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 1mfv_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRWRQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.989 175.900 0.148 0.000 1.272 2 Y CA 0.000 58.205 58.100 0.175 0.000 1.940 2 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 3 S N 1.523 117.313 115.700 0.150 0.000 2.537 3 S HA 0.249 4.721 4.470 0.003 0.000 0.275 3 S C 1.242 175.587 174.600 -0.425 0.000 1.272 3 S CA 0.190 58.330 58.200 -0.100 0.000 1.050 3 S CB 1.430 64.615 63.200 -0.025 0.000 0.961 3 S HN 0.413 nan 8.310 nan 0.000 0.496 4 S N 2.547 117.687 115.700 -0.933 0.000 2.423 4 S HA -0.140 4.332 4.470 0.003 0.000 0.231 4 S C 0.749 175.128 174.600 -0.369 0.000 1.014 4 S CA 0.670 58.027 58.200 -1.404 0.000 0.965 4 S CB -0.493 61.885 63.200 -1.370 0.000 0.785 4 S HN 0.787 nan 8.310 nan 0.000 0.495 5 N N 1.586 120.197 118.700 -0.149 0.000 2.753 5 N HA -0.142 4.600 4.740 0.003 0.000 0.251 5 N C 0.127 175.736 175.510 0.166 0.000 1.097 5 N CA 1.404 54.497 53.050 0.071 0.000 0.786 5 N CB -2.541 35.986 38.487 0.067 0.000 1.137 5 N HN 0.891 nan 8.380 nan 0.000 0.566 6 T N -2.159 112.451 114.554 0.093 0.000 2.766 6 T HA 0.178 4.530 4.350 0.003 0.000 0.295 6 T C 0.611 175.359 174.700 0.079 0.000 1.024 6 T CA -0.388 61.785 62.100 0.122 0.000 1.018 6 T CB 1.449 70.404 68.868 0.145 0.000 1.002 6 T HN 0.094 nan 8.240 nan 0.000 0.532 7 Q N 0.973 120.804 119.800 0.052 0.000 2.361 7 Q HA 0.038 4.380 4.340 0.003 0.000 0.276 7 Q C 0.212 176.225 176.000 0.022 0.000 1.022 7 Q CA -0.206 55.611 55.803 0.024 0.000 0.898 7 Q CB 0.472 29.213 28.738 0.004 0.000 1.246 7 Q HN 0.631 nan 8.270 nan 0.000 0.410 8 Q N 0.661 120.470 119.800 0.015 0.000 2.283 8 Q HA 0.061 4.404 4.340 0.003 0.000 0.301 8 Q C 0.619 176.616 176.000 -0.005 0.000 1.063 8 Q CA 1.753 57.560 55.803 0.007 0.000 0.952 8 Q CB -0.025 28.715 28.738 0.004 0.000 1.166 8 Q HN 0.840 nan 8.270 nan 0.000 0.381 9 G N 3.749 112.541 108.800 -0.014 0.000 2.157 9 G HA2 -0.254 3.708 3.960 0.003 0.000 0.239 9 G HA3 -0.254 3.708 3.960 0.003 0.000 0.239 9 G C -0.256 174.618 174.900 -0.044 0.000 0.982 9 G CA 0.153 45.233 45.100 -0.034 0.000 0.650 9 G HN 0.583 nan 8.290 nan 0.000 0.527 10 R N -0.204 120.281 120.500 -0.025 0.000 2.561 10 R HA 0.624 4.966 4.340 0.003 0.000 0.297 10 R C 0.746 177.031 176.300 -0.026 0.000 0.969 10 R CA 0.026 56.107 56.100 -0.031 0.000 0.879 10 R CB 1.503 31.809 30.300 0.010 0.000 1.178 10 R HN 0.309 nan 8.270 nan 0.000 0.445 11 T N -3.063 111.423 114.554 -0.114 0.000 3.087 11 T HA 0.229 4.581 4.350 0.003 0.000 0.283 11 T C 0.329 174.688 174.700 -0.568 0.000 0.956 11 T CA -0.223 61.732 62.100 -0.241 0.000 0.894 11 T CB 0.553 69.280 68.868 -0.234 0.000 1.160 11 T HN 0.273 nan 8.240 nan 0.000 0.532 12 S N 1.427 116.922 115.700 -0.342 0.000 2.570 12 S HA 0.815 5.287 4.470 0.003 0.000 0.286 12 S C -0.843 173.757 174.600 -0.001 0.000 1.099 12 S CA -0.944 57.051 58.200 -0.342 0.000 0.913 12 S CB 1.848 64.898 63.200 -0.250 0.000 1.085 12 S HN 0.594 nan 8.310 nan 0.000 0.480 13 I N -0.082 120.534 120.570 0.077 0.000 2.648 13 I HA 0.888 5.060 4.170 0.003 0.000 0.304 13 I C -0.708 175.511 176.117 0.170 0.000 1.009 13 I CA -0.798 60.615 61.300 0.188 0.000 1.114 13 I CB 1.611 39.713 38.000 0.171 0.000 1.293 13 I HN 0.391 nan 8.210 nan 0.000 0.449 14 V N 5.518 125.538 119.914 0.176 0.000 2.495 14 V HA 0.385 4.507 4.120 0.003 0.000 0.298 14 V C -0.777 175.354 176.094 0.062 0.000 1.031 14 V CA -0.404 61.952 62.300 0.092 0.000 0.871 14 V CB 1.285 33.071 31.823 -0.061 0.000 0.988 14 V HN 0.946 nan 8.190 nan 0.000 0.432 15 H N 7.004 126.054 119.070 -0.033 0.000 2.934 15 H HA 0.343 4.901 4.556 0.003 0.000 0.273 15 H C -0.260 175.004 175.328 -0.108 0.000 1.121 15 H CA -0.667 55.376 56.048 -0.008 0.000 1.451 15 H CB 0.779 30.569 29.762 0.046 0.000 1.469 15 H HN 0.627 nan 8.280 nan 0.000 0.476 16 L N 7.658 128.784 121.223 -0.161 0.000 2.480 16 L HA 0.045 4.387 4.340 0.003 0.000 0.243 16 L C -0.020 176.765 176.870 -0.142 0.000 1.315 16 L CA -0.511 53.947 54.840 -0.636 0.000 1.231 16 L CB -0.721 40.628 42.059 -1.184 0.000 1.444 16 L HN 0.541 nan 8.230 nan 0.000 0.409 17 F N 3.929 123.695 119.950 -0.307 0.000 2.571 17 F HA -0.036 4.493 4.527 0.003 0.000 0.390 17 F C 1.402 177.422 175.800 0.366 0.000 1.043 17 F CA 0.188 58.059 58.000 -0.215 0.000 1.164 17 F CB -0.076 38.664 39.000 -0.433 0.000 1.049 17 F HN 0.491 nan 8.300 nan 0.000 0.552 18 E N 2.348 122.578 120.200 0.050 0.000 3.673 18 E HA -0.309 4.044 4.350 0.003 0.000 0.309 18 E C -0.462 176.250 176.600 0.188 0.000 0.819 18 E CA 1.024 57.439 56.400 0.025 0.000 1.111 18 E CB -1.706 27.897 29.700 -0.162 0.000 1.561 18 E HN 0.630 nan 8.360 nan 0.000 0.450 19 W N 1.936 123.163 121.300 -0.121 0.000 2.158 19 W HA 0.143 4.805 4.660 0.003 0.000 0.339 19 W C 1.569 177.893 176.519 -0.326 0.000 1.294 19 W CA 0.085 57.232 57.345 -0.330 0.000 1.231 19 W CB 0.235 29.510 29.460 -0.308 0.000 1.143 19 W HN -0.096 nan 8.180 nan 0.000 0.571 20 R N 2.065 122.452 120.500 -0.189 0.000 2.594 20 R HA 0.015 4.357 4.340 0.003 0.000 0.272 20 R C 1.019 177.305 176.300 -0.023 0.000 1.074 20 R CA -0.251 55.668 56.100 -0.301 0.000 1.105 20 R CB 0.464 30.631 30.300 -0.222 0.000 1.008 20 R HN 0.714 nan 8.270 nan 0.000 0.472 21 W N 1.177 122.520 121.300 0.072 0.000 2.363 21 W HA -0.201 4.461 4.660 0.003 0.000 0.296 21 W C 2.046 178.574 176.519 0.016 0.000 1.212 21 W CA 0.392 57.768 57.345 0.052 0.000 1.260 21 W CB -0.324 29.183 29.460 0.078 0.000 1.131 21 W HN 0.478 nan 8.180 nan 0.000 0.530 22 V N -1.828 118.215 119.914 0.215 0.000 2.490 22 V HA -0.241 3.881 4.120 0.003 0.000 0.250 22 V C 1.598 177.740 176.094 0.080 0.000 1.061 22 V CA 2.184 64.553 62.300 0.116 0.000 1.064 22 V CB -0.836 31.024 31.823 0.062 0.000 0.670 