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 1b2y_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 0.000 175.940 175.900 0.066 0.000 1.272 2 Y CA 0.000 58.198 58.100 0.163 0.000 1.940 2 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 3 S N 4.691 120.440 115.700 0.082 0.000 2.523 3 S HA 0.238 4.708 4.470 0.000 0.000 0.275 3 S C -1.372 172.929 174.600 -0.497 0.000 1.281 3 S CA -1.341 56.749 58.200 -0.183 0.000 1.050 3 S CB 1.034 64.190 63.200 -0.073 0.000 0.937 3 S HN 0.080 nan 8.310 nan 0.000 0.492 4 P HA -0.048 nan 4.420 nan 0.000 0.226 4 P C -0.219 176.890 177.300 -0.319 0.000 1.153 4 P CA 0.608 62.858 63.100 -1.416 0.000 0.777 4 P CB -0.214 30.421 31.700 -1.775 0.000 0.794 5 N N -0.820 117.785 118.700 -0.158 0.000 2.782 5 N HA -0.088 4.652 4.740 0.000 0.000 0.251 5 N C 0.138 175.739 175.510 0.152 0.000 1.101 5 N CA 1.406 54.498 53.050 0.070 0.000 0.764 5 N CB -2.410 36.146 38.487 0.115 0.000 1.122 5 N HN 0.397 nan 8.380 nan 0.000 0.561 6 T N -2.286 112.310 114.554 0.070 0.000 2.788 6 T HA 0.278 4.628 4.350 0.000 0.000 0.287 6 T C 0.638 175.376 174.700 0.063 0.000 1.007 6 T CA -0.479 61.684 62.100 0.105 0.000 1.005 6 T CB 1.666 70.609 68.868 0.125 0.000 1.012 6 T HN 0.068 nan 8.240 nan 0.000 0.530 7 Q N 0.718 120.543 119.800 0.041 0.000 2.421 7 Q HA 0.094 4.434 4.340 0.000 0.000 0.255 7 Q C 0.129 176.138 176.000 0.015 0.000 1.013 7 Q CA -0.347 55.464 55.803 0.014 0.000 0.895 7 Q CB 0.503 29.238 28.738 -0.004 0.000 1.271 7 Q HN 0.637 nan 8.270 nan 0.000 0.460 8 Q N 0.186 119.990 119.800 0.007 0.000 2.263 8 Q HA 0.136 4.476 4.340 0.000 0.000 0.289 8 Q C 0.480 176.477 176.000 -0.006 0.000 1.061 8 Q CA 1.632 57.436 55.803 0.002 0.000 0.927 8 Q CB -0.003 28.734 28.738 -0.001 0.000 1.154 8 Q HN 0.830 nan 8.270 nan 0.000 0.378 9 G N 3.873 112.667 108.800 -0.010 0.000 2.141 9 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 9 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 9 G C -0.284 174.596 174.900 -0.034 0.000 0.982 9 G CA 0.053 45.136 45.100 -0.027 0.000 0.662 9 G HN 0.563 nan 8.290 nan 0.000 0.527 10 R N 0.278 120.771 120.500 -0.011 0.000 2.388 10 R HA 0.524 4.864 4.340 0.000 0.000 0.314 10 R C 1.115 177.421 176.300 0.010 0.000 0.959 10 R CA 0.155 56.247 56.100 -0.013 0.000 0.851 10 R CB 1.084 31.398 30.300 0.023 0.000 1.168 10 R HN 0.304 nan 8.270 nan 0.000 0.472 11 T N -2.584 111.925 114.554 -0.075 0.000 3.054 11 T HA 0.215 4.565 4.350 0.000 0.000 0.255 11 T C 0.579 174.986 174.700 -0.488 0.000 1.035 11 T CA -0.086 61.923 62.100 -0.152 0.000 0.941 11 T CB 0.453 69.225 68.868 -0.160 0.000 1.026 11 T HN 0.216 nan 8.240 nan 0.000 0.533 12 S N 1.037 116.534 115.700 -0.338 0.000 2.599 12 S HA 0.812 5.282 4.470 0.000 0.000 0.287 12 S C -0.863 173.690 174.600 -0.078 0.000 1.105 12 S CA -1.032 56.922 58.200 -0.409 0.000 0.899 12 S CB 1.706 64.729 63.200 -0.295 0.000 1.100 12 S HN 0.597 nan 8.310 nan 0.000 0.482 13 I N -0.896 119.658 120.570 -0.026 0.000 2.689 13 I HA 0.879 5.049 4.170 0.000 0.000 0.299 13 I C -1.183 175.011 176.117 0.129 0.000 1.059 13 I CA -1.126 60.260 61.300 0.144 0.000 1.055 13 I CB 1.843 39.934 38.000 0.152 0.000 1.243 13 I HN 0.331 nan 8.210 nan 0.000 0.425 14 V N 2.511 122.506 119.914 0.134 0.000 2.581 14 V HA 0.366 4.487 4.120 0.000 0.000 0.303 14 V C -0.443 175.673 176.094 0.036 0.000 1.041 14 V CA -0.566 61.758 62.300 0.040 0.000 0.907 14 V CB 1.098 32.799 31.823 -0.204 0.000 0.994 14 V HN 0.813 nan 8.190 nan 0.000 0.442 15 H N 4.792 123.819 119.070 -0.072 0.000 2.820 15 H HA 0.438 4.994 4.556 0.000 0.000 0.278 15 H C -0.432 174.817 175.328 -0.131 0.000 1.142 15 H CA -1.048 54.976 56.048 -0.039 0.000 1.346 15 H CB 0.504 30.271 29.762 0.008 0.000 1.438 15 H HN 0.626 nan 8.280 nan 0.000 0.473 16 L N 6.946 128.021 121.223 -0.247 0.000 2.466 16 L HA 0.097 4.437 4.340 0.000 0.000 0.248 16 L C 0.099 176.751 176.870 -0.363 0.000 1.240 16 L CA -0.652 53.752 54.840 -0.726 0.000 1.180 16 L CB -0.708 40.574 42.059 -1.296 0.000 1.413 16 L HN 0.458 nan 8.230 nan 0.000 0.406 17 F N 4.178 123.801 119.950 -0.545 0.000 2.569 17 F HA -0.080 4.447 4.527 0.000 0.000 0.395 17 F C 1.423 177.384 175.800 0.268 0.000 1.028 17 F CA 0.323 58.106 58.000 -0.362 0.000 1.158 17 F CB -0.068 38.648 39.000 -0.474 0.000 1.023 17 F HN 0.521 nan 8.300 nan 0.000 0.547 18 E N 2.226 122.355 120.200 -0.118 0.000 3.547 18 E HA -0.311 4.040 4.350 0.000 0.000 0.300 18 E C -0.422 176.266 176.600 0.148 0.000 0.857 18 E CA 1.044 57.393 56.400 -0.085 0.000 1.039 18 E CB -1.698 27.820 29.700 -0.303 0.000 1.524 18 E HN 0.623 nan 8.360 nan 0.000 0.457 19 W N 1.504 122.705 121.300 -0.164 0.000 2.150 19 W HA 0.203 4.863 4.660 0.000 0.000 0.341 19 W C 1.521 177.848 176.519 -0.321 0.000 1.276 19 W CA -0.007 57.134 57.345 -0.339 0.000 1.238 19 W CB 0.256 29.508 29.460 -0.347 0.000 1.128 19 W HN -0.100 nan 8.180 nan 0.000 0.581 20 R N 1.386 121.813 120.500 -0.123 0.000 2.582 20 R HA 0.086 4.426 4.340 0.000 0.000 0.271 20 R C 1.052 177.361 176.300 0.016 0.000 1.078 20 R CA -0.281 55.673 56.100 -0.244 0.000 1.127 20 R CB 0.502 30.686 30.300 -0.192 0.000 1.038 20 R HN 0.686 nan 8.270 nan 0.000 0.500 21 W N 0.562 121.901 121.300 0.065 0.000 2.358 21 W HA -0.203 4.457 4.660 0.000 0.000 0.303 21 W C 1.949 178.472 176.519 0.007 0.000 1.208 21 W CA 0.157 57.526 57.345 0.040 0.000 1.274 21 W CB -0.302 29.196 29.460 0.064 0.000 1.138 21 W HN 0.418 nan 8.180 nan 0.000 0.515 22 V N 1.155 121.201 119.914 0.220 0.000 2.490 22 V HA -0.262 3.858 4.120 0.000 0.000 0.250 22 V C 1.611 177.752 176.094 0.078 0.000 1.061 22 V CA 2.336 64.705 62.300 0.115 0.000 1.064 22 V CB -0.498 31.366 31.823 0.068 0.000 0.670 22 V HN 0.072 nan 8.190 nan 0.000 0.461 23 D N -0.281 120.159 120.400 0.066 0.000 2.194 23 D HA -0.008 4.632 4.640 0.000 0.000 0.204 23 D C 2.035 178.474 176.300 0.231 0.000 0.964 23 D CA 1.333 55.367 54.000 0.055 0.000 0.846 23 D CB 0.014 40.722 40.800 -0.154 0.000 0.962 23 D HN 0.498 nan 8.370 nan 0.000 0.490 24 I N 1.198 121.921 120.570 0.256 0.000 2.353 24 I HA -0.186 3.984 4.170 0.000 0.000 0.248 24 I C 2.501 178.654 176.117 0.059 0.000 1.119 24 I CA 0.625 62.022 61.300 0.161 0.000 1.417 24 I CB -0.144 37.935 38.000 0.132 0.000 1.078 24 I HN -0.102 nan 8.210 nan 0.000 0.421 25 A N 1.189 124.041 122.820 0.054 0.000 1.883 25 A HA -0.190 4.131 4.320 0.000 0.000 0.217 25 A C 2.299 179.894 177.584 0.019 0.000 1.186 25 A CA 1.551 53.590 52.037 0.003 0.000 0.624 25 A CB -0.873 18.132 19.000 0.009 0.000 0.822 25 A HN 0.366 nan 8.150 nan 0.000 0.444 26 L N -1.222 120.029 121.223 0.047 0.000 2.056 26 L HA -0.178 4.162 4.340 0.000 0.000 0.207 26 L C 2.673 179.587 176.870 0.075 0.000 1.078 26 L CA 1.691 56.562 54.840 0.051 0.000 0.749 26 L CB -0.450 41.635 42.059 0.044 0.000 0.901 26 L HN 0.433 nan 8.230 nan 0.000 0.433 27 E N -0.322 119.945 120.200 0.111 0.000 2.118 27 E HA -0.224 4.126 4.350 0.000 0.000 0.195 27 E C 2.251 178.897 176.600 0.078 0.000 0.992 27 E CA 1.491 57.972 56.400 0.135 0.000 0.804 27 E CB -0.296 29.504 29.700 0.166 0.000 0.741 27 E HN 0.427 nan 8.360 nan 0.000 0.458 28 c N 0.465 119.074 118.600 0.016 0.000 2.413 28 c HA -0.127 4.443 4.570 0.000 0.000 0.276 28 c C 2.349 176.446 174.090 0.011 0.000 1.236 28 c CA 1.306 57.626 56.329 -0.015 0.000 1.735 28 c CB -0.888 41.586 42.510 -0.059 0.000 2.031 28 c HN 0.544 nan 8.230 nan 0.000 0.474 29 E N 0.363 120.576 120.200 0.020 0.000 2.076 29 E HA -0.151 4.199 4.350 0.000 0.000 0.190 29 E C 2.306 178.935 176.600 0.049 0.000 0.979 29 E CA 0.911 57.326 56.400 0.025 0.000 0.807 29 E CB -0.244 29.467 29.700 0.019 0.000 0.761 29 E HN 0.707 nan 8.360 nan 0.000 0.454 30 R N -0.970 119.580 120.500 0.082 0.000 2.246 30 R HA 0.001 4.341 4.340 0.000 0.000 0.199 30 R C 1.141 177.553 176.300 0.187 0.000 0.984 30 R CA 0.984 57.152 56.100 0.113 0.000 1.015 30 R CB 0.079 30.447 30.300 0.114 0.000 0.930 30 R HN 0.225 nan 8.270 nan 0.000 0.475 31 Y N -0.093 120.229 120.300 0.035 0.000 3.006 31 Y HA 0.262 4.812 4.550 0.000 0.000 0.236 31 Y C 1.723 177.658 175.900 0.058 0.000 1.088 31 Y CA -0.272 57.857 58.100 0.049 0.000 1.307 31 Y CB 0.225 38.712 38.460 0.044 0.000 1.445 31 Y HN -0.158 nan 8.280 nan 0.000 0.433 32 L N 0.448 121.733 121.223 0.103 0.000 2.012 32 L HA -0.232 4.109 4.340 0.000 0.000 0.210 32 L C 2.601 179.533 176.870 0.103 0.000 1.073 32 L CA 1.702 56.564 54.840 0.038 0.000 0.748 32 L CB -0.899 41.135 42.059 -0.042 0.000 0.891 32 L HN 0.387 nan 8.230 nan 0.000 0.431 33 A N 0.517 123.362 122.820 0.041 0.000 1.841 33 A HA -0.099 4.221 4.320 0.000 0.000 0.214 33 A C 0.086 177.676 177.584 0.010 0.000 1.195 33 A CA 1.643 53.696 52.037 0.027 0.000 0.611 33 A CB -1.936 17.067 19.000 0.005 0.000 0.835 33 A HN 0.320 nan 8.150 nan 0.000 0.443 34 P HA -0.121 nan 4.420 nan 0.000 0.220 34 P C 0.515 177.778 177.300 -0.062 0.000 1.148 34 P CA 1.064 64.140 63.100 -0.039 0.000 0.803 34 P CB -0.044 31.630 31.700 -0.044 0.000 0.782 35 K N -0.963 119.385 120.400 -0.087 0.000 2.387 35 K HA 0.234 4.554 4.320 0.000 0.000 0.198 35 K C 1.207 177.808 176.600 0.002 0.000 1.022 35 K CA 0.465 56.713 56.287 -0.065 0.000 1.128 35 K CB -0.400 31.983 32.500 -0.196 0.000 0.853 35 K HN 0.208 nan 8.250 nan 0.000 0.523 36 G N 1.760 110.574 108.800 0.023 0.000 2.147 36 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 36 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 36 G C -0.203 174.667 174.900 -0.049 0.000 1.005 36 G CA -0.288 44.793 45.100 -0.030 0.000 0.713 36 G HN 0.206 nan 8.290 nan 0.000 0.515 37 F N 0.599 120.533 119.950 -0.027 0.000 2.456 37 F HA 0.503 5.030 4.527 0.000 0.000 0.358 37 F C 1.808 177.612 175.800 0.008 0.000 1.095 37 F CA 0.765 58.763 58.000 -0.003 0.000 1.216 37 F CB 1.394 40.404 39.000 0.017 0.000 1.125 37 F HN 0.004 nan 8.300 nan 0.000 0.549 38 G N 1.826 110.730 108.800 0.173 0.000 2.403 38 G HA2 0.364 4.324 3.960 0.000 0.000 0.216 38 G HA3 0.364 4.324 3.960 0.000 0.000 0.216 38 G C 0.528 175.562 174.900 0.223 0.000 1.154 38 G CA 0.720 45.920 45.100 0.168 0.000 0.784 38 G HN 0.999 nan 8.290 nan 0.000 0.538 39 G N -2.189 106.778 108.800 0.277 0.000 2.495 39 G HA2 0.467 4.427 3.960 0.000 0.000 0.294 39 G HA3 0.467 4.427 3.960 0.000 0.000 0.294 39 G C -2.201 172.848 174.900 0.248 0.000 1.397 39 G CA -0.288 44.997 45.100 0.309 0.000 0.790 39 G HN 0.459 nan 8.290 nan 0.000 0.486 40 V N 0.367 120.408 119.914 0.211 0.000 2.638 40 V HA 0.551 4.671 4.120 0.000 0.000 0.306 40 V C -0.208 176.030 176.094 0.241 0.000 1.052 40 V CA -0.669 61.702 62.300 0.118 0.000 0.885 40 V CB 1.674 33.463 31.823 -0.057 0.000 0.999 40 V HN 0.846 nan 8.190 nan 0.000 0.424 41 Q N 3.558 123.508 119.800 0.249 0.000 2.303 41 Q HA 0.613 4.953 4.340 0.000 0.000 0.257 41 Q C -0.659 175.522 176.000 0.302 0.000 0.941 41 Q CA -0.439 55.535 55.803 0.286 0.000 0.931 41 Q CB 1.774 30.627 28.738 0.191 0.000 1.215 41 Q HN 0.807 nan 8.270 nan 0.000 0.437 42 V N 1.231 121.310 119.914 0.275 0.000 2.834 42 V HA 0.586 4.706 4.120 0.000 0.000 0.313 42 V C 0.119 176.468 176.094 0.425 0.000 1.060 42 V CA -0.798 61.724 62.300 0.370 0.000 0.989 42 V CB 1.680 33.730 31.823 0.379 0.000 1.041 42 V HN 0.760 nan 8.190 nan 0.000 0.459 43 S N 2.924 118.919 115.700 0.491 0.000 2.589 43 S HA 0.329 4.799 4.470 0.000 0.000 0.265 43 S C -2.374 172.436 174.600 0.350 0.000 1.342 43 S CA -0.338 58.100 58.200 0.396 0.000 1.005 43 S CB 0.214 63.579 63.200 0.275 0.000 0.909 43 S HN 0.850 nan 8.310 nan 0.000 0.555 44 P HA 0.025 nan 4.420 nan 0.000 0.256 44 P C -1.836 175.600 177.300 0.227 0.000 1.173 44 P CA -0.628 62.555 63.100 0.138 0.000 0.768 44 P CB 0.078 31.738 31.700 -0.067 0.000 0.758 45 P HA -0.071 nan 4.420 nan 0.000 0.245 45 P C -0.158 177.213 177.300 0.118 0.000 1.206 45 P CA 0.672 63.910 63.100 0.229 0.000 0.781 45 P CB 0.200 31.685 31.700 -0.358 0.000 0.994 46 N N 0.606 119.362 118.700 0.094 0.000 2.508 46 N HA 0.047 4.788 4.740 0.000 0.000 0.285 46 N C -0.214 175.277 175.510 -0.032 0.000 1.144 46 N CA -0.463 52.591 53.050 0.007 0.000 0.978 46 N CB 1.313 39.729 38.487 -0.119 0.000 1.180 46 N HN -0.042 nan 8.380 nan 0.000 0.484 47 E N 0.405 120.570 120.200 -0.059 0.000 2.502 47 E HA -0.096 4.254 4.350 0.000 0.000 0.261 47 E C -0.363 176.158 176.600 -0.132 0.000 0.974 47 E CA 0.102 56.456 56.400 -0.078 0.000 0.936 47 E CB 0.295 29.951 29.700 -0.073 0.000 0.926 47 E HN 0.743 nan 8.360 nan 0.000 0.459 48 N N 2.288 120.911 118.700 -0.129 0.000 2.629 48 N HA 0.253 4.993 4.740 0.000 0.000 0.279 48 N C -0.991 174.404 175.510 -0.192 0.000 1.344 48 N CA -0.797 52.157 53.050 -0.159 0.000 0.789 48 N CB 1.451 39.864 38.487 -0.122 0.000 1.508 48 N HN 0.295 nan 8.380 nan 0.000 0.516 49 V N -0.173 119.612 119.914 -0.214 0.000 2.614 49 V HA 0.523 4.643 4.120 0.000 0.000 0.291 49 V C 0.149 176.174 176.094 -0.115 0.000 1.049 49 V CA -0.439 61.745 62.300 -0.194 0.000 1.038 49 V CB 0.238 31.952 31.823 -0.182 0.000 0.980 49 V HN 0.868 nan 8.190 nan 0.000 0.481 50 A N 7.993 130.771 122.820 -0.070 0.000 2.343 50 A HA 0.608 4.928 4.320 0.000 0.000 0.305 50 A C -0.219 177.223 177.584 -0.237 0.000 1.308 50 A CA -0.374 51.536 52.037 -0.212 0.000 0.949 50 A CB -0.301 18.637 19.000 -0.103 0.000 1.148 50 A HN 0.842 nan 8.150 nan 0.000 0.545 51 I N 2.627 122.970 120.570 -0.379 0.000 2.315 51 I HA 0.197 4.367 4.170 0.000 0.000 0.291 51 I C -0.062 175.766 176.117 -0.483 0.000 1.006 51 I CA -0.026 61.109 61.300 -0.274 0.000 1.265 51 I CB 1.092 38.953 38.000 -0.233 0.000 1.387 51 I HN 0.785 nan 8.210 nan 0.000 0.475 52 Y N 3.402 123.640 120.300 -0.103 0.000 2.462 52 Y HA 0.195 4.745 4.550 0.000 0.000 0.261 52 Y C 0.680 176.574 175.900 -0.011 0.000 1.146 52 Y CA -0.162 57.905 58.100 -0.055 0.000 1.283 52 Y CB 0.306 38.779 38.460 0.021 0.000 1.090 52 Y HN 0.490 nan 8.280 nan 0.000 0.526 53 N N 1.183 119.897 118.700 0.023 0.000 2.581 53 N HA 0.209 4.949 4.740 0.000 0.000 0.279 53 N C -2.967 172.458 175.510 -0.141 0.000 1.124 53 N CA -1.799 51.218 53.050 -0.054 0.000 0.833 53 N CB 1.261 39.750 38.487 0.004 0.000 1.338 53 N HN -0.145 nan 8.380 nan 0.000 0.533 54 P HA 0.197 nan 4.420 nan 0.000 0.275 54 P C -0.415 176.667 177.300 -0.364 0.000 1.266 54 P CA -0.394 62.327 63.100 -0.631 0.000 0.793 54 P CB 0.660 31.409 31.700 -1.586 0.000 1.074 55 F N 2.554 122.305 119.950 -0.331 0.000 2.506 55 F HA 0.074 4.601 4.527 0.000 0.000 0.369 55 F C 0.812 176.597 175.800 -0.023 0.000 1.114 55 F CA -0.042 57.920 58.000 -0.064 0.000 1.121 55 F CB -0.216 38.836 39.000 0.086 0.000 1.104 55 F HN 0.227 nan 8.300 nan 0.000 0.564 56 R N 3.597 123.693 120.500 -0.674 0.000 3.092 56 R HA -0.163 4.177 4.340 0.000 0.000 0.245 56 R C -2.619 173.459 176.300 -0.371 0.000 0.881 56 R CA 0.261 55.974 56.100 -0.646 0.000 0.614 56 R CB -2.373 27.448 30.300 -0.798 0.000 1.128 56 R HN 0.404 nan 8.270 nan 0.000 0.483 57 P HA -0.047 nan 4.420 nan 0.000 0.272 57 P C 1.517 178.527 177.300 -0.485 0.000 1.230 57 P CA -0.456 62.326 63.100 -0.530 0.000 0.788 57 P CB 0.230 31.062 31.700 -1.446 0.000 0.949 58 W N 2.892 124.071 121.300 -0.201 0.000 2.350 58 W HA -0.121 4.539 4.660 -0.000 0.000 0.289 58 W C 1.659 178.301 176.519 0.204 0.000 1.215 58 W CA 0.806 58.169 57.345 0.030 0.000 1.236 58 W CB -1.784 27.850 29.460 0.290 0.000 1.130 58 W HN 0.481 nan 8.180 nan 0.000 0.541 59 W N 3.382 124.241 121.300 -0.735 0.000 2.961 59 W HA 0.030 4.690 4.660 -0.000 0.000 0.240 59 W C 1.554 177.972 176.519 -0.169 0.000 1.305 59 W CA 0.863 57.827 57.345 -0.634 0.000 1.465 59 W CB -1.289 27.414 29.460 -1.261 0.000 1.135 59 W HN 0.201 nan 8.180 nan 0.000 0.688 60 E N 1.829 122.010 120.200 -0.033 0.000 2.268 60 E HA -0.150 4.200 4.350 0.000 0.000 0.195 60 E C 1.818 178.423 176.600 0.007 0.000 0.995 60 E CA 0.722 57.123 56.400 0.001 0.000 0.836 60 E CB -0.522 29.050 29.700 -0.213 0.000 0.763 60 E HN 0.258 nan 8.360 nan 0.000 0.491 61 R N -0.347 120.140 120.500 -0.022 0.000 2.316 61 R HA -0.030 4.311 4.340 0.000 0.000 0.202 61 R C 0.391 176.510 176.300 -0.301 0.000 1.029 61 R CA 0.704 56.706 56.100 -0.163 0.000 1.018 61 R CB -0.052 30.127 30.300 -0.201 0.000 0.888 61 R HN 0.309 nan 8.270 nan 0.000 0.471 62 Y N 0.341 120.761 120.300 0.200 0.000 2.625 62 Y HA 0.221 4.772 4.550 0.000 0.000 0.285 62 Y C 0.045 176.097 175.900 0.253 0.000 1.168 62 Y CA -0.079 58.177 58.100 0.260 0.000 1.250 62 Y CB 0.526 39.168 38.460 0.305 0.000 1.130 62 Y HN -0.099 nan 8.280 nan 0.000 0.526 63 Q N 1.075 120.986 119.800 0.186 0.000 2.932 63 Q HA 0.283 4.623 4.340 0.000 0.000 0.248 63 Q C -2.761 173.234 176.000 -0.009 0.000 0.982 63 Q CA -2.070 53.808 55.803 0.126 0.000 0.730 63 Q CB 1.569 30.366 28.738 0.097 0.000 1.249 63 Q HN 0.074 nan 8.270 nan 0.000 0.476 64 P HA -0.013 nan 4.420 nan 0.000 0.269 64 P C 0.051 177.206 177.300 -0.242 0.000 1.209 64 P CA -0.000 62.995 63.100 -0.174 0.000 0.776 64 P CB 1.290 32.861 31.700 -0.215 0.000 0.876 65 V N 0.191 119.940 119.914 -0.276 0.000 3.371 65 V HA 0.138 4.258 4.120 0.000 0.000 0.246 65 V C 0.672 176.676 176.094 -0.150 0.000 1.303 65 V CA 1.359 63.528 62.300 -0.219 0.000 1.156 65 V CB 0.630 32.191 31.823 -0.436 0.000 0.929 65 V HN 0.824 nan 8.190 nan 0.000 0.459 66 S N -2.109 113.400 115.700 -0.318 0.000 2.683 66 S HA 0.436 4.906 4.470 0.000 0.000 0.269 66 S C -0.965 173.306 174.600 -0.548 0.000 1.165 66 S CA -0.352 57.600 