177.584 0.074 0.000 1.049 489 A CA -0.473 51.481 52.037 -0.138 0.000 0.715 489 A CB 1.282 20.134 19.000 -0.246 0.000 1.222 489 A HN 0.721 nan 8.150 nan 0.000 0.428 490 I N 0.099 120.782 120.570 0.189 0.000 2.828 490 I HA 0.962 5.139 4.170 0.012 0.000 0.302 490 I C -0.673 175.525 176.117 0.135 0.000 1.101 490 I CA -0.946 60.407 61.300 0.088 0.000 1.031 490 I CB 2.447 40.439 38.000 -0.014 0.000 1.231 490 I HN 0.943 nan 8.210 nan 0.000 0.427 491 H N 2.548 121.675 119.070 0.095 0.000 2.990 491 H HA 0.708 5.277 4.556 0.021 0.000 0.336 491 H C 0.353 175.755 175.328 0.124 0.000 1.306 491 H CA -0.393 55.625 56.048 -0.050 0.000 1.118 491 H CB 1.143 30.706 29.762 -0.332 0.000 1.856 491 H HN 0.680 nan 8.280 nan 0.000 0.538 492 A N 0.182 123.157 122.820 0.258 0.000 1.997 492 A HA -0.220 4.107 4.320 0.012 0.000 0.221 492 A C 1.511 179.211 177.584 0.193 0.000 1.172 492 A CA 2.081 54.255 52.037 0.229 0.000 0.645 492 A CB -0.639 18.428 19.000 0.112 0.000 0.813 492 A HN 0.710 nan 8.150 nan 0.000 0.454 493 E N -0.356 120.058 120.200 0.356 0.000 2.479 493 E HA 0.007 4.364 4.350 0.012 0.000 0.193 493 E C 1.559 178.195 176.600 0.062 0.000 1.049 493 E CA 0.851 57.384 56.400 0.222 0.000 0.870 493 E CB 0.009 29.867 29.700 0.265 0.000 0.944 493 E HN 0.743 nan 8.360 nan 0.000 0.492 494 S N -0.292 115.295 115.700 -0.188 0.000 2.554 494 S HA 0.143 4.620 4.470 0.012 0.000 0.226 494 S C 0.758 175.272 174.600 -0.143 0.000 0.980 494 S CA -0.430 57.630 58.200 -0.232 0.000 0.939 494 S CB 0.228 63.150 63.200 -0.464 0.000 0.832 494 S HN -0.045 nan 8.310 nan 0.000 0.486 495 K N 1.690 121.976 120.400 -0.189 0.000 2.298 495 K HA 0.375 4.702 4.320 0.012 0.000 0.280 495 K C -0.193 176.220 176.600 -0.312 0.000 1.032 495 K CA -0.548 55.428 56.287 -0.519 0.000 0.958 495 K CB 0.482 32.541 32.500 -0.734 0.000 0.978 495 K HN 0.305 nan 8.250 nan 0.000 0.472 496 L N 0.000 121.038 121.223 -0.308 0.000 2.949 496 L HA 0.000 4.347 4.340 0.012 0.000 0.249 496 L CA 0.000 54.735 54.840 -0.175 0.000 0.813 496 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502