22 V HN 0.032 nan 8.190 nan 0.000 0.461 23 D N 0.656 121.093 120.400 0.061 0.000 2.149 23 D HA 0.038 4.680 4.640 0.003 0.000 0.201 23 D C 2.187 178.613 176.300 0.211 0.000 0.972 23 D CA 1.609 55.636 54.000 0.044 0.000 0.835 23 D CB -0.079 40.618 40.800 -0.171 0.000 0.966 23 D HN 0.504 nan 8.370 nan 0.000 0.476 24 I N 1.371 122.103 120.570 0.270 0.000 2.226 24 I HA -0.252 3.920 4.170 0.003 0.000 0.245 24 I C 2.532 178.691 176.117 0.071 0.000 1.100 24 I CA 0.912 62.321 61.300 0.183 0.000 1.374 24 I CB -0.266 37.841 38.000 0.179 0.000 1.057 24 I HN -0.089 nan 8.210 nan 0.000 0.413 25 A N 1.330 124.189 122.820 0.066 0.000 1.873 25 A HA -0.212 4.110 4.320 0.003 0.000 0.218 25 A C 2.297 179.896 177.584 0.024 0.000 1.193 25 A CA 1.708 53.753 52.037 0.013 0.000 0.629 25 A CB -1.014 17.996 19.000 0.018 0.000 0.826 25 A HN 0.385 nan 8.150 nan 0.000 0.447 26 L N -1.134 120.119 121.223 0.050 0.000 2.046 26 L HA -0.209 4.133 4.340 0.003 0.000 0.208 26 L C 2.659 179.573 176.870 0.074 0.000 1.077 26 L CA 1.786 56.658 54.840 0.053 0.000 0.747 26 L CB -0.529 41.560 42.059 0.049 0.000 0.896 26 L HN 0.471 nan 8.230 nan 0.000 0.432 27 E N -0.201 120.060 120.200 0.102 0.000 2.085 27 E HA -0.221 4.131 4.350 0.003 0.000 0.194 27 E C 2.270 178.912 176.600 0.069 0.000 0.994 27 E CA 1.678 58.148 56.400 0.118 0.000 0.801 27 E CB -0.328 29.454 29.700 0.135 0.000 0.743 27 E HN 0.435 nan 8.360 nan 0.000 0.453 28 c N 0.492 119.098 118.600 0.009 0.000 2.398 28 c HA -0.151 4.421 4.570 0.003 0.000 0.276 28 c C 2.460 176.560 174.090 0.017 0.000 1.222 28 c CA 1.352 57.672 56.329 -0.015 0.000 1.746 28 c CB -0.946 41.529 42.510 -0.058 0.000 2.039 28 c HN 0.545 nan 8.230 nan 0.000 0.470 29 E N 0.022 120.237 120.200 0.025 0.000 2.072 29 E HA -0.149 4.203 4.350 0.003 0.000 0.190 29 E C 2.392 179.023 176.600 0.052 0.000 0.982 29 E CA 0.914 57.330 56.400 0.028 0.000 0.803 29 E CB -0.169 29.545 29.700 0.024 0.000 0.755 29 E HN 0.696 nan 8.360 nan 0.000 0.453 30 R N -1.190 119.362 120.500 0.086 0.000 2.246 30 R HA 0.009 4.351 4.340 0.003 0.000 0.199 30 R C 1.082 177.490 176.300 0.181 0.000 0.984 30 R CA 0.874 57.043 56.100 0.115 0.000 1.015 30 R CB 0.154 30.524 30.300 0.118 0.000 0.930 30 R HN 0.213 nan 8.270 nan 0.000 0.475 31 Y N 0.008 120.328 120.300 0.034 0.000 3.147 31 Y HA 0.260 4.812 4.550 0.003 0.000 0.219 31 Y C 1.737 177.671 175.900 0.057 0.000 1.021 31 Y CA -0.196 57.932 58.100 0.046 0.000 1.440 31 Y CB 0.211 38.693 38.460 0.036 0.000 1.472 31 Y HN -0.164 nan 8.280 nan 0.000 0.408 32 L N 0.392 121.694 121.223 0.132 0.000 2.017 32 L HA -0.159 4.183 4.340 0.003 0.000 0.208 32 L C 2.600 179.556 176.870 0.144 0.000 1.073 32 L CA 1.520 56.408 54.840 0.081 0.000 0.745 32 L CB -0.968 41.066 42.059 -0.042 0.000 0.894 32 L HN 0.357 nan 8.230 nan 0.000 0.432 33 A N 0.825 123.683 122.820 0.063 0.000 1.835 33 A HA -0.112 4.210 4.320 0.003 0.000 0.215 33 A C 0.133 177.731 177.584 0.023 0.000 1.199 33 A CA 1.780 53.841 52.037 0.040 0.000 0.615 33 A CB -2.003 17.003 19.000 0.011 0.000 0.838 33 A HN 0.308 nan 8.150 nan 0.000 0.444 34 P HA -0.126 nan 4.420 nan 0.000 0.219 34 P C 0.534 177.803 177.300 -0.051 0.000 1.146 34 P CA 1.270 64.351 63.100 -0.032 0.000 0.808 34 P CB -0.048 31.624 31.700 -0.046 0.000 0.779 35 K N -1.164 119.200 120.400 -0.060 0.000 2.444 35 K HA 0.279 4.601 4.320 0.003 0.000 0.193 35 K C 1.336 177.947 176.600 0.018 0.000 1.024 35 K CA 0.461 56.728 56.287 -0.034 0.000 1.077 35 K CB -0.966 31.503 32.500 -0.052 0.000 0.833 35 K HN 0.202 nan 8.250 nan 0.000 0.517 36 G N 0.776 109.604 108.800 0.048 0.000 2.147 36 G HA2 -0.273 3.689 3.960 0.003 0.000 0.244 36 G HA3 -0.273 3.689 3.960 0.003 0.000 0.244 36 G C -0.206 174.676 174.900 -0.031 0.000 1.005 36 G CA -0.365 44.729 45.100 -0.011 0.000 0.713 36 G HN 0.191 nan 8.290 nan 0.000 0.515 37 F N 0.551 120.495 119.950 -0.010 0.000 2.484 37 F HA 0.460 4.989 4.527 0.003 0.000 0.360 37 F C 1.878 177.690 175.800 0.019 0.000 1.101 37 F CA 1.067 59.074 58.000 0.012 0.000 1.251 37 F CB 1.167 40.190 39.000 0.037 0.000 1.132 37 F HN 0.014 nan 8.300 nan 0.000 0.570 38 G N 1.635 110.545 108.800 0.184 0.000 2.403 38 G HA2 0.374 4.336 3.960 0.003 0.000 0.216 38 G HA3 0.374 4.336 3.960 0.003 0.000 0.216 38 G C 0.517 175.558 174.900 0.234 0.000 1.154 38 G CA 0.711 45.918 45.100 0.178 0.000 0.784 38 G HN 1.043 nan 8.290 nan 0.000 0.538 39 G N -2.292 106.678 108.800 0.284 0.000 2.349 39 G HA2 0.444 4.406 3.960 0.003 0.000 0.294 39 G HA3 0.444 4.406 3.960 0.003 0.000 0.294 39 G C -2.236 172.820 174.900 0.260 0.000 1.380 39 G CA -0.242 45.039 45.100 0.301 0.000 0.811 39 G HN 0.521 nan 8.290 nan 0.000 0.519 40 V N 0.643 120.693 119.914 0.226 0.000 2.525 40 V HA 0.507 4.629 4.120 0.003 0.000 0.299 40 V C -0.043 176.196 176.094 0.242 0.000 1.034 40 V CA -0.617 61.752 62.300 0.115 0.000 0.863 40 V CB 1.554 33.346 31.823 -0.052 0.000 0.999 40 V HN 0.869 nan 8.190 nan 0.000 0.423 41 Q N 3.733 123.687 119.800 0.256 0.000 2.295 41 Q HA 0.557 4.899 4.340 0.003 0.000 0.259 41 Q C -0.495 175.686 176.000 0.301 0.000 0.976 41 Q CA -0.393 55.574 55.803 0.273 0.000 0.923 41 Q CB 1.665 30.503 28.738 0.165 0.000 1.185 41 Q HN 0.796 nan 8.270 nan 0.000 0.410 42 V N 1.304 121.385 119.914 0.278 0.000 2.837 42 V HA 0.552 4.674 4.120 0.003 0.000 0.310 42 V C 0.144 176.502 176.094 0.441 0.000 1.059 42 V CA -0.853 61.684 62.300 0.394 0.000 1.004 42 V CB 1.658 33.705 31.823 0.373 0.000 1.045 42 V HN 0.770 nan 8.190 nan 0.000 0.465 43 S N 3.093 119.105 115.700 0.520 0.000 2.589 43 S HA 0.315 4.787 4.470 0.003 0.000 0.265 43 S C -2.338 172.467 174.600 0.341 0.000 1.342 43 S CA -0.287 58.157 58.200 0.407 0.000 1.005 43 S CB 0.203 63.581 63.200 0.296 0.000 0.909 43 S HN 0.846 nan 8.310 nan 0.000 0.555 44 P HA 0.062 nan 4.420 