58.200 -0.413 0.000 0.840 66 S CB 0.812 63.915 63.200 -0.161 0.000 1.169 66 S HN -0.024 nan 8.310 nan 0.000 0.490 67 Y N 0.836 120.992 120.300 -0.240 0.000 2.607 67 Y HA 0.472 5.023 4.550 0.000 0.000 0.266 67 Y C 0.551 176.366 175.900 -0.142 0.000 1.178 67 Y CA -0.733 57.139 58.100 -0.380 0.000 1.226 67 Y CB -0.195 37.985 38.460 -0.467 0.000 1.144 67 Y HN 0.409 nan 8.280 nan 0.000 0.528 68 K N 1.115 121.534 120.400 0.031 0.000 2.350 68 K HA 0.219 4.539 4.320 0.000 0.000 0.279 68 K C -0.202 176.439 176.600 0.068 0.000 1.027 68 K CA -0.043 56.290 56.287 0.076 0.000 0.969 68 K CB 0.592 33.122 32.500 0.051 0.000 0.954 68 K HN 0.176 nan 8.250 nan 0.000 0.474 69 L N 3.920 125.195 121.223 0.087 0.000 2.384 69 L HA 0.161 4.501 4.340 0.000 0.000 0.258 69 L C -0.352 176.587 176.870 0.114 0.000 1.266 69 L CA -0.510 54.351 54.840 0.035 0.000 1.162 69 L CB -0.153 41.841 42.059 -0.108 0.000 1.375 69 L HN 0.598 nan 8.230 nan 0.000 0.420 70 c N 2.185 120.850 118.600 0.109 0.000 2.781 70 c HA 0.642 5.212 4.570 0.000 0.000 0.348 70 c C 0.403 174.534 174.090 0.069 0.000 1.051 70 c CA -0.142 56.253 56.329 0.110 0.000 1.347 70 c CB 0.483 43.041 42.510 0.080 0.000 1.846 70 c HN 0.831 nan 8.230 nan 0.000 0.473 71 T N 1.961 116.558 114.554 0.072 0.000 2.716 71 T HA 0.509 4.859 4.350 0.000 0.000 0.286 71 T C 1.001 175.643 174.700 -0.097 0.000 1.052 71 T CA -0.679 61.411 62.100 -0.016 0.000 1.024 71 T CB 1.075 69.944 68.868 0.001 0.000 1.349 71 T HN 0.541 nan 8.240 nan 0.000 0.525 72 R N 0.100 120.507 120.500 -0.155 0.000 2.189 72 R HA 0.031 4.371 4.340 0.000 0.000 0.223 72 R C 2.270 178.396 176.300 -0.290 0.000 1.092 72 R CA 1.020 57.008 56.100 -0.186 0.000 0.989 72 R CB -0.440 29.750 30.300 -0.184 0.000 0.876 72 R HN 0.547 nan 8.270 nan 0.000 0.457 73 S N -0.411 114.994 115.700 -0.491 0.000 2.453 73 S HA 0.081 4.551 4.470 0.000 0.000 0.231 73 S C 0.808 174.789 174.600 -1.030 0.000 1.005 73 S CA 0.819 58.446 58.200 -0.955 0.000 0.949 73 S CB 0.471 62.565 63.200 -1.844 0.000 0.774 73 S HN 0.646 nan 8.310 nan 0.000 0.510 74 G N 1.179 109.652 108.800 -0.544 0.000 2.368 74 G HA2 0.187 4.147 3.960 0.000 0.000 0.302 74 G HA3 0.187 4.147 3.960 0.000 0.000 0.302 74 G C -1.369 173.689 174.900 0.264 0.000 1.329 74 G CA -0.676 44.370 45.100 -0.090 0.000 0.935 74 G HN 0.315 nan 8.290 nan 0.000 0.590 75 N N -0.597 118.281 118.700 0.297 0.000 2.476 75 N HA 0.390 5.130 4.740 0.000 0.000 0.287 75 N C 1.102 176.803 175.510 0.318 0.000 1.262 75 N CA 0.097 53.304 53.050 0.260 0.000 0.980 75 N CB 0.832 39.417 38.487 0.163 0.000 1.163 75 N HN 0.769 nan 8.380 nan 0.000 0.592 76 E N -0.752 119.576 120.200 0.213 0.000 2.085 76 E HA -0.237 4.113 4.350 0.000 0.000 0.194 76 E C 0.476 177.191 176.600 0.193 0.000 0.994 76 E CA 1.507 58.017 56.400 0.183 0.000 0.801 76 E CB -0.136 29.656 29.700 0.154 0.000 0.743 76 E HN 0.549 nan 8.360 nan 0.000 0.453 77 D N 0.394 120.895 120.400 0.168 0.000 2.117 77 D HA -0.179 4.461 4.640 0.000 0.000 0.197 77 D C 1.763 178.146 176.300 0.139 0.000 0.987 77 D CA 1.166 55.248 54.000 0.137 0.000 0.829 77 D CB -0.159 40.710 40.800 0.115 0.000 0.961 77 D HN 0.405 nan 8.370 nan 0.000 0.460 78 E N -0.016 120.306 120.200 0.204 0.000 2.106 78 E HA -0.137 4.214 4.350 0.000 0.000 0.192 78 E C 1.923 178.628 176.600 0.175 0.000 0.984 78 E CA 0.371 56.916 56.400 0.242 0.000 0.806 78 E CB -0.165 29.754 29.700 0.365 0.000 0.750 78 E HN 0.217 nan 8.360 nan 0.000 0.458 79 F N 1.901 121.815 119.950 -0.060 0.000 2.113 79 F HA -0.124 4.403 4.527 0.000 0.000 0.297 79 F C 2.284 177.908 175.800 -0.293 0.000 1.103 79 F CA 1.442 59.139 58.000 -0.505 0.000 1.248 79 F CB 0.080 38.705 39.000 -0.625 0.000 0.999 79 F HN -0.213 nan 8.300 nan 0.000 0.475 80 R N 0.179 120.667 120.500 -0.020 0.000 2.091 80 R HA -0.223 4.117 4.340 0.000 0.000 0.238 80 R C 2.269 178.506 176.300 -0.105 0.000 1.136 80 R CA 1.497 57.568 56.100 -0.048 0.000 0.959 80 R CB -0.993 29.348 30.300 0.068 0.000 0.856 80 R HN 0.449 nan 8.270 nan 0.000 0.437 81 N N 1.083 119.748 118.700 -0.058 0.000 2.120 81 N HA -0.202 4.538 4.740 0.000 0.000 0.188 81 N C 1.884 177.326 175.510 -0.113 0.000 1.024 81 N CA 1.334 54.360 53.050 -0.040 0.000 0.852 81 N CB -0.000 38.496 38.487 0.015 0.000 1.003 81 N HN 0.222 nan 8.380 nan 0.000 0.424 82 M N 0.847 120.331 119.600 -0.193 0.000 2.086 82 M HA -0.130 4.350 4.480 0.000 0.000 0.261 82 M C 1.912 177.994 176.300 -0.362 0.000 1.067 82 M CA 1.389 56.539 55.300 -0.249 0.000 1.116 82 M CB -0.110 32.312 32.600 -0.297 0.000 1.348 82 M HN -0.040 nan 8.290 nan 0.000 0.407 83 V N 0.640 120.238 119.914 -0.527 0.000 2.392 83 V HA -0.259 3.862 4.120 0.000 0.000 0.249 83 V C 2.318 178.127 176.094 -0.474 0.000 1.059 83 V CA 2.315 64.288 62.300 -0.544 0.000 1.051 83 V CB -1.298 30.179 31.823 -0.577 0.000 0.658 83 V HN 0.598 nan 8.190 nan 0.000 0.455 84 T N -0.328 114.051 114.554 -0.290 0.000 2.701 84 T HA -0.161 4.189 4.350 0.000 0.000 0.263 84 T C 2.094 176.710 174.700 -0.140 0.000 1.040 84 T CA 1.513 63.528 62.100 -0.142 0.000 1.147 84 T CB -0.217 68.695 68.868 0.073 0.000 0.865 84 T HN 0.414 nan 8.240 nan 0.000 0.426 85 R N 0.162 120.592 120.500 -0.117 0.000 2.081 85 R HA -0.041 4.299 4.340 0.000 0.000 0.235 85 R C 2.790 179.007 176.300 -0.138 0.000 1.131 85 R CA 1.354 57.403 56.100 -0.085 0.000 0.960 85 R CB -0.788 29.477 30.300 -0.058 0.000 0.856 85 R HN 0.372 nan 8.270 nan 0.000 0.436 86 c N 0.595 119.066 118.600 -0.214 0.000 2.453 86 c HA -0.023 4.547 4.570 0.000 0.000 0.277 86 c C 2.337 176.243 174.090 -0.307 0.000 1.262 86 c CA 0.464 56.654 56.329 -0.232 0.000 1.718 86 c CB -0.964 41.390 42.510 -0.260 0.000 2.031 86 c HN 0.509 nan 8.230 nan 0.000 0.480 87 N N 1.503 119.895 118.700 -0.514 0.000 2.166 87 N HA -0.090 4.650 4.740 0.000 0.000 0.186 87 N C 1.324 176.550 175.510 -0.474 0.000 1.019 87 N CA 1.067 53.650 53.050 -0.779 0.000 0.856 87 N CB -0.625 36.803 38.487 -1.764 0.000 0.993 87 N HN 0.501 nan 8.380 nan 0.000 0.426 88 N N 0.121 118.690 118.700 -0.218 0.000 2.443 88 N HA -0.056 4.684 4.740 0.000 0.000 0.184 88 N C 0.891 176.389 175.510 -0.021 0.000 1.037 88 N CA 0.414 53.479 53.050 0.025 0.000 0.896 88 N CB 0.201 38.742 38.487 0.090 0.000 0.959 88 N HN 0.104 nan 8.380 nan 0.000 0.442 89 V N -1.371 118.496 119.914 -0.077 0.000 3.319 89 V HA 0.357 4.478 4.120 0.000 0.000 0.317 89 V C 1.236 177.292 176.094 -0.063 0.000 1.411 89 V CA 0.302 62.571 62.300 -0.050 0.000 1.112 89 V CB 0.065 31.866 31.823 -0.038 0.000 1.031 89 V HN 0.272 nan 8.190 nan 0.000 0.448 90 G N 0.813 109.549 108.800 -0.105 0.000 2.143 90 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 90 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 90 G C 0.034 174.883 174.900 -0.086 0.000 0.991 90 G CA 0.208 45.248 45.100 -0.100 0.000 0.689 90 G HN 0.487 nan 8.290 nan 0.000 0.522 91 V N 2.112 121.956 119.914 -0.117 0.000 2.357 91 V HA 0.572 4.692 4.120 0.000 0.000 0.284 91 V C 0.561 176.563 176.094 -0.153 0.000 1.018 91 V CA -1.310 60.943 62.300 -0.078 0.000 0.841 91 V CB 1.443 33.233 31.823 -0.056 0.000 0.991 91 V HN 0.328 nan 8.190 nan 0.000 0.437 92 R N 4.126 124.562 120.500 -0.106 0.000 2.615 92 R HA 0.522 4.863 4.340 0.000 0.000 0.270 92 R C -0.584 175.496 176.300 -0.367 0.000 1.081 92 R CA -0.641 55.310 56.100 -0.248 0.000 1.154 92 R CB 0.875 31.044 30.300 -0.218 0.000 1.063 92 R HN 0.418 nan 8.270 nan 0.000 0.519 93 I N 2.739 122.969 120.570 -0.567 0.000 2.406 93 I HA 0.279 4.449 4.170 0.000 0.000 0.290 93 I C -0.700 175.009 176.117 -0.680 0.000 0.999 93 I CA -0.937 60.076 61.300 -0.478 0.000 1.124 93 I CB 1.149 38.890 38.000 -0.432 0.000 1.289 93 I HN 0.423 nan 8.210 nan 0.000 0.441 94 Y N 4.832 125.097 120.300 -0.057 0.000 2.341 94 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 94 Y C 0.259 176.124 175.900 -0.058 0.000 0.965 94 Y CA -0.916 57.142 58.100 -0.070 0.000 1.108 94 Y CB 1.873 40.419 38.460 0.144 0.000 1.180 94 Y HN 0.183 nan 8.280 nan 0.000 0.458 95 V N 3.230 123.106 119.914 -0.064 0.000 2.509 95 V HA 0.081 4.202 4.120 0.000 0.000 0.284 95 V C -0.081 176.112 176.094 0.166 0.000 1.047 95 V CA -0.702 61.645 62.300 0.078 0.000 0.952 95 V CB 1.349 33.214 31.823 0.070 0.000 0.988 95 V HN 0.668 nan 8.190 nan 0.000 0.469 96 D N 4.314 124.824 120.400 0.183 0.000 2.344 96 D HA 0.296 4.936 4.640 0.000 0.000 0.253 96 D C 0.106 176.533 176.300 0.210 0.000 1.255 96 D CA -0.036 54.069 54.000 0.175 0.000 0.894 96 D CB 1.175 42.110 40.800 0.225 0.000 1.067 96 D HN 0.676 nan 8.370 nan 0.000 0.492 97 A N 4.267 127.197 122.820 0.183 0.000 2.279 97 A HA 0.374 4.695 4.320 0.000 0.000 0.306 97 A C -0.085 177.578 177.584 0.132 0.000 1.300 97 A CA -0.661 51.477 52.037 0.168 0.000 0.925 97 A CB 0.588 19.604 19.000 0.026 0.000 1.152 97 A HN 0.381 nan 8.150 nan 0.000 0.544 98 V N 5.584 125.589 119.914 0.153 0.000 2.284 98 V HA 0.156 4.276 4.120 0.000 0.000 0.260 98 V C 0.873 176.956 176.094 -0.019 0.000 1.084 98 V CA 0.329 62.673 62.300 0.073 0.000 0.894 98 V CB -0.373 31.509 31.823 0.097 0.000 1.119 98 V HN 0.873 nan 8.190 nan 0.000 0.484 99 I N 0.728 121.261 120.570 -0.062 0.000 4.240 99 I HA 0.350 4.520 4.170 0.000 0.000 0.331 99 I C 1.464 177.525 176.117 -0.094 0.000 1.381 99 I CA 0.229 61.502 61.300 -0.045 0.000 1.136 99 I CB 0.182 38.163 38.000 -0.031 0.000 1.137 99 I HN 0.469 nan 8.210 nan 0.000 0.411 100 N N 1.535 120.131 118.700 -0.172 0.000 2.446 100 N HA -0.038 4.702 4.740 0.000 0.000 0.179 100 N C 0.471 175.962 175.510 -0.032 0.000 1.054 100 N CA 0.737 53.756 53.050 -0.052 0.000 0.905 100 N CB 0.194 38.739 38.487 0.097 0.000 0.973 100 N HN 0.686 nan 8.380 nan 0.000 0.448 101 H N -3.716 115.379 119.070 0.041 0.000 2.918 101 H HA 0.299 4.855 4.556 0.000 0.000 0.303 101 H C -0.559 174.764 175.328 -0.008 0.000 1.380 101 H CA -0.892 55.173 56.048 0.028 0.000 1.134 101 H CB 0.471 30.247 29.762 0.024 0.000 1.842 101 H HN -0.194 nan 8.280 nan 0.000 0.533 102 M N 0.729 120.408 119.600 0.132 0.000 2.348 102 M HA 0.316 4.796 4.480 0.000 0.000 0.226 102 M C 1.023 177.365 176.300 0.070 0.000 0.780 102 M CA -0.381 54.860 55.300 -0.099 0.000 1.699 102 M CB 0.204 32.455 32.600 -0.582 0.000 1.192 102 M HN 0.885 nan 8.290 nan 0.000 0.859 103 C N -0.057 119.259 119.300 0.027 0.000 2.574 103 C HA 0.775 5.235 4.460 0.000 0.000 0.335 103 C C 0.985 176.034 174.990 0.098 0.000 1.493 103 C CA -0.924 58.157 59.018 0.105 0.000 2.217 103 C CB -0.748 27.063 27.740 0.119 0.000 2.056 103 C HN 0.826 nan 8.230 nan 0.000 0.607 104 G N 0.986 109.833 108.800 0.078 0.000 2.365 104 G HA2 0.256 4.216 3.960 0.000 0.000 0.249 104 G HA3 0.256 4.216 3.960 0.000 0.000 0.249 104 G C 0.608 175.544 174.900 0.060 0.000 1.288 104 G CA 0.323 45.443 45.100 0.034 0.000 0.887 104 G HN 1.076 nan 8.290 nan 0.000 0.524 105 N N 1.144 119.855 118.700 0.017 0.000 2.430 105 N HA -0.054 4.686 4.740 0.000 0.000 0.186 105 N C 1.551 177.064 175.510 0.005 0.000 1.032 105 N CA 1.530 54.582 53.050 0.003 0.000 0.893 105 N CB 0.172 38.643 38.487 -0.027 0.000 0.957 105 N HN 0.426 nan 8.380 nan 0.000 0.442 106 A N -0.121 122.706 122.820 0.011 0.000 2.423 106 A HA 0.383 4.703 4.320 0.000 0.000 0.246 106 A C 0.128 177.728 177.584 0.026 0.000 1.278 106 A CA -0.512 51.529 52.037 0.007 0.000 0.903 106 A CB 0.110 19.109 19.000 -0.002 0.000 0.997 106 A HN 0.114 nan 8.150 nan 0.000 0.510 107 V N 0.737 120.688 119.914 0.062 0.000 2.732 107 V HA 0.210 4.330 4.120 0.000 0.000 0.297 107 V C 0.808 176.919 176.094 0.028 0.000 1.060 107 V CA -0.291 62.066 62.300 0.095 0.000 1.038 107 V CB 1.573 33.523 31.823 0.211 0.000 1.003 107 V HN 0.381 nan 8.190 nan 0.000 0.481 108 S N 2.643 118.338 115.700 -0.009 0.000 2.564 108 S HA 0.480 4.950 4.470 0.000 0.000 0.278 108 S C 0.420 174.837 174.600 -0.305 0.000 1.333 108 S CA -0.221 57.914 58.200 -0.108 0.000 1.048 108 S CB 0.991 64.146 63.200 -0.074 0.000 0.900 108 S HN 1.032 nan 8.310 nan 0.000 0.505 109 A N 2.409 125.006 122.820 -0.371 0.000 2.366 109 A HA 0.740 5.060 4.320 0.000 0.000 0.249 109 A C 1.025 178.251 177.584 -0.598 0.000 1.084 109 A CA 0.425 52.075 52.037 -0.645 0.000 0.794 109 A CB -0.324 18.430 19.000 -0.410 0.000 1.034 109 A HN 1.365 nan 8.150 nan 0.000 0.491 110 G N -0.783 107.502 108.800 -0.857 0.000 2.240 110 G HA2 0.332 4.293 3.960 0.000 0.000 0.199 110 G HA3 0.332 4.293 3.960 0.000 0.000 0.199 110 G C 0.170 174.859 174.900 -0.352 0.000 1.342 110 G CA 0.687 45.571 45.100 -0.360 0.000 1.145 110 G HN 1.893 nan 8.290 nan 0.000 0.477 111 T N -2.326 112.206 114.554 -0.036 0.000 3.331 111 T HA 0.552 4.903 4.350 0.000 0.000 0.282 111 T C 0.685 175.510 174.700 0.207 0.000 1.010 111 T CA 1.063 63.246 62.100 0.138 0.000 0.928 111 T CB 0.671 69.635 68.868 0.160 0.000 1.154 111 T HN 1.217 nan 8.240 nan 0.000 0.516 112 S N 2.870 118.719 115.700 0.248 0.000 4.139 112 S HA 0.468 4.938 4.470 0.000 0.000 0.215 112 S C 0.211 175.020 174.600 0.348 0.000 1.390 112 S CA -0.519 57.855 58.200 0.291 0.000 0.885 112 S CB -0.999 62.364 63.200 0.271 0.000 1.560 112 S HN 0.785 nan 8.310 nan 0.000 0.449 113 S N 1.093 116.936 115.700 0.238 0.000 2.569 113 S HA 0.386 4.856 4.470 0.000 0.000 0.280 113 S C 1.144 175.771 174.600 0.045 0.000 1.111 113 S CA -0.288 57.962 58.200 0.083 0.000 0.887 113 S CB 1.114 64.345 63.200 0.051 0.000 1.095 113 S HN 0.465 nan 8.310 nan 0.000 0.476 114 T N -2.729 111.814 114.554 -0.020 0.000 2.897 114 T HA -0.129 4.221 4.350 0.000 0.000 0.271 114 T C 1.214 175.922 174.700 0.012 0.000 1.084 114 T CA 1.317 63.405 62.100 -0.019 0.000 1.123 114 T CB -0.651 68.184 68.868 -0.054 0.000 0.865 114 T HN 0.658 nan 8.240 nan 0.000 0.496 115 c N 0.797 119.412 118.600 0.024 0.000 3.125 115 c HA 0.681 5.251 4.570 0.000 0.000 0.284 115 c C 2.071 176.200 174.090 0.064 0.000 1.386 115 c CA -0.184 56.171 56.329 0.043 0.000 1.763 115 c CB -1.217 41.316 42.510 0.040 0.000 2.377 115 c HN 0.928 nan 8.230 nan 0.000 0.620 116 G N 1.572 110.421 108.800 0.081 0.000 2.162 116 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 116 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 116 G C 0.255 175.237 174.900 0.137 0.000 0.976 116 G CA 0.640 45.805 45.100 0.107 0.000 0.655 116 G HN 0.590 nan 8.290 nan 0.000 0.533 117 S N -0.325 115.456 115.700 0.134 0.000 2.562 117 S HA 0.403 4.873 4.470 0.000 0.000 0.281 117 S C 0.055 174.817 174.600 0.270 0.000 1.333 117 S CA -0.316 57.985 58.200 0.168 0.000 1.052 117 S CB 0.790 64.060 63.200 0.115 0.000 0.884 117 S HN 0.552 nan 8.310 nan 0.000 0.506 118 Y N 4.071 124.456 120.300 0.141 0.000 2.309 118 Y HA 0.510 5.060 4.550 0.000 0.000 0.327 118 Y C -0.451 175.565 175.900 0.193 0.000 1.172 118 Y CA -0.758 57.412 58.100 0.117 0.000 1.280 118 Y CB 0.309 38.779 38.460 0.016 0.000 1.234 118 Y HN 0.567 nan 8.280 nan 0.000 0.512 119 F N 3.628 122.960 119.950 -1.029 0.000 2.654 119 F HA 0.469 4.996 4.527 0.000 0.000 0.308 119 F C -1.885 173.268 175.800 -1.079 0.000 1.108 119 F CA -1.389 56.073 58.000 -0.897 0.000 0.957 119 F CB 1.379 40.076 39.000 -0.505 0.000 1.309 119 F HN 0.415 nan 8.300 nan 0.000 0.446 120 N N 3.242 121.431 118.700 -0.852 0.000 2.648 120 N HA 0.404 5.144 4.740 0.000 0.000 0.261 120 N C -2.550 172.685 175.510 -0.459 0.000 1.138 120 N CA -2.172 50.512 53.050 -0.611 0.000 0.804 120 N CB 1.963 40.256 38.487 -0.323 0.000 1.237 120 N HN 0.295 nan 8.380 nan 0.000 0.532 121 P HA -0.043 nan 4.420 nan 0.000 0.215 121 P C 1.311 178.542 177.300 -0.116 0.000 1.153 121 P CA 1.205 64.235 63.100 -0.116 0.000 0.853 121 P CB 0.233 31.956 31.700 0.038 0.000 0.788 122 G N -0.147 108.581 108.800 -0.119 0.000 2.440 122 G HA2 -0.259 3.702 3.960 0.000 0.000 0.218 122 G HA3 -0.259 3.702 3.960 0.000 0.000 0.218 122 G C 1.462 176.322 174.900 -0.067 0.000 1.154 122 G CA 1.410 46.461 45.100 -0.081 0.000 0.767 122 G HN 0.436 nan 8.290 nan 0.000 0.552 123 S N -1.147 114.506 115.700 -0.078 0.000 2.556 123 S HA 0.304 4.775 4.470 0.000 0.000 0.216 123 S C 1.058 175.650 174.600 -0.014 0.000 0.970 123 S CA 0.235 58.414 58.200 -0.035 0.000 0.912 123 S CB 0.317 63.504 63.200 -0.023 0.000 0.790 123 S HN 0.333 nan 8.310 nan 0.000 0.504 124 R N 1.134 121.591 120.500 -0.071 0.000 3.525 124 R HA -0.108 4.232 4.340 0.000 0.000 0.276 124 R C -1.569 174.834 176.300 0.171 0.000 1.116 124 R CA 0.991 57.076 56.100 -0.025 0.000 0.745 124 R CB -2.184 28.087 30.300 -0.049 0.000 1.185 124 R HN 0.453 nan 8.270 nan 0.000 0.454 125 D N 0.202 120.565 120.400 -0.062 0.000 2.373 125 D HA 0.183 4.823 4.640 0.000 0.000 0.227 125 D C -0.418 175.755 176.300 -0.211 0.000 1.091 125 D CA -0.021 53.993 54.000 0.023 0.000 0.840 125 D CB 0.411 41.236 40.800 0.042 0.000 1.060 125 D HN 0.020 nan 8.370 nan 0.000 0.502 126 F N 3.567 123.672 119.950 0.259 0.000 2.371 126 F HA 0.238 4.765 4.527 0.000 0.000 0.343 126 F C -1.241 174.658 175.800 0.165 0.000 1.150 126 F CA -1.819 56.311 58.000 0.216 0.000 1.220 126 F CB 1.530 40.690 39.000 0.266 0.000 1.475 126 F HN 0.179 nan 8.300 nan 0.000 0.521 127 P HA -0.180 nan 4.420 nan 0.000 0.228 127 P C 1.277 178.662 177.300 0.142 0.000 1.151 127 P CA 1.077 64.289 63.100 0.187 0.000 0.770 127 P CB 0.322 32.141 31.700 0.198 0.000 0.786 128 A N -0.246 122.655 122.820 0.135 0.000 2.016 128 A HA -0.013 4.308 4.320 0.000 0.000 0.217 128 A C 2.321 179.909 177.584 0.008 0.000 1.162 128 A CA 1.032 53.112 52.037 0.071 0.000 0.662 128 A