nan 0.000 0.260 44 P C -1.924 175.500 177.300 0.207 0.000 1.185 44 P CA -0.723 62.442 63.100 0.109 0.000 0.763 44 P CB 0.096 31.734 31.700 -0.104 0.000 0.776 45 P HA -0.037 nan 4.420 nan 0.000 0.255 45 P C -0.163 177.200 177.300 0.104 0.000 1.248 45 P CA 0.584 63.817 63.100 0.222 0.000 0.807 45 P CB 0.136 31.654 31.700 -0.303 0.000 1.150 46 N N 0.675 119.425 118.700 0.083 0.000 2.524 46 N HA 0.035 4.777 4.740 0.003 0.000 0.283 46 N C -0.182 175.290 175.510 -0.062 0.000 1.142 46 N CA -0.402 52.633 53.050 -0.024 0.000 0.984 46 N CB 1.360 39.738 38.487 -0.182 0.000 1.155 46 N HN -0.030 nan 8.380 nan 0.000 0.467 47 E N 0.696 120.843 120.200 -0.088 0.000 2.568 47 E HA -0.121 4.231 4.350 0.003 0.000 0.262 47 E C -0.381 176.128 176.600 -0.153 0.000 0.961 47 E CA 0.178 56.518 56.400 -0.100 0.000 0.945 47 E CB 0.287 29.929 29.700 -0.096 0.000 0.924 47 E HN 0.757 nan 8.360 nan 0.000 0.467 48 N N 1.808 120.424 118.700 -0.140 0.000 2.629 48 N HA 0.235 4.977 4.740 0.003 0.000 0.279 48 N C -0.955 174.440 175.510 -0.192 0.000 1.344 48 N CA -0.780 52.170 53.050 -0.165 0.000 0.789 48 N CB 0.963 39.379 38.487 -0.118 0.000 1.508 48 N HN 0.177 nan 8.380 nan 0.000 0.516 49 V N 0.464 120.258 119.914 -0.201 0.000 2.529 49 V HA 0.237 4.359 4.120 0.003 0.000 0.292 49 V C 0.792 176.835 176.094 -0.085 0.000 1.028 49 V CA -0.479 61.731 62.300 -0.149 0.000 1.074 49 V CB 0.237 32.031 31.823 -0.048 0.000 0.958 49 V HN 0.818 nan 8.190 nan 0.000 0.481 50 A N 7.515 130.310 122.820 -0.042 0.000 2.376 50 A HA 0.550 4.873 4.320 0.003 0.000 0.298 50 A C -0.137 177.372 177.584 -0.124 0.000 1.271 50 A CA -0.242 51.723 52.037 -0.120 0.000 0.926 50 A CB -0.378 18.596 19.000 -0.043 0.000 1.141 50 A HN 0.773 nan 8.150 nan 0.000 0.539 51 I N 2.560 122.970 120.570 -0.265 0.000 2.315 51 I HA 0.236 4.408 4.170 0.003 0.000 0.291 51 I C 0.408 176.292 176.117 -0.389 0.000 1.006 51 I CA -0.279 60.900 61.300 -0.202 0.000 1.265 51 I CB 1.245 39.134 38.000 -0.185 0.000 1.387 51 I HN 0.822 nan 8.210 nan 0.000 0.475 52 H N 2.867 121.880 119.070 -0.095 0.000 2.705 52 H HA 0.198 4.756 4.556 0.003 0.000 0.269 52 H C -0.067 175.248 175.328 -0.023 0.000 0.998 52 H CA 0.043 56.060 56.048 -0.052 0.000 1.193 52 H CB 0.331 30.113 29.762 0.033 0.000 1.485 52 H HN 0.399 nan 8.280 nan 0.000 0.521 53 N N 2.024 120.730 118.700 0.009 0.000 2.531 53 N HA 0.159 4.901 4.740 0.003 0.000 0.268 53 N C -2.511 172.922 175.510 -0.129 0.000 1.023 53 N CA -1.788 51.223 53.050 -0.065 0.000 0.896 53 N CB 1.515 39.992 38.487 -0.016 0.000 1.233 53 N HN 0.020 nan 8.380 nan 0.000 0.512 54 P HA 0.180 nan 4.420 nan 0.000 0.286 54 P C -0.588 176.493 177.300 -0.366 0.000 1.293 54 P CA -0.436 62.319 63.100 -0.575 0.000 0.770 54 P CB 0.603 31.447 31.700 -1.426 0.000 1.206 55 F N 1.932 121.663 119.950 -0.365 0.000 2.468 55 F HA 0.159 4.688 4.527 0.003 0.000 0.356 55 F C 0.658 176.444 175.800 -0.022 0.000 1.167 55 F CA -0.208 57.746 58.000 -0.076 0.000 1.135 55 F CB -0.368 38.677 39.000 0.075 0.000 1.197 55 F HN 0.194 nan 8.300 nan 0.000 0.569 56 R N 3.295 123.370 120.500 -0.709 0.000 3.188 56 R HA -0.153 4.189 4.340 0.003 0.000 0.247 56 R C -2.649 173.419 176.300 -0.388 0.000 0.918 56 R CA 0.247 55.949 56.100 -0.663 0.000 0.629 56 R CB -2.507 27.275 30.300 -0.864 0.000 1.087 56 R HN 0.408 nan 8.270 nan 0.000 0.462 57 P HA -0.061 nan 4.420 nan 0.000 0.272 57 P C 1.598 178.577 177.300 -0.535 0.000 1.230 57 P CA -0.400 62.355 63.100 -0.575 0.000 0.788 57 P CB 0.201 30.927 31.700 -1.624 0.000 0.949 58 W N 3.447 124.605 121.300 -0.237 0.000 2.331 58 W HA -0.142 4.520 4.660 0.004 0.000 0.291 58 W C 1.622 178.218 176.519 0.130 0.000 1.214 58 W CA 0.965 58.289 57.345 -0.035 0.000 1.228 58 W CB -1.851 27.733 29.460 0.207 0.000 1.135 58 W HN 0.487 nan 8.180 nan 0.000 0.537 59 W N 3.319 124.112 121.300 -0.845 0.000 2.937 59 W HA 0.028 4.690 4.660 0.003 0.000 0.245 59 W C 1.668 178.104 176.519 -0.139 0.000 1.306 59 W CA 0.838 57.788 57.345 -0.658 0.000 1.470 59 W CB -1.346 27.358 29.460 -1.260 0.000 1.132 59 W HN 0.208 nan 8.180 nan 0.000 0.675 60 E N 1.986 122.140 120.200 -0.078 0.000 2.204 60 E HA -0.202 4.150 4.350 0.003 0.000 0.195 60 E C 1.829 178.446 176.600 0.030 0.000 0.990 60 E CA 1.060 57.456 56.400 -0.005 0.000 0.821 60 E CB -0.571 29.010 29.700 -0.198 0.000 0.750 60 E HN 0.264 nan 8.360 nan 0.000 0.477 61 R N -0.458 120.048 120.500 0.010 0.000 2.316 61 R HA -0.027 4.315 4.340 0.003 0.000 0.202 61 R C 0.479 176.619 176.300 -0.267 0.000 1.029 61 R CA 0.723 56.743 56.100 -0.133 0.000 1.018 61 R CB -0.043 30.149 30.300 -0.179 0.000 0.888 61 R HN 0.337 nan 8.270 nan 0.000 0.471 62 Y N 0.402 120.818 120.300 0.194 0.000 2.532 62 Y HA 0.187 4.739 4.550 0.003 0.000 0.283 62 Y C 0.166 176.211 175.900 0.242 0.000 1.181 62 Y CA -0.066 58.182 58.100 0.246 0.000 1.256 62 Y CB 0.479 39.128 38.460 0.314 0.000 1.112 62 Y HN -0.103 nan 8.280 nan 0.000 0.521 63 Q N 1.259 121.177 119.800 0.196 0.000 2.700 63 Q HA 0.283 4.625 4.340 0.003 0.000 0.249 63 Q C -2.742 173.249 176.000 -0.016 0.000 1.033 63 Q CA -2.072 53.812 55.803 0.134 0.000 0.804 63 Q CB 1.272 30.084 28.738 0.123 0.000 1.164 63 Q HN 0.081 nan 8.270 nan 0.000 0.500 64 P HA -0.034 nan 4.420 nan 0.000 0.269 64 P C 0.201 177.343 177.300 -0.263 0.000 1.209 64 P CA 0.050 63.032 63.100 -0.196 0.000 0.776 64 P CB 1.225 32.781 31.700 -0.240 0.000 0.876 65 V N 0.622 120.358 119.914 -0.298 0.000 3.307 65 V HA 0.103 4.225 4.120 0.003 0.000 0.244 65 V C 0.854 176.844 176.094 -0.174 0.000 1.196 65 V CA 1.490 63.645 62.300 -0.241 0.000 1.132 65 V CB 0.405 31.945 31.823 -0.472 0.000 0.875 65 V HN 0.806 nan 8.190 nan 0.000 0.468 66 S N -2.206 113.280 115.700 -0.357 0.000 2.703 66 S HA 0.449 4.921 4.470 0.003 0.000 0.273 66 S C -0.824 173.362 174.600 -0.690 