CB -1.236 17.799 19.000 0.059 0.000 0.812 128 A HN 0.065 nan 8.150 nan 0.000 0.450 129 V N 0.694 120.580 119.914 -0.047 0.000 2.239 129 V HA -0.014 4.106 4.120 0.000 0.000 0.242 129 V C -1.302 174.747 176.094 -0.075 0.000 1.038 129 V CA 1.599 63.788 62.300 -0.185 0.000 1.002 129 V CB -1.331 30.124 31.823 -0.613 0.000 0.641 129 V HN 0.507 nan 8.190 nan 0.000 0.449 130 P HA 0.403 nan 4.420 nan 0.000 0.296 130 P C -1.857 175.568 177.300 0.209 0.000 1.310 130 P CA -0.286 62.872 63.100 0.097 0.000 0.900 130 P CB 1.572 33.364 31.700 0.153 0.000 1.111 131 Y N -0.194 120.305 120.300 0.332 0.000 2.524 131 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 131 Y C 1.011 177.154 175.900 0.405 0.000 1.012 131 Y CA -0.583 57.730 58.100 0.354 0.000 1.068 131 Y CB 2.248 40.880 38.460 0.286 0.000 1.249 131 Y HN 0.508 nan 8.280 nan 0.000 0.468 132 S N -1.102 114.928 115.700 0.550 0.000 2.806 132 S HA 0.577 5.047 4.470 0.000 0.000 0.306 132 S C 0.984 175.922 174.600 0.563 0.000 1.167 132 S CA -0.310 58.155 58.200 0.442 0.000 0.847 132 S CB 1.186 64.512 63.200 0.210 0.000 1.216 132 S HN 0.813 nan 8.310 nan 0.000 0.532 133 G N -0.222 108.832 108.800 0.423 0.000 2.462 133 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 133 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 133 G C 0.688 175.911 174.900 0.538 0.000 1.121 133 G CA 0.514 45.891 45.100 0.461 0.000 0.758 133 G HN 0.666 nan 8.290 nan 0.000 0.559 134 W N 1.197 122.608 121.300 0.185 0.000 2.825 134 W HA 0.175 4.835 4.660 0.000 0.000 0.243 134 W C 0.942 177.489 176.519 0.046 0.000 1.293 134 W CA 0.200 57.604 57.345 0.099 0.000 1.403 134 W CB 0.241 29.731 29.460 0.050 0.000 1.134 134 W HN 0.190 nan 8.180 nan 0.000 0.666 135 D N -1.747 118.770 120.400 0.195 0.000 2.363 135 D HA 0.066 4.706 4.640 0.000 0.000 0.214 135 D C -0.123 175.837 176.300 -0.566 0.000 1.093 135 D CA 0.318 54.203 54.000 -0.191 0.000 0.837 135 D CB -0.031 40.592 40.800 -0.295 0.000 0.948 135 D HN -0.052 nan 8.370 nan 0.000 0.507 136 F N 0.378 120.354 119.950 0.043 0.000 2.509 136 F HA 0.316 4.843 4.527 0.000 0.000 0.334 136 F C 1.482 177.297 175.800 0.026 0.000 1.060 136 F CA -1.010 56.999 58.000 0.015 0.000 0.997 136 F CB 0.713 39.743 39.000 0.050 0.000 1.271 136 F HN -0.368 nan 8.300 nan 0.000 0.488 137 N N 0.786 119.611 118.700 0.208 0.000 2.313 137 N HA -0.024 4.716 4.740 0.000 0.000 0.207 137 N C 0.741 176.323 175.510 0.119 0.000 1.141 137 N CA 0.285 53.412 53.050 0.128 0.000 0.830 137 N CB -0.348 38.205 38.487 0.110 0.000 1.008 137 N HN 0.518 nan 8.380 nan 0.000 0.481 138 D N 0.261 120.749 120.400 0.147 0.000 2.116 138 D HA -0.144 4.497 4.640 0.000 0.000 0.193 138 D C 1.762 178.107 176.300 0.074 0.000 0.998 138 D CA 1.257 55.319 54.000 0.104 0.000 0.836 138 D CB -0.214 40.654 40.800 0.113 0.000 0.951 138 D HN 0.349 nan 8.370 nan 0.000 0.449 139 G N 0.072 108.915 108.800 0.072 0.000 2.650 139 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 139 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 139 G C 1.634 176.555 174.900 0.035 0.000 1.136 139 G CA 0.129 45.256 45.100 0.045 0.000 0.789 139 G HN 0.203 nan 8.290 nan 0.000 0.536 140 K N -0.640 119.788 120.400 0.046 0.000 2.099 140 K HA 0.058 4.378 4.320 0.000 0.000 0.203 140 K C 1.132 177.763 176.600 0.052 0.000 1.047 140 K CA -0.097 56.218 56.287 0.048 0.000 0.963 140 K CB -0.156 32.385 32.500 0.068 0.000 0.759 140 K HN 0.242 nan 8.250 nan 0.000 0.451 141 c N 2.688 121.320 118.600 0.054 0.000 2.611 141 c HA 0.019 4.589 4.570 0.000 0.000 0.416 141 c C 0.691 174.799 174.090 0.030 0.000 1.366 141 c CA 0.423 56.777 56.329 0.041 0.000 1.761 141 c CB -0.471 42.059 42.510 0.034 0.000 2.619 141 c HN 0.364 nan 8.230 nan 0.000 0.606 142 K N 3.215 123.628 120.400 0.023 0.000 2.564 142 K HA 0.143 4.463 4.320 0.000 0.000 0.205 142 K C 0.451 177.056 176.600 0.008 0.000 1.053 142 K CA -0.046 56.252 56.287 0.017 0.000 1.072 142 K CB 0.453 32.965 32.500 0.019 0.000 0.822 142 K HN 0.879 nan 8.250 nan 0.000 0.497 143 T N -3.351 111.205 114.554 0.003 0.000 2.922 143 T HA 0.290 4.640 4.350 0.000 0.000 0.285 143 T C 1.462 176.161 174.700 -0.001 0.000 1.005 143 T CA -0.548 61.549 62.100 -0.004 0.000 1.061 143 T CB 1.823 70.682 68.868 -0.015 0.000 1.007 143 T HN 0.131 nan 8.240 nan 0.000 0.502 144 G N 1.172 109.971 108.800 -0.002 0.000 2.459 144 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 144 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 144 G C 1.758 176.657 174.900 -0.002 0.000 1.183 144 G CA 0.999 46.099 45.100 -0.000 0.000 0.776 144 G HN 1.010 nan 8.290 nan 0.000 0.552 145 S N -0.215 115.481 115.700 -0.006 0.000 2.515 145 S HA 0.289 4.760 4.470 0.000 0.000 0.231 145 S C 2.040 176.635 174.600 -0.009 0.000 0.987 145 S CA 1.099 59.294 58.200 -0.008 0.000 0.936 145 S CB -0.251 62.942 63.200 -0.012 0.000 0.766 145 S HN 1.706 nan 8.310 nan 0.000 0.528 146 G N 0.459 109.255 108.800 -0.007 0.000 2.179 146 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 146 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 146 G C -0.346 174.546 174.900 -0.014 0.000 0.977 146 G CA 0.352 45.450 45.100 -0.003 0.000 0.641 146 G HN 0.589 nan 8.290 nan 0.000 0.533 147 D N -0.409 119.976 120.400 -0.025 0.000 2.326 147 D HA 0.606 5.246 4.640 0.000 0.000 0.248 147 D C 0.888 177.155 176.300 -0.056 0.000 1.001 147 D CA -0.679 53.296 54.000 -0.042 0.000 0.961 147 D CB 0.912 41.688 40.800 -0.040 0.000 1.183 147 D HN 0.202 nan 8.370 nan 0.000 0.502 148 I N 1.426 121.945 120.570 -0.086 0.000 2.517 148 I HA 0.016 4.186 4.170 0.000 0.000 0.285 148 I C 1.204 177.267 176.117 -0.090 0.000 1.106 148 I CA 0.587 61.800 61.300 -0.146 0.000 1.402 148 I CB 0.454 38.292 38.000 -0.271 0.000 1.399 148 I HN 0.336 nan 8.210 nan 0.000 0.535 149 E N 4.026 124.178 120.200 -0.080 0.000 2.421 149 E HA 0.110 4.460 4.350 0.000 0.000 0.209 149 E C 0.358 176.962 176.600 0.006 0.000 0.871 149 E CA 0.034 56.425 56.400 -0.016 0.000 1.064 149 E CB 0.587 30.280 29.700 -0.013 0.000 1.075 149 E HN 0.585 nan 8.360 nan 0.000 0.513 150 N N -0.103 118.564 118.700 -0.055 0.000 2.491 150 N HA 0.109 4.849 4.740 0.000 0.000 0.274 150 N C -0.614 174.846 175.510 -0.083 0.000 1.023 150 N CA -0.131 52.912 53.050 -0.012 0.000 0.902 150 N CB 0.776 39.259 38.487 -0.006 0.000 1.267 150 N HN -0.040 nan 8.380 nan 0.000 0.503 151 Y N 2.391 122.689 120.300 -0.004 0.000 2.583 151 Y HA 0.065 4.615 4.550 0.000 0.000 0.293 151 Y C 1.559 177.447 175.900 -0.020 0.000 1.157 151 Y CA 0.812 58.904 58.100 -0.013 0.000 1.315 151 Y CB 0.128 38.579 38.460 -0.015 0.000 1.021 151 Y HN 0.627 nan 8.280 nan 0.000 0.536 152 N N -0.529 118.226 118.700 0.091 0.000 2.467 152 N HA -0.087 4.653 4.740 0.000 0.000 0.184 152 N C -0.271 175.250 175.510 0.019 0.000 1.106 152 N CA 0.153 53.234 53.050 0.052 0.000 0.892 152 N CB 0.225 38.739 38.487 0.044 0.000 0.969 152 N HN 0.087 nan 8.380 nan 0.000 0.454 153 D N 0.077 120.471 120.400 -0.010 0.000 2.427 153 D HA 0.302 4.942 4.640 0.000 0.000 0.226 153 D C 0.585 176.850 176.300 -0.058 0.000 1.076 153 D CA -0.517 53.470 54.000 -0.022 0.000 0.849 153 D CB 1.151 41.936 40.800 -0.024 0.000 1.052 153 D HN 0.078 nan 8.370 nan 0.000 0.515 154 A N 2.985 125.784 122.820 -0.035 0.000 1.933 154 A HA -0.145 4.175 4.320 0.000 0.000 0.218 154 A C 1.995 179.486 177.584 -0.156 0.000 1.175 154 A CA 1.698 53.680 52.037 -0.091 0.000 0.628 154 A CB -0.533 18.450 19.000 -0.028 0.000 0.814 154 A HN 0.602 nan 8.150 nan 0.000 0.444 155 T N -0.638 113.927 114.554 0.018 0.000 2.821 155 T HA -0.159 4.191 4.350 0.000 0.000 0.267 155 T C 2.060 176.765 174.700 0.010 0.000 1.046 155 T CA 1.532 63.714 62.100 0.137 0.000 1.139 155 T CB -0.187 68.822 68.868 0.235 0.000 0.871 155 T HN 0.640 nan 8.240 nan 0.000 0.454 156 Q N 0.470 120.246 119.800 -0.041 0.000 2.050 156 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 156 Q C 2.376 178.289 176.000 -0.144 0.000 0.980 156 Q CA 1.287 57.044 55.803 -0.077 0.000 0.840 156 Q CB -0.213 28.466 28.738 -0.098 0.000 0.898 156 Q HN 0.337 nan 8.270 nan 0.000 0.424 157 V N 0.752 120.531 119.914 -0.225 0.000 2.380 157 V HA -0.285 3.836 4.120 0.000 0.000 0.251 157 V C 2.155 178.167 176.094 -0.136 0.000 1.063 157 V CA 2.128 64.279 62.300 -0.248 0.000 1.055 157 V CB -0.432 31.200 31.823 -0.318 0.000 0.657 157 V HN 0.260 nan 8.190 nan 0.000 0.455 158 R N -0.250 120.080 120.500 -0.284 0.000 2.156 158 R HA 0.043 4.383 4.340 0.000 0.000 0.207 158 R C 1.670 177.912 176.300 -0.096 0.000 1.040 158 R CA 0.885 56.776 56.100 -0.348 0.000 1.013 158 R CB -0.207 29.452 30.300 -1.069 0.000 0.931 158 R HN 0.484 nan 8.270 nan 0.000 0.465 159 D N -1.249 119.152 120.400 0.002 0.000 2.389 159 D HA 0.100 4.740 4.640 0.000 0.000 0.206 159 D C 0.012 176.343 176.300 0.051 0.000 1.055 159 D CA 0.252 54.304 54.000 0.086 0.000 0.856 159 D CB 0.290 41.180 40.800 0.150 0.000 0.957 159 D HN 0.079 nan 8.370 nan 0.000 0.509 160 c N 0.994 119.598 118.600 0.008 0.000 2.349 160 c HA 0.466 5.036 4.570 0.000 0.000 0.361 160 c C 0.746 174.823 174.090 -0.022 0.000 1.189 160 c CA -0.990 55.335 56.329 -0.007 0.000 2.155 160 c CB 1.231 43.719 42.510 -0.036 0.000 2.336 160 c HN 0.081 nan 8.230 nan 0.000 0.540 161 R N 1.170 121.653 120.500 -0.028 0.000 2.401 161 R HA 0.291 4.631 4.340 0.000 0.000 0.299 161 R C -0.537 175.696 176.300 -0.112 0.000 1.064 161 R CA -0.421 55.647 56.100 -0.053 0.000 1.000 161 R CB 0.134 30.407 30.300 -0.045 0.000 0.973 161 R HN 0.488 nan 8.270 nan 0.000 0.438 162 L N 3.771 124.883 121.223 -0.184 0.000 2.385 162 L HA 0.053 4.393 4.340 0.000 0.000 0.281 162 L C -0.020 176.721 176.870 -0.215 0.000 1.106 162 L CA 0.796 55.472 54.840 -0.273 0.000 0.856 162 L CB 0.414 42.158 42.059 -0.524 0.000 1.186 162 L HN 0.823 nan 8.230 nan 0.000 0.453 163 T N 3.969 118.437 114.554 -0.142 0.000 4.146 163 T HA -0.178 4.172 4.350 0.000 0.000 0.336 163 T C 1.020 175.637 174.700 -0.139 0.000 0.762 163 T CA 1.385 63.402 62.100 -0.138 0.000 1.914 163 T CB -1.924 66.839 68.868 -0.176 0.000 1.897 163 T HN 1.783 nan 8.240 nan 0.000 0.862 164 G N -0.954 107.780 108.800 -0.110 0.000 2.162 164 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 164 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 164 G C -0.052 174.796 174.900 -0.087 0.000 0.976 164 G CA 0.059 45.107 45.100 -0.085 0.000 0.655 164 G HN 0.638 nan 8.290 nan 0.000 0.533 165 L N 0.905 122.048 121.223 -0.133 0.000 2.367 165 L HA 0.382 4.722 4.340 0.000 0.000 0.275 165 L C 1.404 178.261 176.870 -0.020 0.000 1.129 165 L CA -0.475 54.289 54.840 -0.126 0.000 0.839 165 L CB 0.843 42.682 42.059 -0.366 0.000 1.133 165 L HN 0.163 nan 8.230 nan 0.000 0.453 166 L N 3.608 124.847 121.223 0.027 0.000 2.698 166 L HA -0.064 4.277 4.340 0.000 0.000 0.272 166 L C 0.321 177.338 176.870 0.245 0.000 1.154 166 L CA 0.017 54.888 54.840 0.051 0.000 0.964 166 L CB -0.352 41.617 42.059 -0.149 0.000 1.272 166 L HN 0.549 nan 8.230 nan 0.000 0.483 167 D N 3.791 124.328 120.400 0.228 0.000 2.371 167 D HA 0.255 4.895 4.640 0.000 0.000 0.256 167 D C -0.109 176.327 176.300 0.226 0.000 1.193 167 D CA -0.126 54.000 54.000 0.210 0.000 0.881 167 D CB 0.741 41.617 40.800 0.126 0.000 1.143 167 D HN 0.258 nan 8.370 nan 0.000 0.473 168 L N 2.495 123.750 121.223 0.053 0.000 2.417 168 L HA 0.330 4.671 4.340 0.000 0.000 0.268 168 L C 0.645 177.436 176.870 -0.132 0.000 1.158 168 L CA -0.772 53.937 54.840 -0.219 0.000 0.819 168 L CB 0.971 42.835 42.059 -0.324 0.000 1.112 168 L HN 0.477 nan 8.230 nan 0.000 0.458 169 A N 4.707 127.405 122.820 -0.203 0.000 2.922 169 A HA 0.307 4.627 4.320 0.000 0.000 0.298 169 A C 1.013 178.561 177.584 -0.060 0.000 1.588 169 A CA -0.366 51.624 52.037 -0.079 0.000 1.288 169 A CB -0.549 18.404 19.000 -0.079 0.000 1.130 169 A HN 0.820 nan 8.150 nan 0.000 0.557 170 L N 0.873 122.090 121.223 -0.010 0.000 2.633 170 L HA -0.096 4.244 4.340 0.000 0.000 0.235 170 L C 2.337 179.221 176.870 0.023 0.000 1.163 170 L CA 0.856 55.701 54.840 0.008 0.000 0.859 170 L CB -0.265 41.822 42.059 0.046 0.000 0.973 170 L HN 0.822 nan 8.230 nan 0.000 0.451 171 E N 0.862 121.074 120.200 0.019 0.000 2.385 171 E HA -0.054 4.296 4.350 0.000 0.000 0.194 171 E C 0.339 176.931 176.600 -0.012 0.000 1.013 171 E CA 0.142 56.539 56.400 -0.005 0.000 0.866 171 E CB 0.054 29.734 29.700 -0.033 0.000 0.832 171 E HN 0.355 nan 8.360 nan 0.000 0.500 172 K N 1.541 121.938 120.400 -0.005 0.000 2.322 172 K HA 0.030 4.350 4.320 0.000 0.000 0.283 172 K C 0.170 176.797 176.600 0.045 0.000 1.042 172 K CA 0.175 56.474 56.287 0.019 0.000 0.958 172 K CB 1.017 33.540 32.500 0.038 0.000 0.984 172 K HN -0.081 nan 8.250 nan 0.000 0.473 173 D N 1.812 122.246 120.400 0.057 0.000 2.178 173 D HA -0.209 4.431 4.640 0.000 0.000 0.202 173 D C 1.444 177.802 176.300 0.097 0.000 0.974 173 D CA 1.205 55.240 54.000 0.059 0.000 0.841 173 D CB 0.098 40.929 40.800 0.052 0.000 0.953 173 D HN 0.617 nan 8.370 nan 0.000 0.478 174 Y N 0.175 120.500 120.300 0.041 0.000 2.163 174 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 174 Y C 1.999 177.964 175.900 0.109 0.000 1.136 174 Y CA 1.290 59.436 58.100 0.077 0.000 1.147 174 Y CB -0.426 38.098 38.460 0.107 0.000 0.987 174 Y HN -0.098 nan 8.280 nan 0.000 0.509 175 V N 0.916 120.889 119.914 0.098 0.000 2.307 175 V HA -0.297 3.823 4.120 0.000 0.000 0.245 175 V C 2.374 178.450 176.094 -0.029 0.000 1.045 175 V CA 2.284 64.605 62.300 0.036 0.000 1.024 175 V CB -0.614 31.191 31.823 -0.030 0.000 0.651 175 V HN 0.338 nan 8.190 nan 0.000 0.449 176 R N 0.097 120.579 120.500 -0.030 0.000 2.091 176 R HA -0.151 4.190 4.340 0.000 0.000 0.238 176 R C 2.533 178.781 176.300 -0.086 0.000 1.136 176 R CA 1.786 57.857 56.100 -0.048 0.000 0.959 176 R CB -0.538 29.745 30.300 -0.029 0.000 0.856 176 R HN 0.451 nan 8.270 nan 0.000 0.437 177 S N 0.571 116.210 115.700 -0.101 0.000 2.383 177 S HA -0.061 4.409 4.470 0.000 0.000 0.227 177 S C 1.659 176.151 174.600 -0.180 0.000 1.026 177 S CA 0.961 59.086 58.200 -0.126 0.000 0.981 177 S CB 0.025 63.164 63.200 -0.101 0.000 0.818 177 S HN 0.243 nan 8.310 nan 0.000 0.472 178 K N 1.026 121.278 120.400 -0.247 0.000 2.097 178 K HA 0.070 4.390 4.320 0.000 0.000 0.205 178 K C 1.982 178.446 176.600 -0.227 0.000 1.050 178 K CA 0.876 57.021 56.287 -0.237 0.000 0.938 178 K CB -0.430 31.915 32.500 -0.258 0.000 0.718 178 K HN 0.393 nan 8.250 nan 0.000 0.442 179 I N 1.077 121.532 120.570 -0.192 0.000 2.202 179 I HA -0.225 3.946 4.170 0.000 0.000 0.242 179 I C 2.502 178.468 176.117 -0.251 0.000 1.091 179 I CA 1.031 62.165 61.300 -0.276 0.000 1.368 179 I CB -0.385 37.523 38.000 -0.152 0.000 1.058 179 I HN 0.044 nan 8.210 nan 0.000 0.410 180 A N 0.290 122.987 122.820 -0.204 0.000 1.972 180 A HA -0.267 4.053 4.320 0.000 0.000 0.219 180 A C 2.291 179.746 177.584 -0.214 0.000 1.169 180 A CA 1.946 53.856 52.037 -0.212 0.000 0.635 180 A CB -0.639 18.267 19.000 -0.156 0.000 0.810 180 A HN 0.538 nan 8.150 nan 0.000 0.446 181 E N -1.399 118.696 120.200 -0.174 0.000 2.051 181 E HA -0.252 4.098 4.350 0.000 0.000 0.192 181 E C 1.866 178.408 176.600 -0.096 0.000 0.991 181 E CA 1.544 57.863 56.400 -0.134 0.000 0.799 181 E CB -0.400 29.236 29.700 -0.106 0.000 0.748 181 E HN 0.689 nan 8.360 nan 0.000 0.449 182 Y N 1.121 121.253 120.300 -0.280 0.000 2.114 182 Y HA -0.205 4.346 4.550 0.000 0.000 0.284 182 Y C 2.094 177.886 175.900 -0.180 0.000 1.143 182 Y CA 2.114 60.057 58.100 -0.260 0.000 1.135 182 Y CB -0.485 37.592 38.460 -0.639 0.000 0.980 182 Y HN 0.040 nan 8.280 nan 0.000 0.499 183 M N 0.259 119.544 119.600 -0.526 0.000 2.149 183 M HA -0.252 4.229 4.480 0.000 0.000 0.261 183 M C 1.734 177.871 176.300 -0.273 0.000 1.064 183 M CA 1.789 56.743 55.300 -0.576 0.000 1.102 183 M CB -0.477 31.707 32.600 -0.693 0.000 1.369 183 M HN 0.276 nan 8.290 nan 0.000 0.408 184 N N -0.521 118.019 118.700 -0.268 0.000 2.309 184 N HA -0.156 4.584 4.740 0.000 0.000 0.182 184 N C 1.535 176.982 175.510 -0.105 0.000 1.018 184 N CA 1.057 53.920 53.050 -0.311 0.000 0.876 184 N CB -0.561 37.562 38.487 -0.605 0.000 0.972 184 N HN 0.581 nan 8.380 nan 0.000 0.434 185 H N 0.460 119.434 119.070 -0.159 0.000 2.357 185 H HA 0.041 4.597 4.556 0.000 0.000 0.301 185 H C 1.933 177.238 175.328 -0.038 0.000 1.082 185 H CA 0.840 56.850 56.048 -0.064 0.000 1.342 185 H CB 0.177 29.914 29.762 -0.041 0.000 1.389 185 H HN 0.080 nan 8.280 nan 0.000 0.511 186 L N 0.336 121.503 121.223 -0.093 0.000 2.056 186 L HA -0.156 4.184 4.340 0.000 0.000 0.207 186 L C 2.609 179.478 176.870 -0.002 0.000 1.078 186 L CA 0.775 55.550 54.840 -0.109 0.000 0.749 186 L CB -0.252 41.721 42.059 -0.143 0.000 0.901 186 L HN 0.340 nan 8.230 nan 0.000 0.433 187 I N 0.128 120.723 120.570 0.042 0.000 2.163 187 I HA -0.314 3.856 4.170 0.000 0.000 0.243 187 I C 2.053 178.230 176.117 0.101 0.000 1.085 187 I CA 1.344 62.672 61.300 0.046 0.000 1.347 187 I CB -0.401 37.637 38.000 0.064 0.000 1.044 187 I HN 0.286 nan 8.210 nan 0.000 0.408 188 D N 0.782 121.268 120.400 0.143 0.000 2.178 188 D HA -0.112 4.529 4.640 0.000 0.000 0.201 188 D C 2.185 178.607 176.300 0.204 0.000 0.980 188 D CA 1.196 55.315 54.000 0.197 0.000 0.842 188 D CB -0.171 40.760 40.800 0.219 0.000 0.948 188 D HN 0.373 nan 8.370 nan 0.000 0.472 189 I N -0.302 120.364 120.570 0.161 0.000 2.493 189 I HA -0.080 4.090 4.170 0.000 0.000 0.254 189 I