0.000 1.178 66 S CA -0.385 57.526 58.200 -0.483 0.000 0.838 66 S CB 0.877 63.959 63.200 -0.197 0.000 1.178 66 S HN -0.017 nan 8.310 nan 0.000 0.494 67 Y N 0.903 121.055 120.300 -0.246 0.000 2.607 67 Y HA 0.458 5.010 4.550 0.003 0.000 0.266 67 Y C 0.565 176.392 175.900 -0.123 0.000 1.178 67 Y CA -0.824 57.043 58.100 -0.388 0.000 1.226 67 Y CB -0.201 37.991 38.460 -0.446 0.000 1.144 67 Y HN 0.394 nan 8.280 nan 0.000 0.528 68 K N 1.320 121.730 120.400 0.017 0.000 2.448 68 K HA 0.163 4.485 4.320 0.003 0.000 0.278 68 K C -0.180 176.453 176.600 0.056 0.000 1.009 68 K CA 0.078 56.407 56.287 0.069 0.000 0.995 68 K CB 0.616 33.140 32.500 0.040 0.000 0.917 68 K HN 0.191 nan 8.250 nan 0.000 0.481 69 L N 3.812 125.084 121.223 0.081 0.000 2.466 69 L HA 0.184 4.526 4.340 0.003 0.000 0.248 69 L C -0.327 176.608 176.870 0.110 0.000 1.240 69 L CA -0.564 54.290 54.840 0.024 0.000 1.180 69 L CB -0.012 41.968 42.059 -0.131 0.000 1.413 69 L HN 0.605 nan 8.230 nan 0.000 0.406 70 c N 1.978 120.640 118.600 0.102 0.000 2.781 70 c HA 0.664 5.236 4.570 0.003 0.000 0.348 70 c C 0.334 174.459 174.090 0.058 0.000 1.051 70 c CA -0.099 56.289 56.329 0.099 0.000 1.347 70 c CB 0.470 43.021 42.510 0.069 0.000 1.846 70 c HN 0.826 nan 8.230 nan 0.000 0.473 71 T N 1.809 116.396 114.554 0.055 0.000 2.681 71 T HA 0.491 4.843 4.350 0.003 0.000 0.296 71 T C 0.913 175.555 174.700 -0.098 0.000 1.157 71 T CA -0.707 61.380 62.100 -0.022 0.000 1.025 71 T CB 1.053 69.919 68.868 -0.002 0.000 1.441 71 T HN 0.512 nan 8.240 nan 0.000 0.504 72 R N 0.167 120.579 120.500 -0.146 0.000 2.241 72 R HA 0.018 4.360 4.340 0.003 0.000 0.224 72 R C 2.110 178.236 176.300 -0.290 0.000 1.101 72 R CA 1.045 57.036 56.100 -0.182 0.000 0.995 72 R CB -0.433 29.762 30.300 -0.175 0.000 0.870 72 R HN 0.550 nan 8.270 nan 0.000 0.463 73 S N -0.424 114.987 115.700 -0.482 0.000 2.461 73 S HA 0.099 4.571 4.470 0.003 0.000 0.228 73 S C 0.837 174.848 174.600 -0.981 0.000 1.005 73 S CA 0.755 58.380 58.200 -0.959 0.000 0.942 73 S CB 0.529 62.561 63.200 -1.947 0.000 0.776 73 S HN 0.660 nan 8.310 nan 0.000 0.514 74 G N 1.343 109.850 108.800 -0.489 0.000 2.369 74 G HA2 0.120 4.082 3.960 0.003 0.000 0.295 74 G HA3 0.120 4.082 3.960 0.003 0.000 0.295 74 G C -1.355 173.684 174.900 0.233 0.000 1.298 74 G CA -0.588 44.462 45.100 -0.084 0.000 0.940 74 G HN 0.336 nan 8.290 nan 0.000 0.536 75 N N -0.632 118.239 118.700 0.284 0.000 2.538 75 N HA 0.423 5.165 4.740 0.003 0.000 0.292 75 N C 1.109 176.812 175.510 0.322 0.000 1.262 75 N CA 0.132 53.337 53.050 0.259 0.000 0.976 75 N CB 0.883 39.468 38.487 0.162 0.000 1.161 75 N HN 0.818 nan 8.380 nan 0.000 0.598 76 E N -0.762 119.571 120.200 0.222 0.000 2.085 76 E HA -0.246 4.106 4.350 0.003 0.000 0.194 76 E C 0.449 177.181 176.600 0.219 0.000 0.994 76 E CA 1.535 58.058 56.400 0.205 0.000 0.801 76 E CB -0.143 29.663 29.700 0.177 0.000 0.743 76 E HN 0.533 nan 8.360 nan 0.000 0.453 77 D N 0.416 120.926 120.400 0.183 0.000 2.117 77 D HA -0.167 4.476 4.640 0.003 0.000 0.197 77 D C 1.797 178.193 176.300 0.159 0.000 0.987 77 D CA 1.208 55.299 54.000 0.151 0.000 0.829 77 D CB -0.156 40.717 40.800 0.121 0.000 0.961 77 D HN 0.377 nan 8.370 nan 0.000 0.460 78 E N -0.382 119.951 120.200 0.222 0.000 2.106 78 E HA -0.138 4.214 4.350 0.003 0.000 0.192 78 E C 1.897 178.638 176.600 0.234 0.000 0.984 78 E CA 0.373 56.931 56.400 0.263 0.000 0.806 78 E CB -0.167 29.747 29.700 0.357 0.000 0.750 78 E HN 0.230 nan 8.360 nan 0.000 0.458 79 F N 1.642 121.606 119.950 0.023 0.000 2.102 79 F HA -0.141 4.388 4.527 0.004 0.000 0.298 79 F C 2.250 177.889 175.800 -0.268 0.000 1.105 79 F CA 1.461 59.191 58.000 -0.450 0.000 1.239 79 F CB 0.094 38.734 39.000 -0.600 0.000 0.991 79 F HN -0.212 nan 8.300 nan 0.000 0.474 80 R N 0.236 120.746 120.500 0.017 0.000 2.081 80 R HA -0.217 4.125 4.340 0.003 0.000 0.235 80 R C 2.330 178.574 176.300 -0.093 0.000 1.131 80 R CA 1.501 57.583 56.100 -0.030 0.000 0.960 80 R CB -0.843 29.516 30.300 0.098 0.000 0.856 80 R HN 0.433 nan 8.270 nan 0.000 0.436 81 N N 0.950 119.627 118.700 -0.039 0.000 2.120 81 N HA -0.219 4.523 4.740 0.003 0.000 0.188 81 N C 1.849 177.302 175.510 -0.095 0.000 1.024 81 N CA 1.433 54.469 53.050 -0.024 0.000 0.852 81 N CB -0.001 38.504 38.487 0.031 0.000 1.003 81 N HN 0.233 nan 8.380 nan 0.000 0.424 82 M N 0.805 120.304 119.600 -0.169 0.000 2.086 82 M HA -0.135 4.347 4.480 0.003 0.000 0.261 82 M C 1.939 178.024 176.300 -0.359 0.000 1.067 82 M CA 1.393 56.553 55.300 -0.232 0.000 1.116 82 M CB -0.103 32.341 32.600 -0.260 0.000 1.348 82 M HN -0.034 nan 8.290 nan 0.000 0.407 83 V N 0.511 120.103 119.914 -0.537 0.000 2.287 83 V HA -0.268 3.854 4.120 0.003 0.000 0.248 83 V C 2.355 178.165 176.094 -0.474 0.000 1.053 83 V CA 2.383 64.349 62.300 -0.558 0.000 1.027 83 V CB -1.321 30.136 31.823 -0.611 0.000 0.646 83 V HN 0.585 nan 8.190 nan 0.000 0.447 84 T N -0.397 113.994 114.554 -0.272 0.000 2.674 84 T HA -0.198 4.154 4.350 0.003 0.000 0.265 84 T C 2.100 176.721 174.700 -0.130 0.000 1.039 84 T CA 1.680 63.721 62.100 -0.099 0.000 1.150 84 T CB -0.234 68.712 68.868 0.130 0.000 0.864 84 T HN 0.408 nan 8.240 nan 0.000 0.427 85 R N -0.078 120.354 120.500 -0.114 0.000 2.096 85 R HA -0.020 4.322 4.340 0.003 0.000 0.235 85 R C 2.761 178.978 176.300 -0.139 0.000 1.127 85 R CA 1.206 57.257 56.100 -0.082 0.000 0.968 85 R CB -0.616 29.652 30.300 -0.054 0.000 0.861 85 R HN 0.384 nan 8.270 nan 0.000 0.440 86 c N 0.540 119.006 118.600 -0.223 0.000 2.489 86 c HA 0.000 4.572 4.570 0.003 0.000 0.279 86 c C 2.288 176.183 174.090 -0.325 0.000 1.266 86 c CA 0.393 56.577 56.329 -0.241 0.000 1.707 86 c CB -0.899 41.452 42.510 -0.265 0.000 2.059 86 c HN 0.512 nan 8.230 nan 0.000 0.481 87 N N 1.681 120.046 118.700 -0.558 0.000 2.149 87 N HA -0.107 4.635 4.740 0.003 0.000 0.188 87 N C 1.305 176.503 175.510 -0.520 0.000 1.019 87 N CA 1.179 53.724 53.050 -0.842 0.000 0.857 87 N CB -0.684 36.623 38.487 -1.967 0.000 0.997 87 N HN 0.500 nan 8.380 nan 0.000 0.426 88 N N 0.305 118.856 118.700 -0.248 0.000 2.364 88 N HA -0.093 4.649 4.740 0.003 0.000 0.183 88 N C 1.373 176.873 175.510 -0.016 0.000 1.022 88 N CA 0.652 53.721 53.050 0.030 0.000 0.883 88 N CB 0.017 38.562 38.487 0.097 0.000 0.965 88 N HN 0.283 nan 8.380 nan 0.000 0.438 89 V N -4.494 115.376 119.914 -0.073 0.000 3.376 89 V HA 0.549 4.671 4.120 0.003 0.000 0.313 89 V C 1.039 177.095 176.094 -0.063 0.000 1.393 89 V CA 0.162 62.433 62.300 -0.048 0.000 1.125 89 V CB -0.060 31.743 31.823 -0.033 0.000 1.037 89 V HN 0.171 nan 8.190 nan 0.000 0.440 90 G N 0.228 108.962 108.800 -0.111 0.000 2.149 90 G HA2 -0.173 3.789 3.960 0.003 0.000 0.235 90 G HA3 -0.173 3.789 3.960 0.003 0.000 0.235 90 G C -0.127 174.722 174.900 -0.085 0.000 1.018 90 G CA 0.078 45.117 45.100 -0.102 0.000 0.728 90 G HN 0.977 nan 8.290 nan 0.000 0.508 91 V N 1.551 121.393 119.914 -0.121 0.000 2.409 91 V HA 0.635 4.757 4.120 0.003 0.000 0.291 91 V C 0.413 176.413 176.094 -0.157 0.000 1.020 91 V CA -1.358 60.895 62.300 -0.079 0.000 0.848 91 V CB 1.570 33.361 31.823 -0.052 0.000 0.990 91 V HN 0.323 nan 8.190 nan 0.000 0.430 92 R N 3.889 124.325 120.500 -0.106 0.000 2.543 92 R HA 0.582 4.924 4.340 0.003 0.000 0.268 92 R C -0.641 175.450 176.300 -0.348 0.000 1.067 92 R CA -0.784 55.168 56.100 -0.247 0.000 1.142 92 R CB 1.059 31.216 30.300 -0.239 0.000 1.110 92 R HN 0.437 nan 8.270 nan 0.000 0.549 93 I N 2.470 122.710 120.570 -0.550 0.000 2.406 93 I HA 0.305 4.477 4.170 0.003 0.000 0.290 93 I C -0.719 174.984 176.117 -0.691 0.000 0.999 93 I CA -0.898 60.114 61.300 -0.481 0.000 1.124 93 I CB 1.135 38.867 38.000 -0.448 0.000 1.289 93 I HN 0.415 nan 8.210 nan 0.000 0.441 94 Y N 4.591 124.843 120.300 -0.080 0.000 2.376 94 Y HA 0.496 5.048 4.550 0.003 0.000 0.340 94 Y C 0.159 176.001 175.900 -0.096 0.000 0.965 94 Y CA -0.923 57.117 58.100 -0.100 0.000 1.078 94 Y CB 2.060 40.589 38.460 0.115 0.000 1.193 94 Y HN 0.184 nan 8.280 nan 0.000 0.452 95 V N 3.155 123.014 119.914 -0.091 0.000 2.439 95 V HA 0.123 4.245 4.120 0.003 0.000 0.282 95 V C -0.247 175.923 176.094 0.126 0.000 1.039 95 V CA -0.799 61.520 62.300 0.033 0.000 0.913 95 V CB 1.493 33.321 31.823 0.010 0.000 0.983 95 V HN 0.675 nan 8.190 nan 0.000 0.460 96 D N 4.562 125.049 120.400 0.145 0.000 2.359 96 D HA 0.270 4.912 4.640 0.003 0.000 0.250 96 D C 0.138 176.547 176.300 0.181 0.000 1.264 96 D CA 0.026 54.111 54.000 0.142 0.000 0.911 96 D CB 1.045 41.954 40.800 0.181 0.000 1.056 96 D HN 0.663 nan 8.370 nan 0.000 0.499 97 A N 4.108 127.026 122.820 0.164 0.000 2.279 97 A HA 0.396 4.718 4.320 0.003 0.000 0.306 97 A C -0.115 177.540 177.584 0.118 0.000 1.300 97 A CA -0.667 51.461 52.037 0.152 0.000 0.925 97 A CB 0.678 19.668 19.000 -0.017 0.000 1.152 97 A HN 0.363 nan 8.150 nan 0.000 0.544 98 V N 5.312 125.305 119.914 0.133 0.000 2.284 98 V HA 0.210 4.333 4.120 0.003 0.000 0.260 98 V C 0.747 176.815 176.094 -0.044 0.000 1.084 98 V CA 0.287 62.605 62.300 0.029 0.000 0.894 98 V CB -0.345 31.487 31.823 0.016 0.000 1.119 98 V HN 0.876 nan 8.190 nan 0.000 0.484 99 I N 0.650 121.175 120.570 -0.076 0.000 4.338 99 I HA 0.361 4.533 4.170 0.003 0.000 0.329 99 I C 1.471 177.541 176.117 -0.078 0.000 1.378 99 I CA 0.183 61.454 61.300 -0.048 0.000 1.170 99 I CB 0.210 38.183 38.000 -0.044 0.000 1.206 99 I HN 0.452 nan 8.210 nan 0.000 0.432 100 N N 1.715 120.343 118.700 -0.120 0.000 2.354 100 N HA -0.069 4.673 4.740 0.003 0.000 0.179 100 N C 0.381 175.921 175.510 0.049 0.000 1.021 100 N CA 0.953 54.013 53.050 0.017 0.000 0.887 100 N CB 0.160 38.765 38.487 0.196 0.000 0.974 100 N HN 0.684 nan 8.380 nan 0.000 0.437 101 H N -3.247 115.834 119.070 0.018 0.000 3.042 101 H HA 0.249 4.807 4.556 0.003 0.000 0.346 101 H C -0.533 174.782 175.328 -0.021 0.000 1.294 101 H CA -0.949 55.106 56.048 0.012 0.000 1.141 101 H CB 0.544 30.317 29.762 0.019 0.000 1.872 101 H HN -0.192 nan 8.280 nan 0.000 0.541 102 M N 1.006 120.668 119.600 0.104 0.000 2.311 102 M HA 0.278 4.760 4.480 0.003 0.000 0.214 102 M C 1.253 177.600 176.300 0.078 0.000 0.868 102 M CA -0.351 54.887 55.300 -0.103 0.000 1.766 102 M CB -0.136 32.103 32.600 -0.601 0.000 1.121 102 M HN 0.849 nan 8.290 nan 0.000 0.870 103 C N -0.107 119.222 119.300 0.049 0.000 2.480 103 C HA 0.768 5.230 4.460 0.003 0.000 0.344 103 C C 0.995 176.056 174.990 0.118 0.000 1.380 103 C CA -0.986 58.110 59.018 0.130 0.000 2.386 103 C CB -0.571 27.262 27.740 0.155 0.000 2.210 103 C HN 0.829 nan 8.230 nan 0.000 0.640 104 G N 1.614 110.468 108.800 0.090 0.000 2.432 104 G HA2 0.185 4.147 3.960 0.003 0.000 0.239 104 G HA3 0.185 4.147 3.960 0.003 0.000 0.239 104 G C 0.932 175.860 174.900 0.046 0.000 1.291 104 G CA 0.287 45.406 45.100 0.033 0.000 0.863 104 G HN 1.051 nan 8.290 nan 0.000 0.560 105 N N 1.433 120.130 118.700 -0.005 0.000 2.364 105 N HA -0.130 4.612 4.740 0.003 0.000 0.183 105 N C 1.575 177.074 175.510 -0.018 0.000 1.022 105 N CA 1.273 54.309 53.050 -0.023 0.000 0.883 105 N CB -0.017 38.437 38.487 -0.055 0.000 0.965 105 N HN 0.436 nan 8.380 nan 0.000 0.438 106 A N 0.447 123.263 122.820 -0.007 0.000 2.348 106 A HA 0.330 4.652 4.320 0.003 0.000 0.224 106 A C 0.622 178.209 177.584 0.006 0.000 1.227 106 A CA -0.410 51.620 52.037 -0.011 0.000 0.885 106 A CB 0.191 19.180 19.000 -0.017 0.000 0.933 106 A HN 0.083 nan 8.150 nan 0.000 0.506 107 V N 1.649 121.590 119.914 0.045 0.000 2.673 107 V HA 0.065 4.188 4.120 0.003 0.000 0.303 107 V C 0.813 176.905 176.094 -0.003 0.000 1.046 107 V CA 0.034 62.380 62.300 0.078 0.000 1.126 107 V CB 0.997 32.944 31.823 0.206 0.000 0.934 107 V HN 