C 1.601 177.824 176.117 0.177 0.000 1.160 189 I CA 1.211 62.602 61.300 0.151 0.000 1.445 189 I CB 0.093 38.146 38.000 0.087 0.000 1.086 189 I HN 0.163 nan 8.210 nan 0.000 0.433 190 G N 0.613 109.501 108.800 0.147 0.000 2.200 190 G HA2 -0.143 3.817 3.960 0.000 0.000 0.145 190 G HA3 -0.143 3.817 3.960 0.000 0.000 0.145 190 G C 0.259 175.131 174.900 -0.048 0.000 1.021 190 G CA -0.077 45.109 45.100 0.144 0.000 0.720 190 G HN 0.211 nan 8.290 nan 0.000 0.494 191 V N -0.678 119.146 119.914 -0.150 0.000 2.811 191 V HA 0.744 4.864 4.120 0.000 0.000 0.302 191 V C 1.266 177.111 176.094 -0.415 0.000 1.063 191 V CA 0.910 63.012 62.300 -0.331 0.000 1.088 191 V CB 1.455 33.035 31.823 -0.406 0.000 0.982 191 V HN 1.321 nan 8.190 nan 0.000 0.485 192 A N 3.058 125.564 122.820 -0.524 0.000 2.195 192 A HA 0.739 5.060 4.320 0.000 0.000 0.210 192 A C 1.201 178.591 177.584 -0.323 0.000 1.165 192 A CA 0.729 52.454 52.037 -0.520 0.000 0.806 192 A CB -0.567 18.202 19.000 -0.385 0.000 0.847 192 A HN 2.091 nan 8.150 nan 0.000 0.482 193 G N -2.061 106.472 108.800 -0.446 0.000 2.321 193 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 193 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 193 G C -1.546 172.973 174.900 -0.635 0.000 1.287 193 G CA -0.728 44.237 45.100 -0.225 0.000 0.846 193 G HN 0.216 nan 8.290 nan 0.000 0.508 194 F N -0.499 119.446 119.950 -0.008 0.000 2.613 194 F HA 0.705 5.232 4.527 0.000 0.000 0.310 194 F C 0.197 175.632 175.800 -0.609 0.000 1.085 194 F CA -0.904 56.981 58.000 -0.192 0.000 0.945 194 F CB 2.470 41.355 39.000 -0.192 0.000 1.298 194 F HN 0.461 nan 8.300 nan 0.000 0.455 195 R N 3.016 123.231 120.500 -0.474 0.000 2.229 195 R HA 0.521 4.861 4.340 0.000 0.000 0.332 195 R C -1.573 174.551 176.300 -0.294 0.000 0.989 195 R CA -0.394 55.174 56.100 -0.887 0.000 0.842 195 R CB 0.562 30.488 30.300 -0.625 0.000 1.119 195 R HN 0.803 nan 8.270 nan 0.000 0.456 196 L N 4.756 125.830 121.223 -0.250 0.000 2.282 196 L HA 0.150 4.490 4.340 0.000 0.000 0.287 196 L C 0.116 176.969 176.870 -0.028 0.000 1.075 196 L CA -0.527 54.255 54.840 -0.098 0.000 0.839 196 L CB 0.766 42.772 42.059 -0.088 0.000 1.219 196 L HN 0.631 nan 8.230 nan 0.000 0.434 197 D N 3.750 124.178 120.400 0.046 0.000 2.488 197 D HA 0.215 4.855 4.640 0.000 0.000 0.238 197 D C 0.889 177.260 176.300 0.118 0.000 1.138 197 D CA 0.657 54.731 54.000 0.124 0.000 0.873 197 D CB 0.847 41.792 40.800 0.243 0.000 1.183 197 D HN 0.726 nan 8.370 nan 0.000 0.458 198 A N 3.040 125.943 122.820 0.138 0.000 2.687 198 A HA -0.233 4.088 4.320 0.000 0.000 0.299 198 A C 1.779 179.433 177.584 0.118 0.000 1.497 198 A CA 1.124 53.280 52.037 0.198 0.000 0.751 198 A CB -2.000 17.179 19.000 0.297 0.000 1.048 198 A HN 0.467 nan 8.150 nan 0.000 0.464 199 S N -0.542 115.146 115.700 -0.021 0.000 2.419 199 S HA -0.140 4.331 4.470 0.000 0.000 0.233 199 S C 1.818 176.288 174.600 -0.217 0.000 1.016 199 S CA 1.380 59.506 58.200 -0.123 0.000 0.974 199 S CB -0.110 62.924 63.200 -0.276 0.000 0.786 199 S HN 0.851 nan 8.310 nan 0.000 0.492 200 K N 0.823 121.048 120.400 -0.292 0.000 2.209 200 K HA -0.133 4.187 4.320 0.000 0.000 0.204 200 K C 1.085 177.467 176.600 -0.363 0.000 1.048 200 K CA 1.125 57.209 56.287 -0.337 0.000 0.940 200 K CB -0.120 32.136 32.500 -0.407 0.000 0.729 200 K HN 0.468 nan 8.250 nan 0.000 0.451 201 H N -0.488 118.554 119.070 -0.046 0.000 2.533 201 H HA 0.167 4.723 4.556 0.000 0.000 0.271 201 H C 0.084 175.343 175.328 -0.115 0.000 1.000 201 H CA 0.382 56.383 56.048 -0.079 0.000 1.149 201 H CB 0.082 29.836 29.762 -0.014 0.000 1.375 201 H HN 0.179 nan 8.280 nan 0.000 0.582 202 M N -0.378 119.209 119.600 -0.021 0.000 2.530 202 M HA 0.194 4.675 4.480 0.000 0.000 0.307 202 M C -1.010 175.277 176.300 -0.022 0.000 1.161 202 M CA -0.835 54.459 55.300 -0.010 0.000 0.903 202 M CB 2.416 35.075 32.600 0.097 0.000 1.711 202 M HN -0.008 nan 8.290 nan 0.000 0.451 203 W N 2.131 123.476 121.300 0.076 0.000 2.216 203 W HA 0.227 4.887 4.660 0.001 0.000 0.326 203 W C -1.774 174.730 176.519 -0.025 0.000 1.319 203 W CA -0.951 56.398 57.345 0.006 0.000 1.213 203 W CB -0.143 29.305 29.460 -0.020 0.000 1.171 203 W HN 0.488 nan 8.180 nan 0.000 0.557 204 P HA -0.214 nan 4.420 nan 0.000 0.216 204 P C 1.726 179.048 177.300 0.038 0.000 1.153 204 P CA 2.469 65.505 63.100 -0.106 0.000 0.858 204 P CB 0.085 31.576 31.700 -0.347 0.000 0.789 205 G N -0.579 108.264 108.800 0.072 0.000 2.432 205 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 205 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 205 G C 1.220 176.153 174.900 0.055 0.000 1.135 205 G CA 0.782 45.907 45.100 0.042 0.000 0.767 205 G HN 0.192 nan 8.290 nan 0.000 0.550 206 D N 0.465 120.935 120.400 0.116 0.000 2.149 206 D HA -0.007 4.634 4.640 0.000 0.000 0.201 206 D C 2.548 178.884 176.300 0.061 0.000 0.972 206 D CA 0.250 54.304 54.000 0.091 0.000 0.835 206 D CB -0.033 40.858 40.800 0.151 0.000 0.966 206 D HN 0.357 nan 8.370 nan 0.000 0.476 207 I N 0.944 121.564 120.570 0.083 0.000 2.179 207 I HA -0.226 3.944 4.170 0.000 0.000 0.242 207 I C 2.506 178.636 176.117 0.021 0.000 1.088 207 I CA 0.925 62.257 61.300 0.054 0.000 1.357 207 I CB -0.158 37.906 38.000 0.107 0.000 1.051 207 I HN -0.079 nan 8.210 nan 0.000 0.409 208 K N 1.622 122.040 120.400 0.030 0.000 2.032 208 K HA -0.229 4.091 4.320 0.000 0.000 0.209 208 K C 2.161 178.758 176.600 -0.004 0.000 1.048 208 K CA 1.888 58.183 56.287 0.012 0.000 0.927 208 K CB -0.216 32.294 32.500 0.016 0.000 0.712 208 K HN 0.309 nan 8.250 nan 0.000 0.441 209 A N 1.332 124.151 122.820 -0.002 0.000 1.940 209 A HA -0.160 4.160 4.320 0.000 0.000 0.219 209 A C 2.240 179.807 177.584 -0.027 0.000 1.176 209 A CA 1.644 53.674 52.037 -0.012 0.000 0.631 209 A CB -0.501 18.495 19.000 -0.007 0.000 0.814 209 A HN 0.373 nan 8.150 nan 0.000 0.446 210 I N -0.561 119.986 120.570 -0.038 0.000 2.353 210 I HA -0.191 3.979 4.170 0.000 0.000 0.248 210 I C 2.222 178.285 176.117 -0.090 0.000 1.119 210 I CA 0.813 62.070 61.300 -0.072 0.000 1.417 210 I CB -0.235 37.711 38.000 -0.091 0.000 1.078 210 I HN 0.270 nan 8.210 nan 0.000 0.421 211 L N 0.208 121.386 121.223 -0.075 0.000 2.141 211 L HA -0.203 4.137 4.340 0.000 0.000 0.209 211 L C 1.891 178.732 176.870 -0.048 0.000 1.094 211 L CA 1.000 55.796 54.840 -0.075 0.000 0.763 211 L CB -0.664 41.361 42.059 -0.056 0.000 0.908 211 L HN 0.257 nan 8.230 nan 0.000 0.437 212 D N 0.467 120.848 120.400 -0.032 0.000 2.263 212 D HA -0.135 4.505 4.640 0.000 0.000 0.208 212 D C 1.823 178.115 176.300 -0.013 0.000 0.971 212 D CA 1.089 55.079 54.000 -0.016 0.000 0.867 212 D CB 0.030 40.824 40.800 -0.010 0.000 0.929 212 D HN 0.326 nan 8.370 nan 0.000 0.492 213 K N -0.188 120.194 120.400 -0.030 0.000 2.444 213 K HA 0.053 4.373 4.320 0.000 0.000 0.193 213 K C 0.057 176.638 176.600 -0.032 0.000 1.024 213 K CA -0.258 56.013 56.287 -0.027 0.000 1.077 213 K CB 0.569 33.038 32.500 -0.051 0.000 0.833 213 K HN -0.020 nan 8.250 nan 0.000 0.517 214 L N 1.137 122.337 121.223 -0.039 0.000 2.375 214 L HA 0.169 4.509 4.340 0.000 0.000 0.271 214 L C 0.553 177.471 176.870 0.081 0.000 1.107 214 L CA -0.215 54.598 54.840 -0.044 0.000 0.806 214 L CB 0.509 42.529 42.059 -0.065 0.000 1.146 214 L HN 0.128 nan 8.230 nan 0.000 0.447 215 H N 0.846 119.909 119.070 -0.012 0.000 2.581 215 H HA 0.197 4.753 4.556 0.000 0.000 0.369 215 H C -0.123 175.203 175.328 -0.004 0.000 1.351 215 H CA -0.627 55.420 56.048 -0.002 0.000 1.434 215 H CB 0.733 30.501 29.762 0.010 0.000 1.558 215 H HN 0.591 nan 8.280 nan 0.000 0.608 216 N N -0.124 118.657 118.700 0.135 0.000 2.408 216 N HA 0.162 4.902 4.740 0.000 0.000 0.260 216 N C -0.460 175.080 175.510 0.049 0.000 1.242 216 N CA -0.668 52.416 53.050 0.056 0.000 0.959 216 N CB 0.853 39.360 38.487 0.035 0.000 1.201 216 N HN 0.207 nan 8.380 nan 0.000 0.511 217 L N 1.068 122.268 121.223 -0.039 0.000 2.483 217 L HA 0.026 4.367 4.340 0.000 0.000 0.275 217 L C 1.032 177.974 176.870 0.120 0.000 1.220 217 L CA -0.226 54.543 54.840 -0.118 0.000 0.833 217 L CB 0.081 41.775 42.059 -0.608 0.000 1.102 217 L HN 0.608 nan 8.230 nan 0.000 0.490 218 N N 1.140 120.000 118.700 0.267 0.000 2.374 218 N HA -0.102 4.638 4.740 0.000 0.000 0.269 218 N C 0.987 176.713 175.510 0.360 0.000 1.310 218 N CA 0.322 53.580 53.050 0.347 0.000 0.877 218 N CB 0.869 39.651 38.487 0.491 0.000 1.096 218 N HN 0.686 nan 8.380 nan 0.000 0.484 219 S N 2.917 118.711 115.700 0.156 0.000 2.547 219 S HA -0.043 4.427 4.470 0.000 0.000 0.235 219 S C 1.205 175.789 174.600 -0.027 0.000 0.980 219 S CA 0.309 58.560 58.200 0.086 0.000 0.941 219 S CB 0.045 63.263 63.200 0.030 0.000 0.763 219 S HN 0.578 nan 8.310 nan 0.000 0.532 220 N N 0.223 118.825 118.700 -0.164 0.000 2.354 220 N HA 0.029 4.769 4.740 0.000 0.000 0.179 220 N C 0.672 175.862 175.510 -0.534 0.000 1.021 220 N CA 0.983 53.751 53.050 -0.470 0.000 0.887 220 N CB -0.057 37.893 38.487 -0.895 0.000 0.974 220 N HN 0.635 nan 8.380 nan 0.000 0.437 221 W N -0.551 120.666 121.300 -0.139 0.000 2.873 221 W HA 0.290 4.950 4.660 0.001 0.000 0.282 221 W C -0.116 176.038 176.519 -0.609 0.000 1.118 221 W CA -0.212 56.871 57.345 -0.436 0.000 1.480 221 W CB 0.089 29.122 29.460 -0.713 0.000 0.954 221 W HN -0.179 nan 8.180 nan 0.000 0.591 222 F N 0.789 120.853 119.950 0.189 0.000 2.556 222 F HA 0.494 5.021 4.527 0.000 0.000 0.327 222 F C -2.013 173.821 175.800 0.056 0.000 1.059 222 F CA -2.732 55.331 58.000 0.106 0.000 0.953 222 F CB -0.039 39.017 39.000 0.094 0.000 1.227 222 F HN -0.468 nan 8.300 nan 0.000 0.478 223 P HA 0.213 nan 4.420 nan 0.000 0.272 223 P C -0.913 176.457 177.300 0.117 0.000 1.223 223 P CA -0.375 62.800 63.100 0.125 0.000 0.784 223 P CB 0.514 32.274 31.700 0.101 0.000 0.923 224 A N 2.223 125.086 122.820 0.072 0.000 2.498 224 A HA 0.423 4.744 4.320 0.000 0.000 0.239 224 A C 1.460 179.073 177.584 0.049 0.000 1.068 224 A CA 0.716 52.786 52.037 0.055 0.000 0.766 224 A CB -1.320 17.698 19.000 0.032 0.000 1.003 224 A HN 0.896 nan 8.150 nan 0.000 0.497 225 G N 1.350 110.175 108.800 0.041 0.000 2.157 225 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 225 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 225 G C 0.420 175.339 174.900 0.031 0.000 0.979 225 G CA 0.337 45.456 45.100 0.032 0.000 0.650 225 G HN 1.169 nan 8.290 nan 0.000 0.529 226 S N 1.287 117.010 115.700 0.039 0.000 2.531 226 S HA 0.483 4.954 4.470 0.000 0.000 0.279 226 S C 0.448 175.030 174.600 -0.030 0.000 1.305 226 S CA -0.053 58.155 58.200 0.014 0.000 1.058 226 S CB 1.197 64.416 63.200 0.032 0.000 0.899 226 S HN 0.329 nan 8.310 nan 0.000 0.493 227 K N 3.835 124.217 120.400 -0.030 0.000 2.164 227 K HA 0.420 4.740 4.320 0.000 0.000 0.258 227 K C -2.553 174.021 176.600 -0.042 0.000 0.951 227 K CA -2.462 53.808 56.287 -0.029 0.000 0.844 227 K CB 1.233 33.723 32.500 -0.017 0.000 1.099 227 K HN 0.348 nan 8.250 nan 0.000 0.435 228 P HA -0.024 nan 4.420 nan 0.000 0.268 228 P C -0.306 177.060 177.300 0.111 0.000 1.205 228 P CA -0.263 62.843 63.100 0.010 0.000 0.771 228 P CB 0.283 32.053 31.700 0.116 0.000 0.858 229 F N 4.914 124.860 119.950 -0.005 0.000 2.504 229 F HA 0.243 4.770 4.527 0.000 0.000 0.369 229 F C -0.327 175.536 175.800 0.105 0.000 1.082 229 F CA -0.703 57.312 58.000 0.024 0.000 1.216 229 F CB -0.054 38.979 39.000 0.055 0.000 1.108 229 F HN 0.113 nan 8.300 nan 0.000 0.554 230 I N 8.574 128.969 120.570 -0.293 0.000 2.436 230 I HA 0.216 4.386 4.170 0.000 0.000 0.289 230 I C -1.150 174.713 176.117 -0.423 0.000 1.010 230 I CA -0.796 60.319 61.300 -0.309 0.000 1.098 230 I CB 1.163 39.085 38.000 -0.129 0.000 1.266 230 I HN 0.575 nan 8.210 nan 0.000 0.434 231 Y N 3.292 123.269 120.300 -0.540 0.000 2.361 231 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 231 Y C -0.693 175.118 175.900 -0.149 0.000 0.965 231 Y CA -1.237 56.642 58.100 -0.367 0.000 1.091 231 Y CB 0.913 39.104 38.460 -0.448 0.000 1.182 231 Y HN 0.498 nan 8.280 nan 0.000 0.450 232 Q N 2.534 122.345 119.800 0.018 0.000 2.271 232 Q HA 0.225 4.565 4.340 0.000 0.000 0.258 232 Q C -0.622 175.390 176.000 0.020 0.000 0.936 232 Q CA -0.803 54.981 55.803 -0.031 0.000 0.909 232 Q CB 2.149 30.863 28.738 -0.041 0.000 1.253 232 Q HN 0.702 nan 8.270 nan 0.000 0.440 233 E N 3.062 123.271 120.200 0.015 0.000 1.944 233 E HA 0.135 4.485 4.350 0.000 0.000 0.272 233 E C -1.299 175.322 176.600 0.036 0.000 1.195 233 E CA -0.144 56.332 56.400 0.126 0.000 0.926 233 E CB 0.347 30.128 29.700 0.134 0.000 1.051 233 E HN 0.320 nan 8.360 nan 0.000 0.404 234 V N 7.004 126.957 119.914 0.064 0.000 2.376 234 V HA 0.278 4.398 4.120 0.000 0.000 0.287 234 V C 0.217 176.339 176.094 0.046 0.000 1.015 234 V CA -0.674 61.577 62.300 -0.082 0.000 0.834 234 V CB 1.405 33.084 31.823 -0.240 0.000 1.001 234 V HN 0.561 nan 8.190 nan 0.000 0.428 235 I N 4.239 124.726 120.570 -0.138 0.000 2.329 235 I HA 0.201 4.371 4.170 0.000 0.000 0.295 235 I C -0.074 175.985 176.117 -0.097 0.000 1.109 235 I CA 0.438 61.566 61.300 -0.287 0.000 1.297 235 I CB 0.268 37.937 38.000 -0.552 0.000 1.433 235 I HN 0.581 nan 8.210 nan 0.000 0.509 236 D N 7.864 128.286 120.400 0.035 0.000 2.432 236 D HA 0.405 5.045 4.640 0.000 0.000 0.265 236 D C -0.422 175.920 176.300 0.070 0.000 1.160 236 D CA -0.289 53.737 54.000 0.044 0.000 0.911 236 D CB 0.538 41.380 40.800 0.071 0.000 1.052 236 D HN 0.251 nan 8.370 nan 0.000 0.508 237 L N 0.911 122.158 121.223 0.040 0.000 2.472 237 L HA 0.674 5.015 4.340 0.000 0.000 0.256 237 L C 1.760 178.658 176.870 0.046 0.000 1.111 237 L CA -1.057 53.819 54.840 0.060 0.000 0.800 237 L CB 0.568 42.653 42.059 0.042 0.000 1.286 237 L HN 0.270 nan 8.230 nan 0.000 0.479 238 G N -1.232 107.597 108.800 0.049 0.000 2.712 238 G HA2 0.356 4.316 3.960 0.000 0.000 0.258 238 G HA3 0.356 4.316 3.960 0.000 0.000 0.258 238 G C 0.689 175.601 174.900 0.021 0.000 1.241 238 G CA 0.133 45.255 45.100 0.036 0.000 0.923 238 G HN 1.114 nan 8.290 nan 0.000 0.548 239 G N -1.239 107.571 108.800 0.018 0.000 2.182 239 G HA2 -0.169 3.792 3.960 0.000 0.000 0.248 239 G HA3 -0.169 3.792 3.960 0.000 0.000 0.248 239 G C -0.006 174.904 174.900 0.018 0.000 1.042 239 G CA 0.661 45.770 45.100 0.014 0.000 0.775 239 G HN 0.787 nan 8.290 nan 0.000 0.501 240 E N -0.924 119.289 120.200 0.021 0.000 2.383 240 E HA 0.383 4.733 4.350 0.000 0.000 0.275 240 E C -1.559 175.057 176.600 0.026 0.000 0.918 240 E CA -1.673 54.745 56.400 0.030 0.000 0.764 240 E CB 2.267 31.986 29.700 0.031 0.000 1.252 240 E HN 0.040 nan 8.360 nan 0.000 0.449 241 P HA -0.038 nan 4.420 nan 0.000 0.220 241 P C 0.289 177.599 177.300 0.017 0.000 1.148 241 P CA 0.994 64.106 63.100 0.020 0.000 0.803 241 P CB 0.471 32.182 31.700 0.019 0.000 0.782 242 I N 0.421 121.002 120.570 0.018 0.000 2.325 242 I HA 0.133 4.303 4.170 0.000 0.000 0.291 242 I C 0.323 176.469 176.117 0.048 0.000 1.019 242 I CA -0.637 60.682 61.300 0.032 0.000 1.302 242 I CB 0.833 38.849 38.000 0.027 0.000 1.401 242 I HN -0.255 nan 8.210 nan 0.000 0.485 243 K N 3.469 123.897 120.400 0.046 0.000 2.156 243 K HA 0.295 4.615 4.320 0.000 0.000 0.254 243 K C 0.964 177.607 176.600 0.072 0.000 0.950 243 K CA -0.576 55.729 56.287 0.031 0.000 0.849 243 K CB 1.476 33.963 32.500 -0.021 0.000 1.100 243 K HN 0.571 nan 8.250 nan 0.000 0.434 244 S N -0.069 115.665 115.700 0.057 0.000 2.423 244 S HA -0.196 4.274 4.470 0.000 0.000 0.231 244 S C 1.713 176.229 174.600 -0.140 0.000 1.014 244 S CA 1.340 59.600 58.200 0.100 0.000 0.965 244 S CB -0.580 62.710 63.200 0.150 0.000 0.785 244 S HN 0.623 nan 8.310 nan 0.000 0.495 245 S N 2.069 117.478 115.700 -0.485 0.000 2.440 245 S HA -0.149 4.321 4.470 0.000 0.000 0.238 245 S C 1.237 175.413 174.600 -0.707 0.000 1.010 245 S CA 1.159 58.602 58.200 -1.262 0.000 0.972 245 S CB -0.718 62.060 63.200 -0.704 0.000 0.774 245 S HN 0.467 nan 8.310 nan 0.000 0.501 246 D N 0.558 120.779 120.400 -0.297 0.000 2.309 246 D HA -0.033 4.608 4.640 0.000 0.000 0.212 246 D C 0.609 176.698 176.300 -0.352 0.000 0.968 246 D CA 0.942 54.774 54.000 -0.280 0.000 0.882 246 D CB -0.252 40.370 40.800 -0.297 0.000 0.918 246 D HN 0.646 nan 8.370 nan 0.000 0.503 247 Y N -1.228 119.022 120.300 -0.084 0.000 2.467 247 Y HA 0.126 4.676 4.550 0.000 0.000 0.250 247 Y C 1.454 177.506 175.900 0.253 0.000 1.155 247 Y CA -0.465 57.680 58.100 0.074 0.000 1.249 247 Y CB 0.011 38.524 38.460 0.088 0.000 1.146 247 Y HN -0.173 nan 8.280 nan 0.000 0.524 248 F N 0.093 120.174 119.950 0.218 0.000 2.250 248 F HA -0.117 4.410 4.527 0.000 0.000 0.301 248 F C 2.314 178.284 175.800 0.284 0.000 1.077 248 F CA 1.046 59.180 58.000 0.224 0.000 1.348 248 F CB -1.309 37.770 39.000 0.131 0.000 1.040 248 F HN 0.128 nan 8.300 nan 0.000 0.509 249 G N -0.312 108.713 108.800 0.375 0.000 2.448 249 G HA2 -0.236 3.725 3.960 0.000 0.000 0.219 249 G HA3 -0.236 3.725 3.960 0.000 0.000 0.219 249 G C 1.590 176.628 174.900 0.230 0.000 1.127 249 G CA 0.671 45.941 45.100 0.284 0.000 0.766 249 G HN 0.278 nan 8.290 nan 0.000 0.552 250 N N 0.504 119.326 118.700 0.203 0.000 2.405 250 N HA 0.233 4.973 4.740 0.000 0.000 0.175 250 N C 1.147 176.651 175.510 -0.009 0.000 1.051 250 N CA 1.008 54.112 53.050 0.091 0.000 0.899 250 N CB 0.897 39.458 38.487 0.124 0.000 1.000 250 N HN 0.478 nan 8.380 nan 0.000 0.451 251 G N -0.343 108.525 108.800 0.114 0.000 2.356 251 G HA2 0.076 4.036 3.960 0.000 0.000 0.266 251 G HA3 0.076 4.036 3.960 0.000 0.000 0.266 251 G C -1.287 173.819 174.900 0.343 0.000 1.312 251 G CA -0.919 44.179 45.100 -0.003 0.000 0.922 251 G HN -0.017 nan 8.290 nan 0.000 0.480 252 R N -0.907 119.745 120.500 0.253 0.000 2.649 252 R HA 0.610 4.950 4.340 0.000 0.000 0.270 252 R C 0.046 176.477 176.300 0.218 0.000 1.105 252 R CA 0.025 56.271 56.100 0.243 0.000 1.193 252 R CB 1.283 31.712 30.300 0.216 0.000 1.120 252 R HN 1.053 nan 8.270 nan 0.000 0.561 253 V N -2.599 117.452 119.914 0.228 0.000 2.876 253 V HA 0.413 4.533 4.120 0.000 0.000 0.312 253 V C 0.026 176.240 176.094 0.200 0.000 1.085 253 V CA -1.140 61.296 62.300 0.227 0.000 0.945 253 V CB 1.800 33.799 31.823 0.295 0.000 1.017 253 V HN 0.916 nan 8.190 nan 0.000 0.428 254 T N -0.095 114.591 114.554 0.221 0.000 2.853 254 T HA 0.370 4.720 4.350 0.000 0.000 0.298 254 T C -0.082 174.705 174.700 0.145 0.000 0.978 254 T CA 0.075 62.307 62.100 0.219 0.000 1.152 254 T CB 0.793 69.828 68.868 0.279 0.000 0.914 254 T HN 1.022 nan 8.240 nan 0.000 0.539 255 E N 2.528 122.700 120.200 -0.048 0.000 1.986 255 E HA 0.306 4.656 4.350 0.000 0.000 0.264 255 E C -0.371 176.029 176.600 -0.334 0.000 1.023 255 E CA -1.109 55.219 56.400 -0.120 0.000 0.834 255 E CB -0.511 29.097 29.700 -0.153 0.000 1.111 255 E HN 0.671 nan 8.360 nan 0.000 0.417 256 F N 2.523 122.408 119.950 -0.108 0.000 2.502 256 F HA 0.020 4.547 4.527 0.000 0.000 0.298 256 F C 1.648 177.361 175.800 -0.145 0.000 1.111 256 F CA 0.740 58.677 58.000 -0.106 0.000 1.445 256 F CB 0.222 39.249 39.000 0.045 0.000 1.081 256 F HN 0.380 nan 8.300 nan 0.000 0.558 257 K N -1.160 119.203 120.400 -0.062 0.000 2.288 257 K HA -0.171 4.149 4.320 0.000 0.000 0.201 257 K C 1.685 178.124 176.600 -0.270 0.000 1.048 257 K CA 0.804 57.043 56.287 -0.079 0.000 0.956 257 K CB -0.320 32.180 32.500 -0.001 0.000 0.746 257 K HN 0.248 nan 8.250 nan 0.000 0.461 258 Y N 1.474 121.323 120.300 -0.751 0.000 2.070 258 Y HA -0.226 4.324 4.550 0.000 0.000 0.280 258 Y C 2.404 178.206 175.900 -0.163 0.000 1.148 258 Y CA 2.083 59.775 58.100 -0.680 0.000 1.125 258 Y CB -0.663 37.379 38.460 -0.697 0.000 0.975 258 Y HN 0.039 nan 8.280 nan 0.000 0.492 259 G N -0.890 107.898 108.800 -0.020 0.000 2.421 259 G HA2 -0.141 3.820 3.960 0.000 0.000 0.217 259 G HA3 -0.141 3.820 3.960 0.000 0.000 0.217 259 G C 1.729 176.648 174.900 0.032 0.000 1.143 259 G CA 0.719 45.831 45.100 0.020 0.000 0.784 259 G HN 0.610 nan 8.290 nan 0.000 0.541 260 A N 0.897 123.751 122.820 0.057 0.000 1.898 260 A HA 0.056 4.376 4.320 0.000 0.000 0.216 260 A C 2.292 179.939 177.584 0.105 0.000 1.181 260 A CA 1.781 53.878 52.037 0.101 0.000 0.620 260 A CB -0.258 18.822 19.000 0.133 0.000 0.819 260 A HN 0.349 nan 8.150 nan 0.000 0.442 261 K N -1.039 119.450 120.400 0.150 0.000 2.116 261 K HA 0.027 4.347 4.320 0.000 0.000 0.203 261 K C 1.842 178.460 176.600 0.029 0.000 1.052 261 K CA 0.942 57.366 56.287 0.228 0.000 0.952 261 K CB -0.249 32.546 32.500 0.492 0.000 0.729 261 K HN 0.343 nan 8.250 nan 0.000 0.446 262 L N 0.940 122.100 121.223 -0.105 0.000 2.083 262 L HA -0.049 4.291 4.340 0.000 0.000 0.209 262 L C 2.048 178.721 176.870 -0.329 0.000 1.083 262 L CA 1.769 56.338 54.840 -0.451 0.000 0.752 262 L CB -0.882 40.880 42.059 -0.496 0.000 0.899 262 L HN 0.181 nan 8.230 nan 0.000 0.433 263 G N -2.063 106.628 108.800 -0.182 0.000 2.402 263 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 263 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 263 G C 1.435 176.168 174.900 -0.279 0.000 1.162 263 G CA 1.124 46.102 45.100 -0.203 0.000 0.777 263 G HN 0.417 nan 8.290 nan 0.000 0.539 264 T N 0.872 115.338 114.554 -0.146 0.000 2.746 264 T HA -0.095 4.255 4.350 0.000 0.000 0.267 264 T C 2.548 177.189 174.700 -0.099 0.000 1.039 264 T CA 1.212 63.276 62.100 -0.060 0.000 1.142 264 T CB -0.218 68.737 68.868 0.145 0.000 0.866 264 T HN 0.067 nan 8.240 nan 0.000 0.444 265 V N 1.887 121.717 119.914 -0.139 0.000 2.307 265 V HA -0.113 4.008 4.120 0.000 0.000 0.245 265 V C 2.486 178.404 176.094 -0.293 0.000 1.045 265 V CA 1.188 63.370 62.300 -0.196 0.000 1.024 265 V CB -0.541 31.090 31.823 -0.321 0.000 0.651 265 V HN 0.427 nan 8.190 nan 0.000 0.449 266 I N 0.063 120.412 120.570 -0.369 0.000 2.394 266 I HA -0.155 4.015 4.170 0.000 0.000 0.251 266 I C 2.473 178.408 176.117 -0.303 0.000 1.136 266 I CA 1.535 62.622 61.300 -0.355 0.000 1.425 266 I CB -1.214 36.574 38.000 -0.353 0.000 1.079 266 I HN 0.319 nan 8.210 nan 0.000 0.425 267 R N 1.074 121.343 120.500 -0.385 0.000 2.276 267 R HA -0.003 4.338 4.340 0.000 0.000 0.203 267 R C 0.330 176.457 176.300 -0.287 0.000 1.017 267 R CA 0.037 55.836 56.100 -0.501 0.000 1.010 267 R CB 0.027 29.643 30.300 -1.140 0.000 0.900 267 R HN 0.269 nan 8.270 nan 0.000 0.469 268 K N -0.762 119.540 120.400 -0.164 0.000 3.117 268 K HA -0.173 4.148 4.320 0.000 0.000 0.269 268 K C -0.837 175.882 176.600 0.199 0.000 1.098 268 K CA 0.500 56.781 56.287 -0.009 0.000 0.785 268 K CB -1.049 31.440 32.500 -0.019 0.000 1.242 268 K HN 0.138 nan 8.250 nan 0.000 0.491 269 W N 0.557 121.845 121.300 -0.020 0.000 2.260 269 W HA 0.288 4.949 4.660 0.002 0.000 0.366 269 W C 1.493 178.023 176.519 0.019 0.000 1.315 269 W CA -1.122 56.222 57.345 -0.001 0.000 1.458 269 W CB -0.113 29.348 29.460 0.003 0.000 1.255 269 W HN 0.223 nan 8.180 nan 0.000 0.671 270 N N 0.073 118.908 118.700 0.226 0.000 2.678 270 N HA -0.223 4.517 4.740 0.000 0.000 0.249 270 N C 0.773 176.362 175.510 0.132 0.000 1.119 270 N CA 2.167 55.299 53.050 0.137 0.000 0.718 270 N CB -1.113 37.468 38.487 0.157 0.000 1.060 270 N HN 0.893 nan 8.380 nan 0.000 0.552 271 G N -1.717 107.160 108.800 0.127 0.000 2.153 271 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 271 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 271 G C -0.218 174.774 174.900 0.154 0.000 0.994 271 G CA 0.586 45.758 45.100 0.119 0.000 0.698 271 G HN 0.537 nan 8.290 nan 0.000 0.521 272 E N 0.458 120.748 120.200 0.151 0.000 2.349 272 E HA 0.530 4.880 4.350 0.000 0.000 0.265 272 E C 0.639 177.183 176.600 -0.094 0.000 1.064 272 E CA 0.134 56.623 56.400 0.149 0.000 0.886 272 E CB 1.147 30.955 29.700 0.180 0.000 1.036 272 E HN 0.775 nan 8.360 nan 0.000 0.413 273 K N 0.460 120.659 120.400 -0.336 0.000 2.527 273 K HA 0.366 4.686 4.320 0.000 0.000 0.260 273 K C 0.606 177.002 176.600 -0.339 0.000 0.937 273 K CA -0.750 55.299 56.287 -0.397 0.000 0.826 273 K CB 1.127 33.337 32.500 -0.483 0.000 1.359 273 K HN 0.195 nan 8.250 nan 0.000 0.434 274 M N 1.176 120.612 119.600 -0.274 0.000 2.260 274 M HA -0.185 4.295 4.480 0.000 0.000 0.261 274 M C 1.730 178.018 176.300 -0.020 0.000 1.066 274 M CA 2.210 57.363 55.300 -0.245 0.000 1.082 274 M CB -0.428 31.991 32.600 -0.303 0.000 1.388 274 M HN 0.883 nan 8.290 nan 0.000 0.419 275 S N -0.551 115.151 115.700 0.002 0.000 2.447 275 S HA -0.135 4.335 4.470 0.000 0.000 0.233 275 S C 1.463 176.282 174.600 0.366 0.000 1.006 275 S CA 0.692 59.044 58.200 0.254 0.000 0.957 275 S CB -0.635 62.647 63.200 0.136 0.000 0.773 275 S HN 0.437 nan 8.310 nan 0.000 0.507 276 Y N 1.602 121.993 120.300 0.152 0.000 2.616 276 Y HA 0.322 4.872 4.550 0.000 0.000 0.296 276 Y C 1.632 177.690 175.900 0.264 0.000 1.154 276 Y CA -0.739 57.469 58.100 0.179 0.000 1.325 276 Y CB -0.762 37.828 38.460 0.216 0.000 1.007 276 Y HN 0.314 nan 8.280 nan 0.000 0.542 277 L N -0.127 121.223 121.223 0.212 0.000 2.627 277 L HA -0.028 4.312 4.340 0.000 0.000 0.233 277 L C 2.201 178.924 176.870 -0.244 0.000 1.144 277 L CA 0.240 55.041 54.840 -0.064 0.000 0.892 277 L CB -0.186 41.601 42.059 -0.452 0.000 1.039 277 L HN -0.069 nan 8.230 nan 0.000 0.442 278 K N 2.079 122.160 120.400 -0.531 0.000 2.152 278 K HA -0.183 4.137 4.320 0.000 0.000 0.206 278 K C 1.352 177.612 176.600 -0.567 0.000 1.048 278 K CA 1.671 57.249 56.287 -1.180 0.000 0.933 278 K CB -0.093 31.839 32.500 -0.948 0.000 0.721 278 K HN 0.425 nan 8.250 nan 0.000 0.447 279 N N -0.605 117.979 118.700 -0.195 0.000 2.282 279 N HA -0.067 4.673 4.740 0.000 0.000 0.240 279 N C -0.498 175.036 175.510 0.039 0.000 1.182 279 N CA -0.536 52.454 53.050 -0.101 0.000 0.874 279 N CB -0.639 37.808 38.487 -0.066 0.000 1.126 279 N HN 0.279 nan 8.380 nan 0.000 0.516 280 W N 1.629 122.732 121.300 -0.329 0.000 2.293 280 W HA 0.284 4.944 4.660 0.000 0.000 0.342 280 W C 0.477 176.659 176.519 -0.562 0.000 1.274 280 W CA 2.298 59.202 57.345 -0.736 0.000 1.290 280 W CB 0.399 29.350 29.460 -0.849 0.000 1.176 280 W HN 0.427 nan 8.180 nan 0.000 0.570 281 G N 3.897 111.917 108.800 -1.300 0.000 2.317 281 G HA2 -0.267 3.693 3.960 0.000 0.000 0.196 281 G HA3 -0.267 3.693 3.960 0.000 0.000 0.196 281 G C 0.239 174.627 174.900 -0.853 0.000 1.255 281 G CA 0.045 44.491 45.100 -1.090 0.000 1.243 281 G HN 0.450 nan 8.290 nan 0.000 0.535 282 E N 0.781 120.790 120.200 -0.319 0.000 2.265 282 E HA 0.104 4.454 4.350 0.000 0.000 0.196 282 E C 2.445 178.918 176.600 -0.212 0.000 0.996 282 E CA 1.460 57.774 56.400 -0.143 0.000 0.832 282 E CB -0.444 29.272 29.700 0.027 0.000 0.756 282 E HN 0.769 nan 8.360 nan 0.000 0.491 283 G N -0.302 108.369 108.800 -0.214 0.000 2.498 283 G HA2 -0.217 3.744 3.960 0.000 0.000 0.219 283 G HA3 -0.217 3.744 3.960 0.000 0.000 0.219 283 G C 0.449 175.189 174.900 -0.267 0.000 1.119 283 G CA 0.248 45.243 45.100 -0.174 0.000 0.766 283 G HN 0.263 nan 8.290 nan 0.000 0.552 284 W N -0.100 120.754 121.300 -0.743 0.000 3.330 284 W HA 0.444 5.104 4.660 -0.000 0.000 0.348 284 W C 1.621 177.728 176.519 -0.687 0.000 1.205 284 W CA -0.275 56.552 57.345 -0.864 0.000 1.841 284 W CB 0.093 28.656 29.460 -1.495 0.000 1.084 284 W HN 0.285 nan 8.180 nan 0.000 0.665 285 G N -0.575 108.048 108.800 -0.294 0.000 2.143 285 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 285 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 285 G C 0.045 175.022 174.900 0.128 0.000 0.981 285 G CA -0.446 44.610 45.100 -0.073 0.000 0.665 285 G HN -0.003 nan 8.290 nan 0.000 0.528 286 F N 0.379 120.286 119.950 -0.071 0.000 2.375 286 F HA 0.604 5.131 4.527 0.000 0.000 0.313 286 F C 1.467 177.323 175.800 0.094 0.000 1.176 286 F CA -1.347 56.628 58.000 -0.042 0.000 1.142 286 F CB 0.236 39.077 39.000 -0.265 0.000 1.275 286 F HN 0.339 nan 8.300 nan 0.000 0.544 287 V N -0.506 119.648 119.914 0.400 0.000 3.376 287 V HA 0.286 4.406 4.120 0.000 0.000 0.303 287 V C -2.491 173.783 176.094 0.299 0.000 1.100 287 V CA -1.852 60.667 62.300 0.365 0.000 1.126 287 V CB -0.436 31.635 31.823 0.414 0.000 1.085 287 V HN 0.521 nan 8.190 nan 0.000 0.480 288 P HA 0.063 nan 4.420 nan 0.000 0.264 288 P C 0.984 178.239 177.300 -0.074 0.000 1.183 288 P CA 0.730 63.842 63.100 0.020 0.000 0.763 288 P CB 0.733 32.347 31.700 -0.143 0.000 0.807 289 S N 2.898 118.542 115.700 -0.094 0.000 2.387 289 S HA -0.221 4.249 4.470 0.000 0.000 0.230 289 S C 1.348 175.735 174.600 -0.354 0.000 1.035 289 S CA 2.064 59.977 58.200 -0.478 0.000 1.014 289 S CB -0.902 62.127 63.200 -0.285 0.000 0.836 289 S HN 0.624 nan 8.310 nan 0.000 0.466 290 D N -0.316 119.943 120.400 -0.236 0.000 2.371 290 D HA -0.036 4.605 4.640 0.000 0.000 0.221 290 D C 1.426 177.584 176.300 -0.236 0.000 0.986 290 D CA 0.430 54.301 54.000 -0.215 0.000 0.899 290 D CB -0.226 40.452 40.800 -0.205 0.000 0.902 290 D HN 0.286 nan 8.370 nan 0.000 0.530 291 R N -0.191 120.139 120.500 -0.284 0.000 2.535 291 R HA 0.483 4.823 4.340 0.000 0.000 0.323 291 R C -0.044 176.198 176.300 -0.097 0.000 0.979 291 R CA -0.197 55.743 56.100 -0.266 0.000 1.120 291 R CB 0.664 30.528 30.300 -0.727 0.000 1.306 291 R HN 0.193 nan 8.270 nan 0.000 0.540 292 A N 1.337 124.080 122.820 -0.129 0.000 2.312 292 A HA 0.599 4.919 4.320 0.000 0.000 0.328 292 A C -0.693 176.862 177.584 -0.048 0.000 1.158 292 A CA -0.459 51.526 52.037 -0.088 0.000 0.821 292 A CB 1.050 19.925 19.000 -0.208 0.000 1.170 292 A HN 0.128 nan 8.150 nan 0.000 0.490 293 L N 4.378 125.600 121.223 -0.001 0.000 2.372 293 L HA 0.598 4.939 4.340 0.000 0.000 0.273 293 L C -0.549 176.306 176.870 -0.025 0.000 0.989 293 L CA -0.423 54.434 54.840 0.028 0.000 0.841 293 L CB 0.871 42.945 42.059 0.024 0.000 1.225 293 L HN 0.700 nan 8.230 nan 0.000 0.414 294 V N 3.035 122.847 119.914 -0.170 0.000 2.850 294 V HA 0.844 4.965 4.120 0.000 0.000 0.315 294 V C -0.646 175.309 176.094 -0.230 0.000 1.064 294 V CA -0.562 61.443 62.300 -0.493 0.000 0.979 294 V CB 1.799 33.002 31.823 -1.033 0.000 1.039 294 V HN 0.709 nan 8.190 nan 0.000 0.452 295 F N -0.614 119.135 119.950 -0.334 0.000 2.744 295 F HA 0.728 5.255 4.527 0.000 0.000 0.311 295 F C -0.020 175.795 175.800 0.024 0.000 1.144 295 F CA -0.909 57.008 58.000 -0.139 0.000 0.938 295 F CB 0.694 39.618 39.000 -0.125 0.000 1.292 295 F HN 0.242 nan 8.300 nan 0.000 0.444 296 V N 0.107 120.154 119.914 0.222 0.000 2.379 296 V HA 0.035 4.155 4.120 0.000 0.000 0.243 296 V C 0.154 176.433 176.094 0.307 0.000 1.035 296 V CA 2.016 64.441 62.300 0.208 0.000 1.035 296 V CB -0.526 31.380 31.823 0.139 0.000 0.673 296 V HN 0.921 nan 8.190 nan 0.000 0.457 297 D N -0.496 120.168 120.400 0.441 0.000 2.596 297 D HA 0.314 4.955 4.640 0.000 0.000 0.234 297 D C -1.066 175.431 176.300 0.328 0.000 1.181 297 D CA -0.623 53.621 54.000 0.407 0.000 0.856 297 D CB 1.882 42.871 40.800 0.314 0.000 1.498 297 D HN 0.290 nan 8.370 nan 0.000 0.446 298 N N -1.713 117.087 118.700 0.166 0.000 2.761 298 N HA 0.121 4.861 4.740 0.000 0.000 0.283 298 N C 1.244 176.679 175.510 -0.125 0.000 1.377 298 N CA -0.505 52.503 53.050 -0.069 0.000 0.791 298 N CB 0.327 38.609 38.487 -0.340 0.000 1.540 298 N HN 0.580 nan 8.380 nan 0.000 0.539 299 H N -0.934 117.944 119.070 -0.319 0.000 2.422 299 H HA -0.077 4.479 4.556 0.000 0.000 0.298 299 H C -0.202 174.733 175.328 -0.655 0.000 1.098 299 H CA 1.621 57.230 56.048 -0.732 0.000 1.315 299 H CB -0.109 28.922 29.762 -1.219 0.000 1.382 299 H HN 0.552 nan 8.280 nan 0.000 0.523 300 D N 1.376 121.301 120.400 -0.793 0.000 2.146 300 D HA -0.123 4.517 4.640 0.000 0.000 0.209 300 D C 1.996 178.241 176.300 -0.091 0.000 0.973 300 D CA 1.376 55.110 54.000 -0.444 0.000 0.860 300 D CB -0.272 40.366 40.800 -0.269 0.000 1.015 300 D HN 0.549 nan 8.370 nan 0.000 0.465 301 N N 1.411 120.116 118.700 0.008 0.000 2.512 301 N HA -0.174 4.566 4.740 0.000 0.000 0.183 301 N C 1.488 177.087 175.510 0.148 0.000 1.073 301 N CA 0.696 53.823 53.050 0.129 0.000 0.911 301 N CB -0.722 37.897 38.487 0.220 0.000 0.964 301 N HN 0.352 nan 8.380 nan 0.000 0.447 302 Q N -0.917 118.945 119.800 0.104 0.000 2.482 302 Q HA 0.135 4.475 4.340 0.000 0.000 0.209 302 Q C 1.534 177.717 176.000 0.306 0.000 0.961 302 Q CA 0.467 56.386 55.803 0.192 0.000 0.945 302 Q CB 0.040 28.883 28.738 0.175 0.000 1.012 302 Q HN 0.273 nan 8.270 nan 0.000 0.515 303 R N -1.114 119.505 120.500 0.199 0.000 2.419 303 R HA 0.206 4.546 4.340 0.000 0.000 0.235 303 R C 0.597 177.091 176.300 0.322 0.000 0.899 303 R CA 0.626 56.879 56.100 0.254 0.000 1.048 303 R CB 1.053 31.363 30.300 0.017 0.000 1.182 303 R HN 0.449 nan 8.270 nan 0.000 0.544 304 G N -0.123 108.837 108.800 0.267 0.000 2.218 304 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 304 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 304 G C -0.020 174.966 174.900 0.144 0.000 0.994 304 G CA -0.337 44.890 45.100 0.211 0.000 0.637 304 G HN 0.322 nan 8.290 nan 0.000 0.505 305 H N 0.517 119.651 119.070 0.106 0.000 2.544 305 H HA 0.444 5.000 4.556 0.000 0.000 0.365 305 H C 1.451 176.789 175.328 0.017 0.000 1.268 305 H CA 0.754 56.856 56.048 0.090 0.000 1.400 305 H CB 1.000 30.878 29.762 0.193 0.000 1.538 305 H HN 1.143 nan 8.280 nan 0.000 0.597 306 G N 0.109 108.962 108.800 0.087 0.000 2.556 306 G HA2 -0.148 3.812 3.960 0.000 0.000 0.283 306 G HA3 -0.148 3.812 3.960 0.000 0.000 0.283 306 G C -0.545 174.309 174.900 -0.076 0.000 1.177 306 G CA 0.244 45.318 45.100 -0.043 0.000 0.978 306 G HN 0.945 nan 8.290 nan 0.000 0.554 307 A N -1.498 121.264 122.820 -0.097 0.000 2.475 307 A HA 0.980 5.300 4.320 0.000 0.000 0.301 307 A C 0.867 178.511 177.584 0.100 0.000 1.059 307 A CA 1.164 53.171 52.037 -0.050 0.000 0.710 307 A CB 1.248 20.151 19.000 -0.161 0.000 1.288 307 A HN 2.781 nan 8.150 nan 0.000 0.408 308 G N -0.045 108.819 108.800 0.108 0.000 3.675 308 G HA2 0.529 4.489 3.960 0.000 0.000 0.206 308 G HA3 0.529 4.489 3.960 0.000 0.000 0.206 308 G C 1.523 176.506 174.900 0.138 0.000 1.086 308 G CA 1.289 46.482 45.100 0.154 0.000 0.894 308 G HN 2.880 nan 8.290 nan 0.000 0.412 309 G N 0.192 109.069 108.800 0.129 0.000 2.553 309 G HA2 0.242 4.202 3.960 0.000 0.000 0.242 309 G HA3 0.242 4.202 3.960 0.000 0.000 0.242 309 G C 1.262 176.263 174.900 0.169 0.000 1.277 309 G CA 1.861 47.043 45.100 0.136 0.000 0.910 309 G HN 1.851 nan 8.290 nan 0.000 0.576 310 A N -0.497 122.446 122.820 0.206 0.000 2.066 310 A HA 0.269 4.589 4.320 0.000 0.000 0.218 310 A C 2.709 180.440 177.584 0.246 0.000 1.157 310 A CA 2.908 55.099 52.037 0.257 0.000 0.670 310 A CB -0.762 18.427 19.000 0.315 0.000 0.804 310 A HN 2.229 nan 8.150 nan 0.000 0.453 311 S N -0.204 115.641 115.700 0.242 0.000 2.447 311 S HA 0.025 4.496 4.470 0.000 0.000 0.233 311 S C 0.797 175.353 174.600 -0.073 0.000 1.006 311 S CA 0.061 58.243 58.200 -0.030 0.000 0.957 311 S CB -0.541 62.718 63.200 0.097 0.000 0.773 311 S HN 0.280 nan 8.310 nan 0.000 0.507 312 I N 2.961 123.562 120.570 0.052 0.000 