0.418 nan 8.190 nan 0.000 0.487 108 S N 3.300 118.976 115.700 -0.039 0.000 2.562 108 S HA 0.453 4.925 4.470 0.003 0.000 0.281 108 S C 0.535 174.940 174.600 -0.325 0.000 1.333 108 S CA -0.172 57.949 58.200 -0.132 0.000 1.052 108 S CB 0.976 64.121 63.200 -0.092 0.000 0.884 108 S HN 1.088 nan 8.310 nan 0.000 0.506 109 A N 2.300 124.897 122.820 -0.371 0.000 2.466 109 A HA 0.665 4.987 4.320 0.003 0.000 0.238 109 A C 1.039 178.291 177.584 -0.553 0.000 1.074 109 A CA 0.486 52.159 52.037 -0.607 0.000 0.774 109 A CB -0.475 18.297 19.000 -0.381 0.000 1.015 109 A HN 1.405 nan 8.150 nan 0.000 0.498 110 G N -0.761 107.576 108.800 -0.771 0.000 2.291 110 G HA2 0.366 4.328 3.960 0.003 0.000 0.249 110 G HA3 0.366 4.328 3.960 0.003 0.000 0.249 110 G C 0.049 174.771 174.900 -0.297 0.000 1.340 110 G CA 0.571 45.481 45.100 -0.315 0.000 1.017 110 G HN 1.823 nan 8.290 nan 0.000 0.470 111 T N -2.253 112.292 114.554 -0.014 0.000 3.355 111 T HA 0.554 4.906 4.350 0.003 0.000 0.276 111 T C 0.595 175.413 174.700 0.196 0.000 1.003 111 T CA 0.916 63.104 62.100 0.146 0.000 0.943 111 T CB 0.719 69.678 68.868 0.152 0.000 1.158 111 T HN 1.135 nan 8.240 nan 0.000 0.513 112 S N 2.818 118.657 115.700 0.232 0.000 4.087 112 S HA 0.503 4.975 4.470 0.003 0.000 0.213 112 S C 0.107 174.888 174.600 0.302 0.000 1.415 112 S CA -0.510 57.836 58.200 0.244 0.000 0.893 112 S CB -0.942 62.379 63.200 0.200 0.000 1.529 112 S HN 0.794 nan 8.310 nan 0.000 0.457 113 S N 1.045 116.866 115.700 0.202 0.000 2.588 113 S HA 0.373 4.845 4.470 0.003 0.000 0.275 113 S C 0.952 175.570 174.600 0.030 0.000 1.130 113 S CA -0.363 57.877 58.200 0.066 0.000 0.855 113 S CB 1.037 64.257 63.200 0.034 0.000 1.116 113 S HN 0.428 nan 8.310 nan 0.000 0.472 114 T N -2.964 111.575 114.554 -0.025 0.000 3.007 114 T HA -0.062 4.290 4.350 0.003 0.000 0.270 114 T C 1.158 175.862 174.700 0.006 0.000 1.107 114 T CA 1.067 63.154 62.100 -0.022 0.000 1.118 114 T CB -0.596 68.240 68.868 -0.052 0.000 0.889 114 T HN 0.631 nan 8.240 nan 0.000 0.506 115 c N 0.976 119.586 118.600 0.017 0.000 3.243 115 c HA 0.667 5.239 4.570 0.003 0.000 0.286 115 c C 2.041 176.166 174.090 0.058 0.000 1.373 115 c CA -0.231 56.120 56.329 0.037 0.000 1.749 115 c CB -1.208 41.323 42.510 0.036 0.000 2.313 115 c HN 0.890 nan 8.230 nan 0.000 0.644 116 G N 1.800 110.644 108.800 0.074 0.000 2.153 116 G HA2 -0.232 3.731 3.960 0.003 0.000 0.252 116 G HA3 -0.232 3.731 3.960 0.003 0.000 0.252 116 G C 0.190 175.170 174.900 0.134 0.000 0.994 116 G CA 0.651 45.813 45.100 0.104 0.000 0.698 116 G HN 0.591 nan 8.290 nan 0.000 0.521 117 S N -0.467 115.312 115.700 0.132 0.000 2.560 117 S HA 0.370 4.842 4.470 0.003 0.000 0.284 117 S C 0.147 174.917 174.600 0.283 0.000 1.327 117 S CA -0.355 57.947 58.200 0.171 0.000 1.055 117 S CB 0.850 64.122 63.200 0.120 0.000 0.868 117 S HN 0.534 nan 8.310 nan 0.000 0.506 118 Y N 3.736 124.123 120.300 0.146 0.000 2.336 118 Y HA 0.477 5.029 4.550 0.003 0.000 0.331 118 Y C -0.380 175.638 175.900 0.197 0.000 1.211 118 Y CA -0.637 57.531 58.100 0.113 0.000 1.346 118 Y CB 0.262 38.730 38.460 0.015 0.000 1.271 118 Y HN 0.569 nan 8.280 nan 0.000 0.538 119 F N 3.404 122.729 119.950 -1.040 0.000 2.665 119 F HA 0.400 4.928 4.527 0.003 0.000 0.308 119 F C -1.967 173.154 175.800 -1.132 0.000 1.112 119 F CA -1.425 55.989 58.000 -0.977 0.000 0.972 119 F CB 1.134 39.746 39.000 -0.647 0.000 1.295 119 F HN 0.398 nan 8.300 nan 0.000 0.440 120 N N 3.634 121.768 118.700 -0.944 0.000 2.664 120 N HA 0.422 5.164 4.740 0.003 0.000 0.257 120 N C -2.509 172.719 175.510 -0.470 0.000 1.108 120 N CA -2.289 50.366 53.050 -0.658 0.000 0.822 120 N CB 1.925 40.192 38.487 -0.367 0.000 1.199 120 N HN 0.298 nan 8.380 nan 0.000 0.529 121 P HA -0.057 nan 4.420 nan 0.000 0.216 121 P C 1.302 178.520 177.300 -0.137 0.000 1.153 121 P CA 1.244 64.276 63.100 -0.115 0.000 0.858 121 P CB 0.216 31.934 31.700 0.030 0.000 0.789 122 G N -0.201 108.513 108.800 -0.144 0.000 2.440 122 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 122 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 122 G C 1.484 176.315 174.900 -0.115 0.000 1.154 122 G CA 1.378 46.408 45.100 -0.117 0.000 0.767 122 G HN 0.445 nan 8.290 nan 0.000 0.552 123 S N -1.282 114.346 115.700 -0.120 0.000 2.577 123 S HA 0.307 4.779 4.470 0.003 0.000 0.219 123 S C 1.100 175.656 174.600 -0.074 0.000 0.962 123 S CA 0.295 58.443 58.200 -0.086 0.000 0.921 123 S CB 0.265 63.433 63.200 -0.053 0.000 0.789 123 S HN 0.335 nan 8.310 nan 0.000 0.497 124 R N 1.071 121.502 120.500 -0.115 0.000 3.651 124 R HA -0.105 4.237 4.340 0.003 0.000 0.292 124 R C -1.603 174.813 176.300 0.193 0.000 1.161 124 R CA 1.059 57.123 56.100 -0.060 0.000 0.787 124 R CB -2.086 28.128 30.300 -0.143 0.000 1.249 124 R HN 0.508 nan 8.270 nan 0.000 0.476 125 D N 0.184 120.574 120.400 -0.017 0.000 2.373 125 D HA 0.186 4.828 4.640 0.003 0.000 0.227 125 D C -0.385 175.830 176.300 -0.141 0.000 1.091 125 D CA -0.005 54.039 54.000 0.074 0.000 0.840 125 D CB 0.501 41.342 40.800 0.068 0.000 1.060 125 D HN 0.003 nan 8.370 nan 0.000 0.502 126 F N 3.168 123.284 119.950 0.277 0.000 2.449 126 F HA 0.238 4.767 4.527 0.003 0.000 0.344 126 F C -1.402 174.498 175.800 0.168 0.000 1.180 126 F CA -1.823 56.315 58.000 0.230 0.000 1.209 126 F CB 1.580 40.749 39.000 0.281 0.000 1.440 126 F HN 0.164 nan 8.300 nan 0.000 0.526 127 P HA -0.105 nan 4.420 nan 0.000 0.230 127 P C 1.378 178.765 177.300 0.145 0.000 1.158 127 P CA 0.859 64.080 63.100 0.201 0.000 0.769 127 P CB 0.302 32.122 31.700 0.201 0.000 0.807 128 A N -0.143 122.760 122.820 0.137 0.000 2.067 128 A HA -0.044 4.278 4.320 0.003 0.000 0.219 128 A C 2.257 179.843 177.584 0.003 0.000 1.158 128 A CA 1.183 53.262 52.037 0.070 0.000 0.661 128 A CB -1.336 17.699 19.000 0.059 0.000 0.801 