2.741 312 I HA 0.100 4.270 4.170 0.000 0.000 0.288 312 I C 0.405 176.563 176.117 0.069 0.000 1.192 312 I CA -0.247 61.104 61.300 0.085 0.000 1.426 312 I CB -0.585 37.505 38.000 0.150 0.000 1.367 312 I HN 0.336 nan 8.210 nan 0.000 0.563 313 L N 6.937 128.220 121.223 0.100 0.000 2.334 313 L HA 0.403 4.743 4.340 0.000 0.000 0.277 313 L C 0.538 177.541 176.870 0.222 0.000 1.075 313 L CA -0.045 54.889 54.840 0.157 0.000 0.804 313 L CB 1.287 43.471 42.059 0.209 0.000 1.174 313 L HN 0.651 nan 8.230 nan 0.000 0.438 314 T N 0.507 115.074 114.554 0.022 0.000 2.864 314 T HA 0.237 4.588 4.350 0.000 0.000 0.289 314 T C 0.661 174.946 174.700 -0.692 0.000 1.082 314 T CA -0.488 61.422 62.100 -0.317 0.000 1.009 314 T CB 1.290 70.118 68.868 -0.067 0.000 1.234 314 T HN 0.448 nan 8.240 nan 0.000 0.526 315 F N -1.298 118.161 119.950 -0.818 0.000 2.307 315 F HA 0.018 4.546 4.527 0.001 0.000 0.301 315 F C 1.565 177.270 175.800 -0.159 0.000 1.076 315 F CA 0.723 58.416 58.000 -0.512 0.000 1.383 315 F CB -0.740 37.987 39.000 -0.455 0.000 1.055 315 F HN 0.542 nan 8.300 nan 0.000 0.526 316 W N 1.603 122.444 121.300 -0.765 0.000 2.374 316 W HA -0.097 4.564 4.660 0.001 0.000 0.288 316 W C 0.774 177.194 176.519 -0.165 0.000 1.218 316 W CA 0.936 57.983 57.345 -0.497 0.000 1.245 316 W CB -0.193 28.926 29.460 -0.567 0.000 1.126 316 W HN -0.010 nan 8.180 nan 0.000 0.545 317 D N 0.165 120.621 120.400 0.094 0.000 3.139 317 D HA 0.250 4.890 4.640 0.000 0.000 0.268 317 D C 1.392 177.812 176.300 0.200 0.000 1.322 317 D CA 0.237 54.307 54.000 0.117 0.000 0.940 317 D CB 0.286 41.136 40.800 0.083 0.000 1.050 317 D HN 0.035 nan 8.370 nan 0.000 0.503 318 A N 1.367 124.325 122.820 0.230 0.000 1.896 318 A HA -0.319 4.001 4.320 0.000 0.000 0.220 318 A C 2.208 179.975 177.584 0.305 0.000 1.206 318 A CA 1.631 53.872 52.037 0.341 0.000 0.647 318 A CB -0.400 18.682 19.000 0.138 0.000 0.828 318 A HN 0.322 nan 8.150 nan 0.000 0.455 319 R N -0.648 119.956 120.500 0.173 0.000 2.070 319 R HA -0.046 4.294 4.340 0.000 0.000 0.233 319 R C 2.081 178.474 176.300 0.154 0.000 1.137 319 R CA 1.720 57.909 56.100 0.148 0.000 0.945 319 R CB -0.368 29.984 30.300 0.087 0.000 0.845 319 R HN 0.550 nan 8.270 nan 0.000 0.430 320 L N -0.543 120.749 121.223 0.115 0.000 2.217 320 L HA -0.144 4.197 4.340 0.000 0.000 0.211 320 L C 2.204 179.127 176.870 0.088 0.000 1.107 320 L CA 0.735 55.602 54.840 0.046 0.000 0.783 320 L CB -0.436 41.614 42.059 -0.014 0.000 0.919 320 L HN 0.295 nan 8.230 nan 0.000 0.442 321 Y N 1.259 121.606 120.300 0.078 0.000 2.200 321 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 321 Y C 2.523 178.512 175.900 0.148 0.000 1.137 321 Y CA 1.527 59.697 58.100 0.117 0.000 1.163 321 Y CB -0.047 38.538 38.460 0.208 0.000 0.988 321 Y HN -0.023 nan 8.280 nan 0.000 0.518 322 K N -0.575 119.979 120.400 0.257 0.000 2.097 322 K HA -0.199 4.121 4.320 0.000 0.000 0.206 322 K C 2.207 178.795 176.600 -0.020 0.000 1.049 322 K CA 1.709 58.142 56.287 0.244 0.000 0.933 322 K CB -0.199 32.586 32.500 0.475 0.000 0.717 322 K HN 0.386 nan 8.250 nan 0.000 0.442 323 M N -0.001 119.491 119.600 -0.180 0.000 2.132 323 M HA -0.143 4.338 4.480 0.000 0.000 0.263 323 M C 2.395 178.460 176.300 -0.392 0.000 1.065 323 M CA 1.457 56.421 55.300 -0.561 0.000 1.122 323 M CB -0.277 32.124 32.600 -0.333 0.000 1.365 323 M HN 0.218 nan 8.290 nan 0.000 0.411 324 A N -0.374 122.273 122.820 -0.289 0.000 1.873 324 A HA -0.103 4.218 4.320 0.000 0.000 0.215 324 A C 2.120 179.600 177.584 -0.174 0.000 1.186 324 A CA 1.487 53.367 52.037 -0.261 0.000 0.616 324 A CB -0.944 17.920 19.000 -0.226 0.000 0.823 324 A HN 0.314 nan 8.150 nan 0.000 0.442 325 V N -0.043 119.714 119.914 -0.262 0.000 2.407 325 V HA -0.161 3.959 4.120 0.000 0.000 0.248 325 V C 2.752 178.808 176.094 -0.063 0.000 1.055 325 V CA 1.853 64.034 62.300 -0.198 0.000 1.049 325 V CB -1.311 30.303 31.823 -0.349 0.000 0.662 325 V HN 0.621 nan 8.190 nan 0.000 0.455 326 G N -0.968 107.788 108.800 -0.074 0.000 2.402 326 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 326 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 326 G C 1.556 176.490 174.900 0.058 0.000 1.162 326 G CA 0.862 45.956 45.100 -0.009 0.000 0.777 326 G HN 0.493 nan 8.290 nan 0.000 0.539 327 F N 0.943 120.854 119.950 -0.066 0.000 2.134 327 F HA 0.007 4.534 4.527 0.001 0.000 0.299 327 F C 2.607 178.465 175.800 0.097 0.000 1.097 327 F CA 1.994 59.971 58.000 -0.039 0.000 1.264 327 F CB -0.089 38.610 39.000 -0.502 0.000 1.001 327 F HN 0.154 nan 8.300 nan 0.000 0.479 328 M N -0.285 119.421 119.600 0.176 0.000 2.065 328 M HA -0.215 4.265 4.480 0.000 0.000 0.259 328 M C 1.782 178.163 176.300 0.136 0.000 1.069 328 M CA 1.770 57.227 55.300 0.262 0.000 1.110 328 M CB -0.360 32.404 32.600 0.273 0.000 1.328 328 M HN 0.209 nan 8.290 nan 0.000 0.405 329 L N 0.533 121.792 121.223 0.059 0.000 2.275 329 L HA -0.037 4.303 4.340 0.000 0.000 0.215 329 L C 2.685 179.623 176.870 0.112 0.000 1.119 329 L CA 1.814 56.679 54.840 0.041 0.000 0.790 329 L CB -1.893 40.170 42.059 0.006 0.000 0.919 329 L HN 0.445 nan 8.230 nan 0.000 0.443 330 A N -2.619 120.256 122.820 0.092 0.000 2.030 330 A HA -0.077 4.243 4.320 0.000 0.000 0.215 330 A C 1.262 179.090 177.584 0.406 0.000 1.164 330 A CA 0.118 52.299 52.037 0.241 0.000 0.697 330 A CB -0.491 18.472 19.000 -0.062 0.000 0.827 330 A HN 0.364 nan 8.150 nan 0.000 0.457 331 H N 1.111 120.261 119.070 0.133 0.000 2.722 331 H HA 0.145 4.702 4.556 0.000 0.000 0.328 331 H C -1.626 173.789 175.328 0.144 0.000 1.067 331 H CA -1.208 54.873 56.048 0.056 0.000 1.447 331 H CB 1.419 31.082 29.762 -0.166 0.000 1.469 331 H HN 0.130 nan 8.280 nan 0.000 0.544 332 P HA -0.149 nan 4.420 nan 0.000 0.230 332 P C 0.257 177.651 177.300 0.157 0.000 1.158 332 P CA 0.571 63.686 63.100 0.024 0.000 0.769 332 P CB -0.166 31.509 31.700 -0.041 0.000 0.807 333 Y N 2.226 122.712 120.300 0.309 0.000 2.526 333 Y HA 0.322 4.872 4.550 0.000 0.000 0.330 333 Y C 1.274 177.233 175.900 0.098 0.000 1.156 333 Y CA 1.350 59.586 58.100 0.226 0.000 1.419 333 Y CB -0.225 38.402 38.460 0.279 0.000 1.250 333 Y HN 0.311 nan 8.280 nan 0.000 0.540 334 G N 4.545 112.948 108.800 -0.663 0.000 2.877 334 G HA2 -0.317 3.643 3.960 0.000 0.000 0.279 334 G HA3 -0.317 3.643 3.960 0.000 0.000 0.279 334 G C -1.346 173.450 174.900 -0.173 0.000 1.431 334 G CA -0.223 44.578 45.100 -0.498 0.000 0.883 334 G HN 0.926 nan 8.290 nan 0.000 0.547 335 F N 1.875 121.676 119.950 -0.249 0.000 2.411 335 F HA 0.628 5.155 4.527 0.000 0.000 0.352 335 F C 1.166 176.855 175.800 -0.185 0.000 1.123 335 F CA 0.066 57.950 58.000 -0.195 0.000 1.044 335 F CB 1.497 40.382 39.000 -0.192 0.000 1.135 335 F HN 0.819 nan 8.300 nan 0.000 0.461 336 T N 4.179 118.323 114.554 -0.684 0.000 2.817 336 T HA 0.386 4.737 4.350 0.000 0.000 0.293 336 T C -0.300 174.180 174.700 -0.366 0.000 0.964 336 T CA -0.849 60.990 62.100 -0.434 0.000 1.085 336 T CB 1.175 69.849 68.868 -0.324 0.000 0.921 336 T HN 0.786 nan 8.240 nan 0.000 0.502 337 R N 2.717 123.137 120.500 -0.133 0.000 2.387 337 R HA 0.597 4.937 4.340 0.000 0.000 0.314 337 R C -1.317 175.002 176.300 0.032 0.000 0.958 337 R CA -0.709 55.363 56.100 -0.047 0.000 0.846 337 R CB 1.362 31.640 30.300 -0.037 0.000 1.147 337 R HN 0.603 nan 8.270 nan 0.000 0.447 338 V N 5.385 125.333 119.914 0.057 0.000 2.539 338 V HA 0.328 4.448 4.120 0.000 0.000 0.292 338 V C 0.144 176.310 176.094 0.120 0.000 1.045 338 V CA -0.667 61.696 62.300 0.105 0.000 0.945 338 V CB 1.605 33.523 31.823 0.158 0.000 0.993 338 V HN 0.796 nan 8.190 nan 0.000 0.464 339 M N 3.936 123.623 119.600 0.145 0.000 2.318 339 M HA 0.529 5.009 4.480 0.000 0.000 0.347 339 M C -0.285 176.049 176.300 0.057 0.000 1.175 339 M CA 0.553 55.926 55.300 0.122 0.000 1.075 339 M CB 1.634 34.334 32.600 0.166 0.000 1.614 339 M HN 0.593 nan 8.290 nan 0.000 0.456 340 S N 2.676 118.374 115.700 -0.003 0.000 2.756 340 S HA 0.765 5.235 4.470 0.000 0.000 0.303 340 S C -1.175 173.473 174.600 0.081 0.000 1.135 340 S CA -0.602 57.604 58.200 0.010 0.000 1.066 340 S CB 0.596 63.748 63.200 -0.080 0.000 1.008 340 S HN 0.836 nan 8.310 nan 0.000 0.482 341 S N 2.944 118.661 115.700 0.028 0.000 2.786 341 S HA 0.787 5.257 4.470 0.000 0.000 0.307 341 S C -1.270 173.402 174.600 0.119 0.000 1.121 341 S CA -0.712 57.505 58.200 0.028 0.000 0.975 341 S CB 0.715 63.757 63.200 -0.263 0.000 1.220 341 S HN 0.778 nan 8.310 nan 0.000 0.550 342 Y N -1.005 119.349 120.300 0.090 0.000 2.499 342 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 342 Y C -0.433 175.470 175.900 0.004 0.000 0.987 342 Y CA -1.338 56.729 58.100 -0.054 0.000 1.044 342 Y CB 0.755 39.042 38.460 -0.287 0.000 1.245 342 Y HN 0.377 nan 8.280 nan 0.000 0.461 343 R N 2.020 122.589 120.500 0.114 0.000 2.441 343 R HA 0.381 4.721 4.340 0.000 0.000 0.284 343 R C -1.363 175.252 176.300 0.525 0.000 1.070 343 R CA -0.304 55.930 56.100 0.224 0.000 1.047 343 R CB 0.853 31.186 30.300 0.055 0.000 1.016 343 R HN 0.979 nan 8.270 nan 0.000 0.477 344 W N 2.196 123.731 121.300 0.392 0.000 3.029 344 W HA 0.493 5.153 4.660 0.000 0.000 0.339 344 W C -2.500 174.179 176.519 0.267 0.000 1.198 344 W CA -2.402 55.107 57.345 0.275 0.000 1.148 344 W CB 0.406 30.002 29.460 0.226 0.000 1.451 344 W HN 0.312 nan 8.180 nan 0.000 0.564 345 P HA 0.140 nan 4.420 nan 0.000 0.244 345 P C -0.359 176.900 177.300 -0.069 0.000 1.769 345 P CA -0.157 62.963 63.100 0.034 0.000 1.102 345 P CB 0.340 32.083 31.700 0.071 0.000 1.937 346 R N 2.458 122.711 120.500 -0.412 0.000 2.502 346 R HA 0.021 4.361 4.340 0.000 0.000 0.292 346 R C 0.195 176.316 176.300 -0.299 0.000 0.998 346 R CA 0.495 56.292 56.100 -0.505 0.000 1.056 346 R CB 0.172 29.862 30.300 -1.018 0.000 0.939 346 R HN 0.413 nan 8.270 nan 0.000 0.411 347 Q N 5.100 124.750 119.800 -0.250 0.000 2.533 347 Q HA 0.195 4.535 4.340 0.000 0.000 0.251 347 Q C -1.513 174.399 176.000 -0.148 0.000 0.966 347 Q CA -0.526 55.209 55.803 -0.114 0.000 0.714 347 Q CB 0.622 29.354 28.738 -0.011 0.000 1.284 347 Q HN 0.474 nan 8.270 nan 0.000 0.478 348 F N 1.897 121.840 119.950 -0.011 0.000 2.443 348 F HA 0.293 4.820 4.527 0.001 0.000 0.353 348 F C 0.605 176.419 175.800 0.024 0.000 1.101 348 F CA 0.294 58.299 58.000 0.010 0.000 1.226 348 F CB 1.074 40.059 39.000 -0.024 0.000 1.140 348 F HN 0.359 nan 8.300 nan 0.000 0.557 349 Q N 2.712 122.642 119.800 0.217 0.000 2.294 349 Q HA 0.198 4.539 4.340 0.000 0.000 0.264 349 Q C -0.876 175.210 176.000 0.144 0.000 0.992 349 Q CA -0.825 55.065 55.803 0.145 0.000 0.747 349 Q CB 1.714 30.515 28.738 0.105 0.000 1.262 349 Q HN 0.686 nan 8.270 nan 0.000 0.452 350 N N 1.342 120.111 118.700 0.115 0.000 2.727 350 N HA -0.217 4.523 4.740 0.000 0.000 0.251 350 N C 0.556 176.135 175.510 0.115 0.000 1.040 350 N CA 1.404 54.507 53.050 0.089 0.000 0.712 350 N CB -1.210 37.319 38.487 0.070 0.000 0.912 350 N HN 1.104 nan 8.380 nan 0.000 0.545 351 G N -1.279 107.609 108.800 0.147 0.000 2.168 351 G HA2 -0.373 3.588 3.960 0.000 0.000 0.257 351 G HA3 -0.373 3.588 3.960 0.000 0.000 0.257 351 G C -0.115 174.983 174.900 0.331 0.000 0.997 351 G CA 0.602 45.804 45.100 0.170 0.000 0.708 351 G HN 0.690 nan 8.290 nan 0.000 0.520 352 N N -0.247 118.675 118.700 0.370 0.000 2.295 352 N HA 0.436 5.176 4.740 0.000 0.000 0.293 352 N C -1.560 173.996 175.510 0.078 0.000 1.040 352 N CA -0.774 52.431 53.050 0.258 0.000 0.840 352 N CB 1.473 40.047 38.487 0.146 0.000 1.468 352 N HN 0.106 nan 8.380 nan 0.000 0.478 353 D N 2.072 122.347 120.400 -0.209 0.000 2.352 353 D HA 0.027 4.668 4.640 0.000 0.000 0.245 353 D C 1.282 177.555 176.300 -0.044 0.000 1.224 353 D CA -0.500 53.203 54.000 -0.494 0.000 0.879 353 D CB 0.891 41.338 40.800 -0.588 0.000 1.057 353 D HN 0.361 nan 8.370 nan 0.000 0.491 354 V N 1.884 121.813 119.914 0.025 0.000 3.078 354 V HA -0.028 4.092 4.120 0.000 0.000 0.265 354 V C 0.801 177.096 176.094 0.336 0.000 1.122 354 V CA 0.927 63.339 62.300 0.187 0.000 1.141 354 V CB -0.491 31.434 31.823 0.171 0.000 0.735 354 V HN 0.394 nan 8.190 nan 0.000 0.498 355 N N 1.614 120.431 118.700 0.195 0.000 2.321 355 N HA 0.073 4.813 4.740 0.000 0.000 0.242 355 N C 0.874 176.329 175.510 -0.092 0.000 1.141 355 N CA 0.720 53.785 53.050 0.024 0.000 0.864 355 N CB 0.282 38.800 38.487 0.053 0.000 1.100 355 N HN 0.791 nan 8.380 nan 0.000 0.510 356 D N -0.216 120.281 120.400 0.163 0.000 2.350 356 D HA -0.147 4.494 4.640 0.000 0.000 0.216 356 D C 1.605 178.103 176.300 0.330 0.000 0.968 356 D CA 0.303 54.420 54.000 0.195 0.000 0.894 356 D CB -0.426 40.615 40.800 0.400 0.000 0.909 356 D HN 0.475 nan 8.370 nan 0.000 0.520 357 W N 1.061 122.609 121.300 0.413 0.000 2.863 357 W HA 0.248 4.907 4.660 -0.000 0.000 0.258 357 W C -0.156 176.486 176.519 0.204 0.000 1.298 357 W CA -0.579 56.990 57.345 0.372 0.000 1.451 357 W CB -0.852 28.783 29.460 0.292 0.000 1.107 357 W HN -0.307 nan 8.180 nan 0.000 0.641 358 V N 3.538 122.940 119.914 -0.855 0.000 2.625 358 V HA 0.097 4.217 4.120 0.000 0.000 0.305 358 V C 1.485 177.556 176.094 -0.037 0.000 1.055 358 V CA 0.982 62.835 62.300 -0.745 0.000 1.209 358 V CB -0.566 30.886 31.823 -0.619 0.000 0.877 358 V HN 0.177 nan 8.190 nan 0.000 0.489 359 G N 6.823 115.596 108.800 -0.044 0.000 2.588 359 G HA2 0.444 4.404 3.960 0.000 0.000 0.278 359 G HA3 0.444 4.404 3.960 0.000 0.000 0.278 359 G C -2.241 172.344 174.900 -0.524 0.000 1.307 359 G CA -1.002 44.057 45.100 -0.067 0.000 1.016 359 G HN 0.649 nan 8.290 nan 0.000 0.503 360 P HA 0.147 nan 4.420 nan 0.000 0.270 360 P C -2.652 174.093 177.300 -0.925 0.000 1.227 360 P CA -0.895 61.287 63.100 -1.530 0.000 0.788 360 P CB -0.220 30.978 31.700 -0.837 0.000 0.926 361 P HA 0.052 nan 4.420 nan 0.000 0.262 361 P C -0.346 176.733 177.300 -0.369 0.000 1.182 361 P CA 0.732 63.452 63.100 -0.633 0.000 0.761 361 P CB -0.202 30.976 31.700 -0.870 0.000 0.795 362 N N 0.824 119.403 118.700 -0.202 0.000 2.708 362 N HA 0.381 5.121 4.740 0.000 0.000 0.257 362 N C -1.512 173.983 175.510 -0.026 0.000 1.373 362 N CA -1.073 51.922 53.050 -0.092 0.000 0.843 362 N CB 1.308 39.763 38.487 -0.053 0.000 1.503 362 N HN 0.069 nan 8.380 nan 0.000 0.504 363 N N 0.498 119.201 118.700 0.005 0.000 2.626 363 N HA 0.342 5.082 4.740 0.000 0.000 0.249 363 N C -1.207 174.343 175.510 0.067 0.000 1.021 363 N CA -0.686 52.377 53.050 0.021 0.000 0.886 363 N CB 0.606 39.097 38.487 0.006 0.000 1.149 363 N HN 0.553 nan 8.380 nan 0.000 0.517 364 N N 1.998 120.763 118.700 0.109 0.000 2.725 364 N HA -0.206 4.535 4.740 0.000 0.000 0.251 364 N C 0.969 176.674 175.510 0.325 0.000 1.031 364 N CA 1.538 54.708 53.050 0.200 0.000 0.720 364 N CB -1.166 37.389 38.487 0.114 0.000 0.930 364 N HN 1.026 nan 8.380 nan 0.000 0.543 365 G N -3.109 105.891 108.800 0.332 0.000 2.241 365 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 365 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 365 G C 0.015 174.906 174.900 -0.015 0.000 0.998 365 G CA 0.175 45.328 45.100 0.088 0.000 0.621 365 G HN 0.521 nan 8.290 nan 0.000 0.519 366 V N 2.945 122.870 119.914 0.018 0.000 2.408 366 V HA 0.404 4.524 4.120 0.000 0.000 0.267 366 V C 1.255 177.325 176.094 -0.040 0.000 1.047 366 V CA -0.546 61.742 62.300 -0.019 0.000 0.937 366 V CB 1.162 32.985 31.823 0.001 0.000 0.999 366 V HN 0.348 nan 8.190 nan 0.000 0.472 367 I N 5.840 126.370 120.570 -0.067 0.000 2.741 367 I HA 0.011 4.181 4.170 0.000 0.000 0.288 367 I C 1.000 177.117 176.117 0.000 0.000 1.192 367 I CA 0.349 61.617 61.300 -0.053 0.000 1.426 367 I CB 0.075 38.046 38.000 -0.049 0.000 1.367 367 I HN 0.556 nan 8.210 nan 0.000 0.563 368 K N 6.768 127.180 120.400 0.021 0.000 2.295 368 K HA 0.090 4.411 4.320 0.000 0.000 0.270 368 K C 0.257 176.957 176.600 0.167 0.000 1.011 368 K CA -0.389 55.934 56.287 0.060 0.000 0.953 368 K CB 0.606 33.108 32.500 0.004 0.000 0.956 368 K HN 0.618 nan 8.250 nan 0.000 0.477 369 E N 0.691 120.923 120.200 0.053 0.000 2.404 369 E HA 0.075 4.425 4.350 0.000 0.000 0.261 369 E C -0.739 175.809 176.600 -0.087 0.000 1.074 369 E CA -0.694 55.672 56.400 -0.058 0.000 0.917 369 E CB 0.695 30.351 29.700 -0.074 0.000 0.965 369 E HN 0.072 nan 8.360 nan 0.000 0.433 370 V N 3.359 122.997 119.914 -0.460 0.000 2.427 370 V HA 0.155 4.275 4.120 0.000 0.000 0.268 370 V C 0.410 176.332 176.094 -0.287 0.000 1.046 370 V CA -0.066 61.841 62.300 -0.655 0.000 0.970 370 V CB 0.476 31.467 31.823 -1.387 0.000 1.001 370 V HN 0.853 nan 8.190 nan 0.000 0.476 371 T N 4.107 118.592 114.554 -0.115 0.000 2.902 371 T HA 0.701 5.051 4.350 0.000 0.000 0.283 371 T C -0.553 174.112 174.700 -0.057 0.000 1.009 371 T CA -0.779 61.282 62.100 -0.064 0.000 1.051 371 T CB 1.594 70.454 68.868 -0.014 0.000 0.999 371 T HN 0.235 nan 8.240 nan 0.000 0.474 372 I N 3.027 123.571 120.570 -0.044 0.000 2.378 372 I HA 0.364 4.534 4.170 0.000 0.000 0.291 372 I C 0.086 176.197 176.117 -0.011 0.000 0.992 372 I CA -1.017 60.264 61.300 -0.032 0.000 1.154 372 I CB 1.258 39.241 38.000 -0.030 0.000 1.315 372 I HN 0.690 nan 8.210 nan 0.000 0.448 373 N N 7.730 126.428 118.700 -0.003 0.000 2.424 373 N HA 0.248 4.988 4.740 0.000 0.000 0.257 373 N C -1.645 173.871 175.510 0.009 0.000 1.250 373 N CA -1.441 51.612 53.050 0.005 0.000 0.946 373 N CB 0.600 39.092 38.487 0.009 0.000 1.175 373 N HN 0.268 nan 8.380 nan 0.000 0.477 374 P HA -0.139 nan 4.420 nan 0.000 0.218 374 P C 0.303 177.614 177.300 0.019 0.000 1.146 374 P CA 1.282 64.390 63.100 0.014 0.000 0.813 374 P CB 0.119 31.826 31.700 0.012 0.000 0.778 375 D N -2.204 118.206 120.400 0.017 0.000 2.328 375 D HA -0.028 4.612 4.640 0.000 0.000 0.226 375 D C 0.675 176.993 176.300 0.031 0.000 1.066 375 D CA 1.087 55.099 54.000 0.021 0.000 0.861 375 D CB -1.253 39.555 40.800 0.013 0.000 0.912 375 D HN 0.231 nan 8.370 nan 0.000 0.521 376 T N -4.271 110.299 114.554 0.027 0.000 6.412 376 T HA -0.262 4.088 4.350 0.000 0.000 0.279 376 T C 0.528 175.219 174.700 -0.016 0.000 2.177 376 T CA 1.385 63.497 62.100 0.020 0.000 3.599 376 T CB -3.072 65.837 68.868 0.068 0.000 1.259 376 T HN 0.564 nan 8.240 nan 0.000 1.146 377 T N -0.891 113.666 114.554 0.006 0.000 2.788 377 T HA 0.658 5.008 4.350 0.000 0.000 0.280 377 T C 0.854 175.557 174.700 0.004 0.000 0.984 377 T CA -0.302 61.809 62.100 0.019 0.000 0.972 377 T CB 1.305 70.200 68.868 0.045 0.000 1.039 377 T HN 0.604 nan 8.240 nan 0.000 0.530 378 c N 0.739 119.357 118.600 0.030 0.000 2.364 378 c HA 0.866 5.436 4.570 0.000 0.000 0.356 378 c C 1.387 175.515 174.090 0.063 0.000 1.201 378 c CA -0.309 56.039 56.329 0.032 0.000 2.227 378 c CB 0.610 43.155 42.510 0.059 0.000 2.387 378 c HN 1.178 nan 8.230 nan 0.000 0.546 379 G N 0.319 109.155 108.800 0.061 0.000 2.971 379 G HA2 0.453 4.413 3.960 0.000 0.000 0.235 379 G HA3 0.453 4.413 3.960 0.000 0.000 0.235 379 G C -0.075 174.889 174.900 0.106 0.000 1.351 379 G CA -0.219 44.917 45.100 0.060 0.000 1.039 379 G HN 0.729 nan 8.290 nan 0.000 0.563 380 N N 0.217 118.944 118.700 0.044 0.000 2.725 380 N HA -0.151 4.590 4.740 0.000 0.000 0.249 380 N C 0.019 175.401 175.510 -0.214 0.000 1.103 380 N CA 1.297 54.338 53.050 -0.015 0.000 0.707 380 N CB -0.560 37.980 38.487 0.089 0.000 1.043 380 N HN 0.642 nan 8.380 nan 0.000 0.553 381 D N -4.247 116.066 120.400 -0.145 0.000 3.028 381 D HA -0.235 4.406 4.640 0.000 0.000 0.207 381 D C -0.382 175.784 176.300 -0.223 0.000 1.100 381 D CA 1.147 55.030 54.000 -0.195 0.000 0.995 381 D CB -1.489 39.166 40.800 -0.241 0.000 1.108 381 D HN 0.564 nan 8.370 nan 0.000 0.421 382 W N 0.473 121.744 121.300 -0.049 0.000 2.322 382 W HA 0.384 5.044 4.660 0.001 0.000 0.307 382 W C 1.722 178.215 176.519 -0.043 0.000 1.220 382 W CA -0.962 56.358 57.345 -0.041 0.000 1.210 382 W CB 0.768 30.135 29.460 -0.155 0.000 1.223 382 W HN -0.284 nan 8.180 nan 0.000 0.511 383 V N 2.306 122.281 119.914 0.101 0.000 2.379 383 V HA -0.243 3.878 4.120 0.000 0.000 0.245 383 V C 1.223 177.363 176.094 0.076 0.000 1.044 383 V CA 0.599 62.866 62.300 -0.056 0.000 1.036 383 V CB -0.891 30.595 31.823 -0.561 0.000 0.664 383 V HN 0.869 nan 8.190 nan 0.000 0.453 384 c N 1.141 119.812 118.600 0.120 0.000 3.896 384 c HA -0.149 4.421 4.570 0.000 0.000 0.300 384 c C 1.632 175.573 174.090 -0.248 0.000 1.322 384 c CA 0.472 56.838 56.329 0.061 0.000 2.130 384 c CB -2.570 39.940 42.510 0.000 0.000 1.363 384 c HN 0.684 nan 8.230 nan 0.000 0.642 385 E N 0.405 120.337 120.200 -0.446 0.000 2.209 385 E HA -0.182 4.168 4.350 0.000 0.000 0.196 385 E C 1.966 178.309 176.600 -0.428 0.000 0.993 385 E CA 1.606 57.364 56.400 -1.070 0.000 0.819 385 E CB -0.152 29.087 29.700 -0.767 0.000 0.745 385 E HN 0.975 nan 8.360 nan 0.000 0.477 386 H N -0.081 118.887 119.070 -0.171 0.000 2.521 386 H HA 0.074 4.631 4.556 0.000 0.000 0.286 386 H C 1.369 176.803 175.328 0.177 0.000 1.034 386 H CA 0.962 57.045 56.048 0.059 0.000 1.278 386 H CB -0.009 29.710 29.762 -0.071 0.000 1.386 386 H HN 0.082 nan 8.280 nan 0.000 0.567 387 R N -0.677 119.596 120.500 -0.379 0.000 2.312 387 R HA 0.053 4.393 4.340 0.000 0.000 0.205 387 R C -0.180 176.250 176.300 0.217 0.000 0.904 387 R CA -0.426 55.557 56.100 -0.195 0.000 1.052 387 R CB 0.259 30.267 30.300 -0.486 0.000 1.014 387 R HN 0.107 nan 8.270 nan 0.000 0.503 388 W N 1.979 123.308 121.300 0.048 0.000 2.322 388 W HA 0.095 4.755 4.660 0.000 0.000 0.328 388 W C 1.553 178.146 176.519 0.123 0.000 1.395 388 W CA -0.864 56.533 57.345 0.087 0.000 1.267 388 W CB -0.017 29.518 29.460 0.124 0.000 1.259 388 W HN 0.086 nan 8.180 nan 0.000 0.560 389 R N 1.814 122.488 120.500 0.291 0.000 2.113 389 R HA -0.305 4.035 4.340 0.000 0.000 0.244 389 R C 1.680 178.095 176.300 0.192 0.000 1.142 389 R CA 2.457 58.679 56.100 0.204 0.000 0.953 389 R CB 0.041 30.408 30.300 0.113 0.000 0.860 389 R HN 0.486 nan 8.270 nan 0.000 0.438 390 Q N -0.026 119.894 119.800 0.200 0.000 2.170 390 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 390 Q C 1.961 178.104 176.000 0.238 0.000 0.976 390 Q CA 1.575 57.481 55.803 0.173 0.000 0.858 390 Q CB -0.023 28.834 28.738 0.199 0.000 0.907 390 Q HN 0.475 nan 8.270 nan 0.000 0.433 391 I N -0.324 120.426 120.570 0.300 0.000 2.385 391 I HA -0.122 4.048 4.170 0.000 0.000 0.244 391 I C 2.486 178.728 176.117 0.209 0.000 1.089 391 I CA 0.474 61.919 61.300 0.242 0.000 1.410 391 I CB -0.240 37.901 38.000 0.236 0.000 1.117 391 I HN 0.150 nan 8.210 nan 0.000 0.429 392 R N 1.618 122.288 120.500 0.284 0.000 2.105 392 R HA -0.188 4.152 4.340 0.000 0.000 0.239 392 R C 1.638 178.012 176.300 0.123 0.000 1.135 392 R CA 1.812 58.082 56.100 0.284 0.000 0.967 392 R CB -0.469 30.096 30.300 0.441 0.000 0.861 392 R HN 0.337 nan 8.270 nan 0.000 0.442 393 N N 0.116 118.901 118.700 0.142 0.000 2.331 393 N HA -0.081 4.659 4.740 0.000 0.000 0.180 393 N C 1.522 177.108 175.510 0.127 0.000 1.019 393 N CA 0.935 54.062 53.050 0.128 0.000 0.881 393 N CB -0.090 38.475 38.487 0.130 0.000 0.972 393 N HN 0.207 nan 8.380 nan 0.000 0.435 394 M N -0.161 119.496 119.600 0.094 0.000 2.447 394 M HA 0.073 4.553 4.480 0.000 0.000 0.264 394 M C 1.774 178.095 176.300 0.035 0.000 1.095 394 M CA 0.345 55.686 55.300 0.068 0.000 1.125 394 M CB -0.493 32.129 32.600 0.036 0.000 1.389 394 M HN -0.119 nan 8.290 nan 0.000 0.459 395 V N 0.336 120.214 119.914 -0.060 0.000 2.427 395 V HA -0.219 3.901 4.120 0.000 0.000 0.248 395 V C 2.253 178.224 176.094 -0.204 0.000 1.051 395 V CA 1.371 63.535 62.300 -0.227 0.000 1.048 395 V CB -0.368 31.125 31.823 -0.549 0.000 0.666 395 V HN 0.336 nan 8.190 nan 0.000 0.456 396 I N -1.140 119.350 120.570 -0.133 0.000 2.353 396 I HA -0.193 3.978 4.170 0.000 0.000 0.248 396 I C 2.243 178.256 176.117 -0.172 0.000 1.119 396 I CA 1.396 62.618 61.300 -0.131 0.000 1.417 396 I CB -0.356 37.612 38.000 -0.053 0.000 1.078 396 I HN 0.310 nan 8.210 nan 0.000 0.421 397 F N 1.935 121.731 119.950 -0.256 0.000 2.095 397 F HA -0.280 4.248 4.527 0.001 0.000 0.298 397 F C 2.729 178.392 175.800 -0.228 0.000 1.104 397 F CA 1.799 59.610 58.000 -0.315 0.000 1.232 397 F CB -0.281 38.669 39.000 -0.082 0.000 0.987 397 F HN -0.159 nan 8.300 nan 0.000 0.475 398 R N 0.285 120.856 120.500 0.118 0.000 2.091 398 R HA -0.203 4.138 4.340 0.000 0.000 0.238 398 R C 2.053 178.284 176.300 -0.115 0.000 1.136 398 R CA 1.864 57.976 56.100 0.019 0.000 0.959 398 R CB -0.381 29.910 30.300 -0.016 0.000 0.856 398 R HN 0.308 nan 8.270 nan 0.000 0.437 399 N N -0.032 118.577 118.700 -0.152 0.000 2.084 399 N HA -0.143 4.597 4.740 0.000 0.000 0.190 399 N C 1.781 177.187 175.510 -0.174 0.000 1.030 399 N CA 1.382 54.342 53.050 -0.150 0.000 0.849 399 N CB -0.441 37.957 38.487 -0.148 0.000 1.012 399 N HN 0.046 nan 8.380 nan 0.000 0.423 400 V N 1.090 120.845 119.914 -0.267 0.000 2.343 400 V HA -0.148 3.973 4.120 0.000 0.000 0.247 400 V C 2.177 178.120 176.094 -0.250 0.000 1.051 400 V CA 1.649 63.778 62.300 -0.286 0.000 1.036 400 V CB -0.544 30.990 31.823 -0.482 0.000 0.654 400 V HN 0.326 nan 8.190 nan 0.000 0.451 401 V N -1.853 117.873 119.914 -0.314 0.000 3.649 401 V HA 0.202 4.322 4.120 0.000 0.000 0.275 401 V C 0.707 176.733 176.094 -0.114 0.000 1.281 401 V CA -0.022 62.137 62.300 -0.234 0.000 1.143 401 V CB -0.528 31.084 31.823 -0.351 0.000 0.892 401 V HN 0.491 nan 8.190 nan 0.000 0.441 402 D N 1.544 121.885 120.400 -0.100 0.000 2.586 402 D HA 0.344 4.984 4.640 0.000 0.000 0.234 402 D C 1.475 177.753 176.300 -0.035 0.000 1.132 402 D CA 2.175 56.142 54.000 -0.055 0.000 0.860 402 D CB 0.243 41.010 40.800 -0.055 0.000 1.159 402 D HN 0.645 nan 8.370 nan 0.000 0.490 403 G N 3.037 111.828 108.800 -0.016 0.000 2.234 403 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 403 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 403 G C 0.168 175.071 174.900 0.005 0.000 0.997 403 G CA 0.041 45.137 45.100 -0.006 0.000 0.623 403 G HN 0.590 nan 8.290 nan 0.000 0.514 404 Q N 1.724 121.527 119.800 0.004 0.000 2.327 404 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 404 Q C -2.105 173.926 176.000 0.052 0.000 0.952 404 Q CA -1.309 54.507 55.803 0.022 0.000 0.884 404 Q CB 1.516 30.259 28.738 0.009 0.000 1.224 404 Q HN 0.439 nan 8.270 nan 0.000 0.422 405 P HA 0.135 nan 4.420 nan 0.000 0.281 405 P C -0.707 176.685 177.300 0.154 0.000 1.249 405 P CA -0.525 62.638 63.100 0.105 0.000 0.810 405 P CB 0.521 32.277 31.700 0.093 0.000 1.008 406 F N 3.013 122.972 119.950 0.014 0.000 2.502 406 F HA 0.291 4.818 4.527 0.000 0.000 0.371 406 F C 0.220 176.086 175.800 0.109 0.000 1.083 406 F CA 0.897 58.910 58.000 0.021 0.000 1.174 406 F CB 0.053 38.962 39.000 -0.151 0.000 1.096 406 F HN 0.433 nan 8.300 nan 0.000 0.545 407 T N 1.783 116.199 114.554 -0.230 0.000 2.754 407 T HA 0.306 4.656 4.350 0.000 0.000 0.296 407 T C -0.219 174.458 174.700 -0.037 0.000 1.205 407 T CA -1.047 61.004 62.100 -0.081 0.000 1.009 407 T CB 1.345 70.247 68.868 0.057 0.000 1.368 407 T HN 0.544 nan 8.240 nan 0.000 0.509 408 N N 0.406 119.172 118.700 0.109 0.000 2.710 408 N HA -0.132 4.608 4.740 0.000 0.000 0.249 408 N C -0.379 175.296 175.510 0.275 0.000 1.059 408 N CA 0.713 53.893 53.050 0.217 0.000 0.720 408 N CB -0.881 37.772 38.487 0.276 0.000 0.983 408 N HN 0.751 nan 8.380 nan 0.000 0.544 409 W N 1.072 122.399 121.300 0.045 0.000 2.210 409 W HA 0.255 4.915 4.660 -0.000 0.000 0.330 409 W C -0.389 176.284 176.519 0.256 0.000 1.334 409 W CA 0.042 57.461 57.345 0.124 0.000 1.227 409 W CB 0.171 29.711 29.460 0.133 0.000 1.178 409 W HN 0.210 nan 8.180 nan 0.000 0.560 410 Y N 5.368 125.249 120.300 -0.699 0.000 2.524 410 Y HA 0.416 4.966 4.550 0.000 0.000 0.347 410 Y C -1.467 173.998 175.900 -0.725 0.000 1.005 410 Y CA -0.822 57.017 58.100 -0.434 0.000 1.025 410 Y CB 1.529 39.914 38.460 -0.124 0.000 1.275 410 Y HN 0.530 nan 8.280 nan 0.000 0.460 411 D N 1.891 121.533 120.400 -1.263 0.000 2.717 411 D HA 0.178 4.818 4.640 0.000 0.000 0.223 411 D C -1.158 174.663 176.300 -0.798 0.000 1.240 411 D CA -0.796 52.742 54.000 -0.771 0.000 0.801 411 D CB 0.969 41.732 40.800 -0.063 0.000 1.556 411 D HN 0.459 nan 8.370 nan 0.000 0.462 412 N N 1.390 119.902 118.700 -0.313 0.000 2.268 412 N HA 0.181 4.921 4.740 0.000 0.000 0.204 412 N C 1.372 176.914 175.510 0.053 0.000 1.124 412 N CA 0.326 53.358 53.050 -0.030 0.000 0.838 412 N CB 0.383 39.022 38.487 0.253 0.000 0.994 412 N HN 1.065 nan 8.380 nan 0.000 0.489 413 G N -1.282 107.530 108.800 0.020 0.000 2.179 413 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 413 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 413 G C 0.390 175.320 174.900 0.051 0.000 0.977 413 G CA 0.698 45.839 45.100 0.067 0.000 0.641 413 G HN 0.636 nan 8.290 nan 0.000 0.533 414 S N -0.802 114.923 115.700 0.043 0.000 3.657 414 S HA 0.446 4.916 4.470 0.000 0.000 0.183 414 S C 0.937 175.479 174.600 -0.096 0.000 0.995 414 S CA 0.749 58.952 58.200 0.006 0.000 1.333 414 S CB 0.210 63.498 63.200 0.147 0.000 1.197 414 S HN 0.301 nan 8.310 nan 0.000 0.856 415 N N 0.592 119.208 118.700 -0.140 0.000 2.299 415 N HA 0.336 5.076 4.740 0.000 0.000 0.246 415 N C -1.332 174.063 175.510 -0.192 0.000 1.254 415 N CA -0.081 52.851 53.050 -0.198 0.000 0.879 415 N CB 1.099 39.441 38.487 -0.242 0.000 1.214 415 N HN 0.292 nan 8.380 nan 0.000 0.510 416 Q N 1.569 121.298 119.800 -0.118 0.000 2.394 416 Q HA 0.450 4.790 4.340 0.000 0.000 0.259 416 Q C -0.860 175.101 176.000 -0.065 0.000 1.021 416 Q CA -0.706 55.048 55.803 -0.080 0.000 0.805 416 Q CB 2.093 30.914 28.738 0.138 0.000 1.226 416 Q HN 0.107 nan 8.270 nan 0.000 0.476 417 V N -1.217 118.602 119.914 -0.159 0.000 3.040 417 V HA 1.045 5.166 4.120 0.000 0.000 0.312 417 V C -1.186 174.751 176.094 -0.262 0.000 1.115 417 V CA -0.837 61.294 62.300 -0.281 0.000 0.998 417 V CB 1.943 33.510 31.823 -0.428 0.000 1.042 417 V HN 0.712 nan 8.190 nan 0.000 0.433 418 A N 2.764 125.347 122.820 -0.394 0.000 2.572 418 A HA 1.060 5.380 4.320 0.000 0.000 0.295 418 A C -1.152 176.195 177.584 -0.394 0.000 1.072 418 A CA -0.341 51.403 52.037 -0.487 0.000 0.691 418 A CB 1.880 20.578 19.000 -0.503 0.000 1.291 418 A HN 2.380 nan 8.150 nan 0.000 0.404 419 F N -1.122 118.427 119.950 -0.669 0.000 2.744 419 F HA 0.807 5.334 4.527 0.000 0.000 0.311 419 F C -0.098 175.408 175.800 -0.490 0.000 1.144 419 F CA -0.296 57.461 58.000 -0.405 0.000 0.938 419 F CB 0.732 39.660 39.000 -0.119 0.000 1.292 419 F HN 1.068 nan 8.300 nan 0.000 0.444 420 G N 0.717 109.592 108.800 0.125 0.000 2.788 420 G HA2 0.712 4.672 3.960 0.000 0.000 0.293 420 G HA3 0.712 4.672 3.960 0.000 0.000 0.293 420 G C -1.484 173.568 174.900 0.254 0.000 1.305 420 G CA -1.328 43.917 45.100 0.242 0.000 1.005 420 G HN 0.613 nan 8.290 nan 0.000 0.496 421 R N 0.211 120.830 120.500 0.199 0.000 2.487 421 R HA 0.479 4.819 4.340 0.000 0.000 0.288 421 R C 0.752 177.096 176.300 0.074 0.000 1.394 421 R CA 0.040 56.224 56.100 0.141 0.000 1.155 421 R CB 0.419 30.783 30.300 0.106 0.000 1.156 421 R HN 1.333 nan 8.270 nan 0.000 0.553 422 G N 3.518 112.365 108.800 0.078 0.000 2.583 422 G HA2 -0.429 3.531 3.960 0.000 0.000 0.292 422 G HA3 -0.429 3.531 3.960 0.000 0.000 0.292 422 G C 0.284 175.216 174.900 0.053 0.000 1.203 422 G CA 0.648 45.781 45.100 0.055 0.000 0.987 422 G HN 0.638 nan 8.290 nan 0.000 0.554 423 N N 0.567 119.288 118.700 0.034 0.000 2.275 423 N HA 0.212 4.953 4.740 0.000 0.000 0.236 423 N C 1.336 176.863 175.510 0.028 0.000 1.154 423 N CA 0.083 53.151 53.050 0.031 0.000 0.866 423 N CB 0.507 39.012 38.487 0.030 0.000 1.093 423 N HN 0.542 nan 8.380 nan 0.000 0.515 424 R N -0.457 120.047 120.500 0.007 0.000 2.373 424 R HA 0.366 4.707 4.340 0.000 0.000 0.221 424 R C 0.304 176.561 176.300 -0.071 0.000 0.893 424 R CA 0.405 56.490 56.100 -0.024 0.000 1.049 424 R CB 1.168 31.424 30.300 -0.073 0.000 1.119 424 R HN 0.292 nan 8.270 nan 0.000 0.535 425 G N 0.463 109.231 108.800 -0.053 0.000 2.632 425 G HA2 0.487 4.448 3.960 0.000 0.000 0.292 425 G HA3 0.487 4.448 3.960 0.000 0.000 0.292 425 G C -2.099 172.938 174.900 0.228 0.000 1.465 425 G CA -0.460 44.613 45.100 -0.045 0.000 0.824 425 G HN -0.003 nan 8.290 nan 0.000 0.509 426 F N 0.774 120.801 119.950 0.129 0.000 2.596 426 F HA 0.791 5.318 4.527 0.000 0.000 0.311 426 F C -1.075 174.638 175.800 -0.145 0.000 1.116 426 F CA -0.978 57.003 58.000 -0.032 0.000 0.957 426 F CB 1.967 40.907 39.000 -0.100 0.000 1.250 426 F HN 0.529 nan 8.300 nan 0.000 0.444 427 I N 5.703 125.675 120.570 -0.997 0.000 2.730 427 I HA 0.768 4.938 4.170 0.000 0.000 0.298 427 I C -1.746 173.639 176.117 -1.219 0.000 1.089 427 I CA -0.828 59.876 61.300 -0.993 0.000 1.041 427 I CB 1.993 39.382 38.000 -1.020 0.000 1.235 427 I HN 0.375 nan 8.210 nan 0.000 0.423 428 V N 6.573 125.844 119.914 -1.072 0.000 2.709 428 V HA 0.543 4.663 4.120 0.000 0.000 0.308 428 V C -1.082 174.469 176.094 -0.904 0.000 1.062 428 V CA -0.545 61.180 62.300 -0.958 0.000 0.901 428 V CB 1.791 33.004 31.823 -1.017 0.000 1.003 428 V HN 0.484 nan 8.190 nan 0.000 0.425 429 F N 2.264 121.918 119.950 -0.492 0.000 2.551 429 F HA 0.596 5.123 4.527 0.000 0.000 0.316 429 F C 0.083 175.641 175.800 -0.404 0.000 1.089 429 F CA -0.643 57.154 58.000 -0.338 0.000 0.915 429 F CB 2.104 40.933 39.000 -0.286 0.000 1.186 429 F HN 0.464 nan 8.300 nan 0.000 0.456 430 N N 1.832 120.471 118.700 -0.102 0.000 2.623 430 N HA 0.199 4.939 4.740 0.000 0.000 0.256 430 N C -0.978 174.455 175.510 -0.128 0.000 1.045 430 N CA -0.264 52.688 53.050 -0.163 0.000 0.863 430 N CB 0.531 38.944 38.487 -0.124 0.000 1.182 430 N HN 0.568 nan 8.380 nan 0.000 0.523 431 N N 1.865 120.456 118.700 -0.182 0.000 2.328 431 N HA 0.188 4.929 4.740 0.000 0.000 0.247 431 N C -1.151 174.203 175.510 -0.261 0.000 1.165 431 N CA -0.189 52.748 53.050 -0.188 0.000 0.873 431 N CB 0.324 38.692 38.487 -0.199 0.000 1.125 431 N HN 0.474 nan 8.380 nan 0.000 0.513 432 D N -0.702 119.459 120.400 -0.399 0.000 2.326 432 D HA 0.184 4.824 4.640 0.000 0.000 0.251 432 D C -0.045 175.969 176.300 -0.477 0.000 1.023 432 D CA -0.253 53.352 54.000 -0.658 0.000 0.966 432 D CB 1.065 40.994 40.800 -1.452 0.000 1.156 432 D HN 0.071 nan 8.370 nan 0.000 0.494 433 D N 0.699 120.912 120.400 -0.312 0.000 2.344 433 D HA 0.102 4.742 4.640 0.000 0.000 0.242 433 D C -0.034 176.426 176.300 0.265 0.000 1.159 433 D CA 0.103 54.132 54.000 0.047 0.000 0.859 433 D CB -0.031 40.875 40.800 0.177 0.000 0.925 433 D HN 0.327 nan 8.370 nan 0.000 0.510 434 W N -1.079 120.256 121.300 0.058 0.000 3.075 434 W HA 0.514 5.174 4.660 -0.000 0.000 0.334 434 W C -0.617 175.956 176.519 0.090 0.000 1.243 434 W CA -1.042 56.341 57.345 0.064 0.000 1.170 434 W CB 0.139 29.634 29.460 0.058 0.000 1.452 434 W HN -0.428 nan 8.180 nan 0.000 0.572 435 S N 1.604 117.500 115.700 0.328 0.000 2.576 435 S HA 0.341 4.811 4.470 0.000 0.000 0.276 435 S C -1.033 173.740 174.600 0.289 0.000 