128 A HN 0.066 nan 8.150 nan 0.000 0.452 129 V N 0.552 120.441 119.914 -0.043 0.000 2.239 129 V HA -0.011 4.111 4.120 0.003 0.000 0.242 129 V C -1.432 174.604 176.094 -0.096 0.000 1.038 129 V CA 1.480 63.664 62.300 -0.193 0.000 1.002 129 V CB -1.300 30.160 31.823 -0.604 0.000 0.641 129 V HN 0.472 nan 8.190 nan 0.000 0.449 130 P HA 0.394 nan 4.420 nan 0.000 0.293 130 P C -1.777 175.590 177.300 0.112 0.000 1.291 130 P CA -0.306 62.836 63.100 0.069 0.000 0.867 130 P CB 1.157 32.951 31.700 0.156 0.000 1.074 131 Y N -0.215 120.287 120.300 0.337 0.000 2.485 131 Y HA 0.538 5.089 4.550 0.003 0.000 0.345 131 Y C 1.109 177.261 175.900 0.419 0.000 0.998 131 Y CA -0.411 57.905 58.100 0.360 0.000 1.059 131 Y CB 2.121 40.742 38.460 0.268 0.000 1.234 131 Y HN 0.458 nan 8.280 nan 0.000 0.461 132 S N -0.830 115.212 115.700 0.569 0.000 2.841 132 S HA 0.575 5.047 4.470 0.003 0.000 0.318 132 S C 1.170 176.060 174.600 0.483 0.000 1.127 132 S CA -0.325 58.158 58.200 0.472 0.000 0.883 132 S CB 1.102 64.521 63.200 0.366 0.000 1.271 132 S HN 0.822 nan 8.310 nan 0.000 0.567 133 G N -0.245 108.693 108.800 0.229 0.000 2.485 133 G HA2 -0.175 3.787 3.960 0.003 0.000 0.221 133 G HA3 -0.175 3.787 3.960 0.003 0.000 0.221 133 G C 0.736 175.662 174.900 0.042 0.000 1.115 133 G CA 0.603 45.745 45.100 0.071 0.000 0.751 133 G HN 0.776 nan 8.290 nan 0.000 0.567 134 W N 0.679 122.090 121.300 0.186 0.000 2.611 134 W HA 0.149 4.809 4.660 0.000 0.000 0.251 134 W C 1.185 177.756 176.519 0.087 0.000 1.265 134 W CA 0.296 57.707 57.345 0.111 0.000 1.295 134 W CB 0.377 29.867 29.460 0.050 0.000 1.129 134 W HN 0.106 nan 8.180 nan 0.000 0.630 135 D N -1.250 119.301 120.400 0.251 0.000 2.363 135 D HA 0.116 4.758 4.640 0.003 0.000 0.214 135 D C -0.348 175.674 176.300 -0.463 0.000 1.093 135 D CA 0.369 54.325 54.000 -0.072 0.000 0.837 135 D CB -0.099 40.621 40.800 -0.133 0.000 0.948 135 D HN 0.020 nan 8.370 nan 0.000 0.507 136 F N 0.077 120.042 119.950 0.026 0.000 2.598 136 F HA 0.323 4.852 4.527 0.003 0.000 0.327 136 F C 1.326 177.138 175.800 0.020 0.000 1.057 136 F CA -1.067 56.927 58.000 -0.010 0.000 0.957 136 F CB 0.918 39.911 39.000 -0.012 0.000 1.278 136 F HN -0.391 nan 8.300 nan 0.000 0.484 137 N N 0.863 119.696 118.700 0.220 0.000 2.362 137 N HA -0.027 4.715 4.740 0.003 0.000 0.204 137 N C 0.750 176.328 175.510 0.113 0.000 1.166 137 N CA 0.320 53.456 53.050 0.142 0.000 0.831 137 N CB -0.281 38.283 38.487 0.128 0.000 1.008 137 N HN 0.547 nan 8.380 nan 0.000 0.472 138 D N -0.055 120.410 120.400 0.109 0.000 2.158 138 D HA -0.138 4.504 4.640 0.003 0.000 0.197 138 D C 1.632 177.955 176.300 0.038 0.000 0.995 138 D CA 1.142 55.172 54.000 0.051 0.000 0.846 138 D CB -0.019 40.791 40.800 0.017 0.000 0.941 138 D HN 0.347 nan 8.370 nan 0.000 0.456 139 G N 0.115 108.944 108.800 0.048 0.000 2.880 139 G HA2 -0.108 3.854 3.960 0.003 0.000 0.209 139 G HA3 -0.108 3.854 3.960 0.003 0.000 0.209 139 G C 1.506 176.438 174.900 0.054 0.000 1.157 139 G CA -0.060 45.066 45.100 0.043 0.000 0.779 139 G HN 0.177 nan 8.290 nan 0.000 0.539 140 K N -0.479 119.963 120.400 0.068 0.000 2.202 140 K HA 0.082 4.404 4.320 0.003 0.000 0.201 140 K C 0.912 177.556 176.600 0.074 0.000 1.051 140 K CA -0.162 56.171 56.287 0.077 0.000 0.977 140 K CB -0.017 32.542 32.500 0.099 0.000 0.792 140 K HN 0.207 nan 8.250 nan 0.000 0.469 141 c N 3.665 122.304 118.600 0.066 0.000 2.642 141 c HA 0.087 4.659 4.570 0.003 0.000 0.420 141 c C 1.284 175.395 174.090 0.034 0.000 1.349 141 c CA -0.033 56.326 56.329 0.050 0.000 1.821 141 c CB 0.036 42.568 42.510 0.036 0.000 2.637 141 c HN 0.534 nan 8.230 nan 0.000 0.605 142 K N 3.721 124.138 120.400 0.029 0.000 2.387 142 K HA 0.125 4.447 4.320 0.003 0.000 0.203 142 K C 0.373 176.978 176.600 0.009 0.000 1.030 142 K CA -0.025 56.275 56.287 0.021 0.000 1.099 142 K CB -0.260 32.257 32.500 0.027 0.000 0.863 142 K HN 0.775 nan 8.250 nan 0.000 0.529 143 T N -2.408 112.147 114.554 0.002 0.000 2.868 143 T HA 0.302 4.654 4.350 0.003 0.000 0.292 143 T C 1.430 176.126 174.700 -0.007 0.000 1.028 143 T CA -0.167 61.929 62.100 -0.007 0.000 1.059 143 T CB 1.583 70.441 68.868 -0.018 0.000 0.991 143 T HN 0.157 nan 8.240 nan 0.000 0.531 144 G N 0.708 109.503 108.800 -0.008 0.000 2.422 144 G HA2 -0.192 3.770 3.960 0.003 0.000 0.218 144 G HA3 -0.192 3.770 3.960 0.003 0.000 0.218 144 G C 1.762 176.654 174.900 -0.013 0.000 1.146 144 G CA 0.838 45.932 45.100 -0.009 0.000 0.769 144 G HN 0.953 nan 8.290 nan 0.000 0.547 145 S N -0.592 115.098 115.700 -0.017 0.000 2.461 145 S HA 0.308 4.780 4.470 0.003 0.000 0.228 145 S C 2.101 176.686 174.600 -0.025 0.000 1.005 145 S CA 1.116 59.303 58.200 -0.022 0.000 0.942 145 S CB -0.158 63.027 63.200 -0.025 0.000 0.776 145 S HN 1.566 nan 8.310 nan 0.000 0.514 146 G N 0.920 109.707 108.800 -0.021 0.000 2.205 146 G HA2 -0.213 3.749 3.960 0.003 0.000 0.261 146 G HA3 -0.213 3.749 3.960 0.003 0.000 0.261 146 G C -0.311 174.572 174.900 -0.028 0.000 0.980 146 G CA 0.377 45.465 45.100 -0.020 0.000 0.632 146 G HN 0.582 nan 8.290 nan 0.000 0.533 147 D N -0.078 120.299 120.400 -0.038 0.000 2.387 147 D HA 0.565 5.207 4.640 0.003 0.000 0.255 147 D C 1.095 177.358 176.300 -0.062 0.000 1.081 147 D CA -0.651 53.317 54.000 -0.053 0.000 0.994 147 D CB 0.748 41.514 40.800 -0.056 0.000 1.127 147 D HN 0.252 nan 8.370 nan 0.000 0.513 148 I N 1.162 121.680 120.570 -0.088 0.000 2.533 148 I HA -0.014 4.158 4.170 0.003 0.000 0.284 148 I C 1.259 177.322 176.117 -0.089 0.000 1.109 148 I CA 0.552 61.774 61.300 -0.131 0.000 1.412 148 I CB 0.412 38.282 38.000 -0.215 0.000 1.396 148 I HN 0.302 nan 8.210 nan 0.000 0.543 149 E N 3.608 123.761 120.200 -0.079 0.000 2.434 149 E HA 0.085 4.437 4.350 0.003 0.000 0.207 149 E C -0.085 176.517 176.600 0.003 0.000 0.929 149 E CA 0.051 