1.339 435 S CA -0.363 57.974 58.200 0.228 0.000 1.039 435 S CB 0.346 63.657 63.200 0.185 0.000 0.902 435 S HN 0.403 nan 8.310 nan 0.000 0.516 436 F N 2.197 122.189 119.950 0.069 0.000 2.436 436 F HA 0.580 5.107 4.527 0.000 0.000 0.340 436 F C 0.134 175.967 175.800 0.053 0.000 1.113 436 F CA -0.220 57.819 58.000 0.064 0.000 1.022 436 F CB 1.224 40.221 39.000 -0.005 0.000 1.128 436 F HN 0.453 nan 8.300 nan 0.000 0.466 437 S N 7.576 122.944 115.700 -0.553 0.000 2.461 437 S HA 0.623 5.093 4.470 0.000 0.000 0.245 437 S C -2.203 172.078 174.600 -0.532 0.000 1.039 437 S CA -0.485 57.489 58.200 -0.377 0.000 1.077 437 S CB 0.293 63.484 63.200 -0.016 0.000 1.171 437 S HN 0.810 nan 8.310 nan 0.000 0.433 438 L N 3.219 123.973 121.223 -0.782 0.000 2.582 438 L HA 0.675 5.016 4.340 0.000 0.000 0.257 438 L C -0.575 176.159 176.870 -0.227 0.000 0.974 438 L CA 0.031 54.580 54.840 -0.486 0.000 0.851 438 L CB 2.290 43.874 42.059 -0.791 0.000 1.424 438 L HN 0.519 nan 8.230 nan 0.000 0.412 439 T N 4.213 118.765 114.554 -0.002 0.000 2.744 439 T HA 0.679 5.029 4.350 0.000 0.000 0.291 439 T C -0.392 174.330 174.700 0.037 0.000 0.957 439 T CA -0.084 62.065 62.100 0.082 0.000 1.002 439 T CB 0.147 69.077 68.868 0.103 0.000 0.919 439 T HN 0.362 nan 8.240 nan 0.000 0.468 440 L N 2.494 123.781 121.223 0.107 0.000 2.301 440 L HA 0.587 4.927 4.340 0.000 0.000 0.264 440 L C -0.112 176.744 176.870 -0.023 0.000 1.016 440 L CA -1.346 53.527 54.840 0.055 0.000 0.821 440 L CB 1.873 44.008 42.059 0.128 0.000 1.346 440 L HN 0.372 nan 8.230 nan 0.000 0.429 441 Q N 0.324 120.091 119.800 -0.055 0.000 2.294 441 Q HA 0.195 4.535 4.340 0.000 0.000 0.257 441 Q C 0.401 176.181 176.000 -0.366 0.000 0.955 441 Q CA 0.009 55.739 55.803 -0.121 0.000 0.936 441 Q CB 1.386 30.112 28.738 -0.020 0.000 1.188 441 Q HN 0.695 nan 8.270 nan 0.000 0.420 442 T N 0.186 114.412 114.554 -0.547 0.000 3.014 442 T HA 0.273 4.623 4.350 0.000 0.000 0.250 442 T C 1.261 175.714 174.700 -0.412 0.000 1.060 442 T CA 0.390 61.857 62.100 -1.056 0.000 1.040 442 T CB -0.047 68.218 68.868 -1.006 0.000 0.971 442 T HN 1.015 nan 8.240 nan 0.000 0.497 443 G N 1.115 109.797 108.800 -0.197 0.000 2.168 443 G HA2 -0.180 3.781 3.960 0.000 0.000 0.263 443 G HA3 -0.180 3.781 3.960 0.000 0.000 0.263 443 G C -0.239 174.630 174.900 -0.052 0.000 0.977 443 G CA 0.351 45.412 45.100 -0.065 0.000 0.659 443 G HN 0.570 nan 8.290 nan 0.000 0.533 444 L N 0.589 121.748 121.223 -0.107 0.000 2.344 444 L HA 0.663 5.003 4.340 0.000 0.000 0.272 444 L C -1.818 175.057 176.870 0.008 0.000 1.035 444 L CA -2.324 52.478 54.840 -0.064 0.000 0.807 444 L CB 1.018 42.949 42.059 -0.213 0.000 1.237 444 L HN -0.158 nan 8.230 nan 0.000 0.442 445 P HA 0.210 nan 4.420 nan 0.000 0.271 445 P C -0.916 176.490 177.300 0.176 0.000 1.218 445 P CA -0.415 62.754 63.100 0.115 0.000 0.780 445 P CB 0.555 32.327 31.700 0.120 0.000 0.901 446 A N 2.432 125.318 122.820 0.109 0.000 2.555 446 A HA 0.492 4.812 4.320 0.000 0.000 0.233 446 A C 0.828 178.489 177.584 0.130 0.000 1.060 446 A CA 1.242 53.349 52.037 0.117 0.000 0.759 446 A CB -0.934 18.103 19.000 0.061 0.000 0.995 446 A HN 0.776 nan 8.150 nan 0.000 0.506 447 G N -0.237 108.654 108.800 0.151 0.000 2.356 447 G HA2 0.447 4.407 3.960 0.000 0.000 0.300 447 G HA3 0.447 4.407 3.960 0.000 0.000 0.300 447 G C -0.752 174.166 174.900 0.029 0.000 1.331 447 G CA -0.233 44.875 45.100 0.013 0.000 0.905 447 G HN 0.993 nan 8.290 nan 0.000 0.587 448 T N 0.968 115.436 114.554 -0.143 0.000 2.767 448 T HA 0.623 4.973 4.350 0.000 0.000 0.288 448 T C -1.124 173.389 174.700 -0.311 0.000 0.963 448 T CA 0.206 62.176 62.100 -0.217 0.000 1.019 448 T CB 0.677 69.420 68.868 -0.208 0.000 0.923 448 T HN 0.373 nan 8.240 nan 0.000 0.468 449 Y N 0.675 120.823 120.300 -0.253 0.000 2.429 449 Y HA 0.419 4.969 4.550 0.000 0.000 0.342 449 Y C 0.405 176.182 175.900 -0.206 0.000 1.004 449 Y CA -1.173 56.816 58.100 -0.186 0.000 1.075 449 Y CB 1.062 39.444 38.460 -0.130 0.000 1.214 449 Y HN 0.608 nan 8.280 nan 0.000 0.455 450 c N 2.043 120.618 118.600 -0.042 0.000 2.527 450 c HA 0.201 4.771 4.570 0.000 0.000 0.396 450 c C 0.329 174.391 174.090 -0.046 0.000 1.289 450 c CA -0.762 55.525 56.329 -0.070 0.000 2.047 450 c CB -0.213 42.249 42.510 -0.079 0.000 2.568 450 c HN 0.788 nan 8.230 nan 0.000 0.573 451 D N 1.425 121.794 120.400 -0.051 0.000 2.343 451 D HA 0.182 4.823 4.640 0.000 0.000 0.255 451 D C 0.963 177.222 176.300 -0.068 0.000 1.187 451 D CA -0.375 53.594 54.000 -0.052 0.000 0.875 451 D CB 0.982 41.744 40.800 -0.062 0.000 1.136 451 D HN 0.437 nan 8.370 nan 0.000 0.469 452 V N 2.532 122.413 119.914 -0.055 0.000 3.573 452 V HA 0.011 4.132 4.120 0.000 0.000 0.270 452 V C 1.419 177.474 176.094 -0.066 0.000 1.221 452 V CA 0.337 62.622 62.300 -0.024 0.000 1.163 452 V CB -0.703 31.163 31.823 0.072 0.000 0.847 452 V HN 0.534 nan 8.190 nan 0.000 0.468 453 I N 2.019 122.484 120.570 -0.174 0.000 2.628 453 I HA -0.001 4.169 4.170 0.000 0.000 0.255 453 I C 2.671 178.659 176.117 -0.215 0.000 1.119 453 I CA 1.811 62.933 61.300 -0.297 0.000 1.448 453 I CB -0.932 36.662 38.000 -0.676 0.000 1.133 453 I HN 0.587 nan 8.210 nan 0.000 0.438 454 S N -0.240 115.355 115.700 -0.174 0.000 2.478 454 S HA 0.297 4.768 4.470 0.000 0.000 0.222 454 S C 1.082 175.641 174.600 -0.068 0.000 1.008 454 S CA 0.420 58.550 58.200 -0.117 0.000 0.928 454 S CB 0.150 63.289 63.200 -0.101 0.000 0.781 454 S HN 0.413 nan 8.310 nan 0.000 0.518 455 G N -0.189 108.576 108.800 -0.057 0.000 2.772 455 G HA2 0.554 4.515 3.960 0.000 0.000 0.284 455 G HA3 0.554 4.515 3.960 0.000 0.000 0.284 455 G C -2.224 172.667 174.900 -0.016 0.000 1.217 455 G CA -0.554 44.528 45.100 -0.030 0.000 0.831 455 G HN 0.192 nan 8.290 nan 0.000 0.523 456 D N -0.309 120.084 120.400 -0.011 0.000 2.596 456 D HA 0.306 4.946 4.640 0.000 0.000 0.234 456 D C -1.034 175.255 176.300 -0.017 0.000 1.181 456 D CA -0.541 53.458 54.000 -0.002 0.000 0.856 456 D CB 2.843 43.654 40.800 0.018 0.000 1.498 456 D HN 0.386 nan 8.370 nan 0.000 0.446 457 K N 2.118 122.505 120.400 -0.021 0.000 2.267 457 K HA 0.427 4.747 4.320 0.000 0.000 0.282 457 K C -0.935 175.655 176.600 -0.018 0.000 1.078 457 K CA -0.223 56.044 56.287 -0.035 0.000 0.903 457 K CB 0.156 32.625 32.500 -0.052 0.000 1.111 457 K HN 0.378 nan 8.250 nan 0.000 0.475 458 I N 3.893 124.453 120.570 -0.017 0.000 2.439 458 I HA 0.130 4.300 4.170 0.000 0.000 0.285 458 I C -0.614 175.495 176.117 -0.013 0.000 1.021 458 I CA -1.072 60.223 61.300 -0.009 0.000 1.091 458 I CB 1.524 39.524 38.000 -0.001 0.000 1.242 458 I HN 0.759 nan 8.210 nan 0.000 0.439 459 N N 4.926 123.619 118.700 -0.012 0.000 2.666 459 N HA -0.198 4.542 4.740 0.000 0.000 0.274 459 N C 0.925 176.423 175.510 -0.020 0.000 1.043 459 N CA 1.081 54.123 53.050 -0.014 0.000 0.782 459 N CB -0.549 37.933 38.487 -0.008 0.000 0.912 459 N HN 1.169 nan 8.380 nan 0.000 0.556 460 G N -1.349 107.435 108.800 -0.028 0.000 2.155 460 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 460 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 460 G C 0.033 174.911 174.900 -0.036 0.000 0.983 460 G CA 0.524 45.603 45.100 -0.035 0.000 0.676 460 G HN 0.762 nan 8.290 nan 0.000 0.528 461 N N -1.570 117.109 118.700 -0.035 0.000 2.853 461 N HA 0.652 5.393 4.740 0.000 0.000 0.258 461 N C -0.819 174.667 175.510 -0.040 0.000 1.444 461 N CA 0.084 53.113 53.050 -0.035 0.000 0.837 461 N CB 1.205 39.680 38.487 -0.021 0.000 1.489 461 N HN 0.226 nan 8.380 nan 0.000 0.529 462 c N 0.092 118.668 118.600 -0.040 0.000 2.456 462 c HA 0.521 5.091 4.570 0.000 0.000 0.325 462 c C 1.693 175.766 174.090 -0.028 0.000 1.217 462 c CA -0.508 55.796 56.329 -0.042 0.000 1.687 462 c CB 0.875 43.349 42.510 -0.061 0.000 2.270 462 c HN 0.820 nan 8.230 nan 0.000 0.499 463 T N -1.227 113.312 114.554 -0.024 0.000 3.081 463 T HA 0.339 4.689 4.350 0.000 0.000 0.250 463 T C 0.791 175.479 174.700 -0.020 0.000 1.100 463 T CA 0.651 62.741 62.100 -0.016 0.000 1.038 463 T CB 0.154 69.017 68.868 -0.008 0.000 0.962 463 T HN 0.908 nan 8.240 nan 0.000 0.516 464 G N 0.925 109.708 108.800 -0.029 0.000 3.264 464 G HA2 0.660 4.620 3.960 0.000 0.000 0.168 464 G HA3 0.660 4.620 3.960 0.000 0.000 0.168 464 G C -0.789 174.089 174.900 -0.035 0.000 1.145 464 G CA -1.253 43.826 45.100 -0.034 0.000 0.855 464 G HN 0.390 nan 8.290 nan 0.000 0.629 465 I N 0.917 121.462 120.570 -0.041 0.000 2.692 465 I HA 0.196 4.366 4.170 0.000 0.000 0.284 465 I C 0.219 176.296 176.117 -0.067 0.000 1.159 465 I CA 0.404 61.681 61.300 -0.037 0.000 1.423 465 I CB 0.906 38.888 38.000 -0.030 0.000 1.380 465 I HN 0.111 nan 8.210 nan 0.000 0.580 466 K N 5.984 126.328 120.400 -0.094 0.000 2.244 466 K HA 0.573 4.893 4.320 0.000 0.000 0.260 466 K C -1.064 175.334 176.600 -0.337 0.000 0.951 466 K CA -0.732 55.416 56.287 -0.233 0.000 0.826 466 K CB 1.738 34.063 32.500 -0.290 0.000 1.108 466 K HN 0.337 nan 8.250 nan 0.000 0.433 467 I N 3.497 123.848 120.570 -0.366 0.000 2.441 467 I HA 0.268 4.438 4.170 0.000 0.000 0.295 467 I C -0.715 175.138 176.117 -0.439 0.000 0.994 467 I CA -0.820 60.285 61.300 -0.326 0.000 1.144 467 I CB 1.147 39.032 38.000 -0.192 0.000 1.314 467 I HN 0.536 nan 8.210 nan 0.000 0.445 468 Y N 4.556 124.809 120.300 -0.079 0.000 2.356 468 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 468 Y C 0.194 176.063 175.900 -0.051 0.000 0.958 468 Y CA -0.883 57.202 58.100 -0.025 0.000 1.196 468 Y CB 1.590 40.025 38.460 -0.042 0.000 1.137 468 Y HN 0.160 nan 8.280 nan 0.000 0.485 469 V N 4.293 124.287 119.914 0.133 0.000 2.406 469 V HA 0.251 4.372 4.120 0.000 0.000 0.272 469 V C 0.264 176.404 176.094 0.077 0.000 1.043 469 V CA -0.731 61.603 62.300 0.058 0.000 0.915 469 V CB 0.813 32.670 31.823 0.057 0.000 0.988 469 V HN 0.918 nan 8.190 nan 0.000 0.466 470 S N 3.062 118.780 115.700 0.031 0.000 2.641 470 S HA 0.159 4.629 4.470 0.000 0.000 0.261 470 S C 0.875 175.488 174.600 0.021 0.000 1.257 470 S CA -0.549 57.666 58.200 0.025 0.000 0.983 470 S CB 0.639 63.841 63.200 0.004 0.000 0.990 470 S HN 0.690 nan 8.310 nan 0.000 0.572 471 D N 1.227 121.636 120.400 0.015 0.000 2.221 471 D HA -0.113 4.528 4.640 0.000 0.000 0.204 471 D C 0.959 177.264 176.300 0.008 0.000 0.982 471 D CA 1.417 55.426 54.000 0.014 0.000 0.857 471 D CB -0.297 40.508 40.800 0.009 0.000 0.934 471 D HN 0.816 nan 8.370 nan 0.000 0.475 472 D N -0.997 119.403 120.400 0.001 0.000 2.358 472 D HA 0.108 4.748 4.640 0.000 0.000 0.224 472 D C 1.392 177.682 176.300 -0.017 0.000 1.123 472 D CA 0.436 54.433 54.000 -0.004 0.000 0.833 472 D CB -0.012 40.787 40.800 -0.002 0.000 0.946 472 D HN 0.164 nan 8.370 nan 0.000 0.505 473 G N 0.633 109.419 108.800 -0.023 0.000 2.168 473 G HA2 -0.285 3.676 3.960 0.000 0.000 0.263 473 G HA3 -0.285 3.676 3.960 0.000 0.000 0.263 473 G C 0.216 175.058 174.900 -0.096 0.000 0.977 473 G CA 0.113 45.177 45.100 -0.060 0.000 0.659 473 G HN 0.343 nan 8.290 nan 0.000 0.533 474 K N 0.341 120.705 120.400 -0.060 0.000 2.144 474 K HA 0.786 5.106 4.320 0.000 0.000 0.270 474 K C 0.220 176.779 176.600 -0.068 0.000 1.005 474 K CA 0.414 56.666 56.287 -0.059 0.000 0.932 474 K CB 1.798 34.283 32.500 -0.024 0.000 1.021 474 K HN 1.030 nan 8.250 nan 0.000 0.462 475 A N 1.655 124.428 122.820 -0.078 0.000 2.547 475 A HA 0.336 4.656 4.320 0.000 0.000 0.297 475 A C -1.610 175.827 177.584 -0.245 0.000 1.056 475 A CA -0.730 51.192 52.037 -0.192 0.000 0.688 475 A CB 0.915 19.708 19.000 -0.345 0.000 1.282 475 A HN 0.817 nan 8.150 nan 0.000 0.400 476 H N 0.534 119.391 119.070 -0.354 0.000 2.502 476 H HA 0.703 5.259 4.556 0.000 0.000 0.327 476 H C -1.546 173.502 175.328 -0.467 0.000 1.099 476 H CA -0.026 55.872 56.048 -0.251 0.000 1.323 476 H CB 0.434 30.116 29.762 -0.132 0.000 1.450 476 H HN 0.421 nan 8.280 nan 0.000 0.502 477 F N 2.358 122.010 119.950 -0.497 0.000 2.529 477 F HA 0.409 4.936 4.527 0.000 0.000 0.320 477 F C -0.328 175.320 175.800 -0.253 0.000 1.118 477 F CA -0.677 57.217 58.000 -0.177 0.000 0.915 477 F CB 2.135 41.219 39.000 0.141 0.000 1.161 477 F HN 0.419 nan 8.300 nan 0.000 0.445 478 S N 4.480 120.248 115.700 0.114 0.000 2.605 478 S HA 0.750 5.220 4.470 0.000 0.000 0.308 478 S C -0.789 173.927 174.600 0.193 0.000 1.113 478 S CA -0.538 57.748 58.200 0.142 0.000 1.049 478 S CB 1.070 64.356 63.200 0.145 0.000 1.001 478 S HN 0.441 nan 8.310 nan 0.000 0.480 479 I N 2.126 122.836 120.570 0.233 0.000 2.497 479 I HA 0.294 4.464 4.170 0.000 0.000 0.284 479 I C 0.063 176.257 176.117 0.129 0.000 1.060 479 I CA -0.440 60.948 61.300 0.147 0.000 1.071 479 I CB 2.009 40.065 38.000 0.093 0.000 1.216 479 I HN 0.554 nan 8.210 nan 0.000 0.442 480 S N 4.514 120.268 115.700 0.089 0.000 2.564 480 S HA 0.083 4.553 4.470 0.000 0.000 0.278 480 S C 1.457 176.091 174.600 0.056 0.000 1.333 480 S CA -0.501 57.747 58.200 0.080 0.000 1.048 480 S CB 0.560 63.798 63.200 0.065 0.000 0.900 480 S HN 0.760 nan 8.310 nan 0.000 0.505 481 N N 2.886 121.617 118.700 0.053 0.000 2.443 481 N HA -0.119 4.621 4.740 0.000 0.000 0.184 481 N C 1.104 176.628 175.510 0.024 0.000 1.037 481 N CA 1.167 54.227 53.050 0.017 0.000 0.896 481 N CB -0.503 37.992 38.487 0.012 0.000 0.959 481 N HN 0.572 nan 8.380 nan 0.000 0.442 482 S N -1.236 114.487 115.700 0.037 0.000 2.597 482 S HA 0.511 4.981 4.470 0.000 0.000 0.224 482 S C 0.739 175.355 174.600 0.027 0.000 0.955 482 S CA -0.532 57.687 58.200 0.032 0.000 0.933 482 S CB -0.111 63.111 63.200 0.036 0.000 0.788 482 S HN 0.501 nan 8.310 nan 0.000 0.488 483 A N 1.693 124.530 122.820 0.027 0.000 2.483 483 A HA 0.291 4.611 4.320 0.000 0.000 0.238 483 A C 1.393 178.988 177.584 0.018 0.000 1.070 483 A CA -0.310 51.739 52.037 0.020 0.000 0.770 483 A CB 0.181 19.192 19.000 0.018 0.000 1.008 483 A HN 0.389 nan 8.150 nan 0.000 0.497 484 E N 0.609 120.812 120.200 0.004 0.000 2.058 484 E HA -0.139 4.212 4.350 0.000 0.000 0.194 484 E C -0.410 176.205 176.600 0.025 0.000 0.997 484 E CA 1.282 57.684 56.400 0.003 0.000 0.801 484 E CB 0.050 29.738 29.700 -0.021 0.000 0.746 484 E HN 0.666 nan 8.360 nan 0.000 0.450 485 D N 0.583 120.987 120.400 0.007 0.000 2.440 485 D HA 0.136 4.776 4.640 0.000 0.000 0.252 485 D C -2.226 174.100 176.300 0.044 0.000 1.180 485 D CA -1.433 52.591 54.000 0.041 0.000 0.894 485 D CB 1.700 42.404 40.800 -0.160 0.000 1.111 485 D HN 0.011 nan 8.370 nan 0.000 0.544 486 P HA 0.104 nan 4.420 nan 0.000 0.246 486 P C -0.806 176.591 177.300 0.162 0.000 1.686 486 P CA -0.214 62.952 63.100 0.110 0.000 0.867 486 P CB -0.861 30.884 31.700 0.075 0.000 1.733 487 F N -1.325 118.517 119.950 -0.179 0.000 2.628 487 F HA 0.650 5.177 4.527 0.000 0.000 0.309 487 F C -1.637 173.953 175.800 -0.350 0.000 1.108 487 F CA -2.010 55.762 58.000 -0.381 0.000 0.971 487 F CB 0.821 39.489 39.000 -0.553 0.000 1.279 487 F HN -0.302 nan 8.300 nan 0.000 0.441 488 I N 2.651 122.992 120.570 -0.382 0.000 2.569 488 I HA 0.833 5.003 4.170 0.000 0.000 0.296 488 I C -0.750 175.164 176.117 -0.339 0.000 1.028 488 I CA -1.213 59.897 61.300 -0.317 0.000 1.082 488 I CB 2.147 40.097 38.000 -0.084 0.000 1.264 488 I HN 1.017 nan 8.210 nan 0.000 0.429 489 A N 7.309 129.988 122.820 -0.235 0.000 2.408 489 A HA 0.874 5.194 4.320 0.000 0.000 0.295 489 A C -0.928 176.684 177.584 0.046 0.000 1.040 489 A CA -0.464 51.474 52.037 -0.165 0.000 0.707 489 A CB 1.281 20.091 19.000 -0.316 0.000 1.235 489 A HN 0.706 nan 8.150 nan 0.000 0.418 490 I N 0.155 120.829 120.570 0.173 0.000 2.730 490 I HA 0.934 5.104 4.170 0.000 0.000 0.298 490 I C -0.620 175.638 176.117 0.235 0.000 1.089 490 I CA -0.923 60.455 61.300 0.130 0.000 1.041 490 I CB 2.342 40.357 38.000 0.024 0.000 1.235 490 I HN 0.945 nan 8.210 nan 0.000 0.423 491 H N 2.794 121.984 119.070 0.200 0.000 2.966 491 H HA 0.751 5.307 4.556 0.000 0.000 0.330 491 H C 0.468 175.919 175.328 0.205 0.000 1.292 491 H CA -0.379 55.717 56.048 0.081 0.000 1.127 491 H CB 1.231 30.915 29.762 -0.130 0.000 1.863 491 H HN 0.637 nan 8.280 nan 0.000 0.543 492 A N 0.022 123.035 122.820 0.322 0.000 1.986 492 A HA -0.181 4.139 4.320 0.000 0.000 0.220 492 A C 1.460 179.155 177.584 0.186 0.000 1.171 492 A CA 1.910 54.094 52.037 0.245 0.000 0.640 492 A CB -0.625 18.451 19.000 0.126 0.000 0.811 492 A HN 0.716 nan 8.150 nan 0.000 0.451 493 E N -0.215 120.187 120.200 0.337 0.000 2.479 493 E HA 0.006 4.356 4.350 0.000 0.000 0.193 493 E C 1.480 178.087 176.600 0.011 0.000 1.049 493 E CA 0.835 57.348 56.400 0.190 0.000 0.870 493 E CB 0.020 29.873 29.700 0.254 0.000 0.944 493 E HN 0.730 nan 8.360 nan 0.000 0.492 494 S N -0.244 115.329 115.700 -0.212 0.000 2.554 494 S HA 0.136 4.606 4.470 0.000 0.000 0.226 494 S C 0.770 175.262 174.600 -0.179 0.000 0.980 494 S CA -0.403 57.650 58.200 -0.245 0.000 0.939 494 S CB 0.252 63.200 63.200 -0.420 0.000 0.832 494 S HN -0.055 nan 8.310 nan 0.000 0.486 495 K N 1.879 122.131 120.400 -0.247 0.000 2.322 495 K HA 0.352 4.673 4.320 0.000 0.000 0.283 495 K C -0.184 176.216 176.600 -0.333 0.000 1.042 495 K CA -0.481 55.469 56.287 -0.561 0.000 0.958 495 K CB 0.479 32.500 32.500 -0.799 0.000 0.984 495 K HN 0.328 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.036 121.223 -0.312 0.000 2.949 496 L HA 0.000 4.340 4.340 0.000 0.000 0.249 496 L CA 0.000 54.728 54.840 -0.187 0.000 0.813 496 L CB 0.000 41.970 42.059 -0.148 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502