56.435 56.400 -0.026 0.000 1.001 149 E CB 0.516 30.203 29.700 -0.022 0.000 1.016 149 E HN 0.548 nan 8.360 nan 0.000 0.502 150 N N -0.420 118.257 118.700 -0.039 0.000 2.572 150 N HA 0.059 4.801 4.740 0.003 0.000 0.287 150 N C -1.050 174.443 175.510 -0.028 0.000 1.136 150 N CA -0.282 52.777 53.050 0.015 0.000 0.900 150 N CB 0.381 38.870 38.487 0.003 0.000 1.484 150 N HN -0.133 nan 8.380 nan 0.000 0.526 151 Y N 1.431 121.722 120.300 -0.015 0.000 2.583 151 Y HA 0.146 4.699 4.550 0.004 0.000 0.293 151 Y C 1.452 177.334 175.900 -0.029 0.000 1.157 151 Y CA 0.394 58.478 58.100 -0.027 0.000 1.315 151 Y CB 0.152 38.594 38.460 -0.031 0.000 1.021 151 Y HN 0.549 nan 8.280 nan 0.000 0.536 152 N N 0.008 118.764 118.700 0.093 0.000 2.494 152 N HA -0.093 4.649 4.740 0.003 0.000 0.182 152 N C -0.195 175.326 175.510 0.019 0.000 1.076 152 N CA 0.770 53.850 53.050 0.051 0.000 0.908 152 N CB -0.046 38.465 38.487 0.041 0.000 0.967 152 N HN 0.286 nan 8.380 nan 0.000 0.449 153 D N -0.077 120.318 120.400 -0.009 0.000 2.460 153 D HA 0.379 5.021 4.640 0.003 0.000 0.232 153 D C 0.676 176.941 176.300 -0.058 0.000 1.079 153 D CA -0.585 53.403 54.000 -0.020 0.000 0.864 153 D CB 1.073 41.861 40.800 -0.020 0.000 1.048 153 D HN 0.003 nan 8.370 nan 0.000 0.523 154 A N 2.994 125.790 122.820 -0.040 0.000 2.019 154 A HA -0.119 4.203 4.320 0.003 0.000 0.219 154 A C 1.976 179.464 177.584 -0.161 0.000 1.164 154 A CA 1.534 53.512 52.037 -0.098 0.000 0.644 154 A CB -0.407 18.566 19.000 -0.044 0.000 0.805 154 A HN 0.592 nan 8.150 nan 0.000 0.449 155 T N 0.308 114.853 114.554 -0.015 0.000 2.737 155 T HA -0.167 4.185 4.350 0.003 0.000 0.265 155 T C 2.154 176.853 174.700 -0.002 0.000 1.038 155 T CA 1.669 63.826 62.100 0.095 0.000 1.144 155 T CB -0.285 68.700 68.868 0.196 0.000 0.866 155 T HN 0.871 nan 8.240 nan 0.000 0.434 156 Q N 0.979 120.756 119.800 -0.038 0.000 2.224 156 Q HA -0.036 4.306 4.340 0.003 0.000 0.203 156 Q C 2.107 178.022 176.000 -0.140 0.000 0.970 156 Q CA 1.114 56.879 55.803 -0.064 0.000 0.865 156 Q CB -0.649 28.051 28.738 -0.064 0.000 0.922 156 Q HN 0.306 nan 8.270 nan 0.000 0.445 157 V N 0.955 120.730 119.914 -0.231 0.000 2.469 157 V HA -0.240 3.882 4.120 0.003 0.000 0.251 157 V C 2.078 178.050 176.094 -0.204 0.000 1.064 157 V CA 2.136 64.255 62.300 -0.301 0.000 1.066 157 V CB -0.469 31.109 31.823 -0.408 0.000 0.667 157 V HN 0.303 nan 8.190 nan 0.000 0.461 158 R N -0.482 119.834 120.500 -0.306 0.000 2.175 158 R HA 0.078 4.420 4.340 0.003 0.000 0.202 158 R C 1.611 177.853 176.300 -0.096 0.000 1.018 158 R CA 0.734 56.610 56.100 -0.374 0.000 1.029 158 R CB -0.231 29.396 30.300 -1.122 0.000 0.959 158 R HN 0.432 nan 8.270 nan 0.000 0.480 159 D N -1.309 119.091 120.400 -0.001 0.000 2.367 159 D HA 0.120 4.762 4.640 0.003 0.000 0.207 159 D C -0.003 176.334 176.300 0.062 0.000 1.034 159 D CA 0.311 54.373 54.000 0.104 0.000 0.861 159 D CB 0.360 41.260 40.800 0.166 0.000 0.943 159 D HN 0.067 nan 8.370 nan 0.000 0.515 160 c N 0.457 119.066 118.600 0.016 0.000 2.531 160 c HA 0.508 5.080 4.570 0.003 0.000 0.369 160 c C 0.502 174.582 174.090 -0.016 0.000 1.258 160 c CA -1.008 55.321 56.329 -0.001 0.000 1.876 160 c CB 1.509 44.001 42.510 -0.029 0.000 2.256 160 c HN 0.041 nan 8.230 nan 0.000 0.510 161 R N 1.218 121.698 120.500 -0.033 0.000 2.248 161 R HA 0.300 4.642 4.340 0.003 0.000 0.328 161 R C -0.623 175.605 176.300 -0.121 0.000 1.067 161 R CA -0.474 55.590 56.100 -0.061 0.000 0.924 161 R CB 0.248 30.516 30.300 -0.054 0.000 1.013 161 R HN 0.478 nan 8.270 nan 0.000 0.454 162 L N 3.490 124.595 121.223 -0.196 0.000 2.638 162 L HA -0.077 4.265 4.340 0.003 0.000 0.273 162 L C 0.646 177.367 176.870 -0.248 0.000 1.147 162 L CA 1.073 55.736 54.840 -0.294 0.000 0.941 162 L CB 0.302 42.037 42.059 -0.540 0.000 1.251 162 L HN 0.846 nan 8.230 nan 0.000 0.479 163 S N 3.925 119.523 115.700 -0.171 0.000 3.581 163 S HA -0.194 4.278 4.470 0.003 0.000 0.354 163 S C 1.226 175.736 174.600 -0.151 0.000 1.059 163 S CA 1.516 59.623 58.200 -0.155 0.000 1.060 163 S CB -1.672 61.415 63.200 -0.189 0.000 0.908 163 S HN 2.248 nan 8.310 nan 0.000 0.475 164 G N -0.861 107.863 108.800 -0.126 0.000 2.179 164 G HA2 -0.288 3.674 3.960 0.003 0.000 0.260 164 G HA3 -0.288 3.674 3.960 0.003 0.000 0.260 164 G C 0.039 174.880 174.900 -0.098 0.000 0.977 164 G CA 0.230 45.271 45.100 -0.099 0.000 0.641 164 G HN 0.931 nan 8.290 nan 0.000 0.533 165 L N 1.312 122.446 121.223 -0.149 0.000 2.477 165 L HA 0.274 4.616 4.340 0.003 0.000 0.272 165 L C 1.369 178.215 176.870 -0.039 0.000 1.157 165 L CA -0.506 54.250 54.840 -0.141 0.000 0.889 165 L CB 0.533 42.344 42.059 -0.413 0.000 1.158 165 L HN 0.125 nan 8.230 nan 0.000 0.473 166 L N 3.756 124.988 121.223 0.015 0.000 2.660 166 L HA -0.099 4.243 4.340 0.003 0.000 0.272 166 L C 0.337 177.357 176.870 0.250 0.000 1.194 166 L CA 0.325 55.185 54.840 0.033 0.000 0.945 166 L CB -0.160 41.792 42.059 -0.179 0.000 1.212 166 L HN 0.572 nan 8.230 nan 0.000 0.490 167 D N 4.092 124.648 120.400 0.260 0.000 2.347 167 D HA 0.317 4.959 4.640 0.003 0.000 0.235 167 D C -0.169 176.264 176.300 0.221 0.000 1.149 167 D CA -0.344 53.789 54.000 0.222 0.000 0.850 167 D CB 0.710 41.586 40.800 0.126 0.000 1.061 167 D HN 0.262 nan 8.370 nan 0.000 0.487 168 L N 2.562 123.802 121.223 0.028 0.000 2.456 168 L HA 0.237 4.579 4.340 0.003 0.000 0.272 168 L C 0.742 177.525 176.870 -0.145 0.000 1.189 168 L CA -0.574 54.086 54.840 -0.299 0.000 0.846 168 L CB 0.759 42.573 42.059 -0.409 0.000 1.111 168 L HN 0.504 nan 8.230 nan 0.000 0.475 169 A N 5.116 127.817 122.820 -0.198 0.000 2.990 169 A HA 0.269 4.591 4.320 0.003 0.000 0.282 169 A C 1.100 178.679 177.584 -0.009 0.000 1.688 169 A CA -0.333 51.683 52.037 -0.036 0.000 1.391 169 A CB -0.516 18.485 19.000 0.002 0.000 1.112 169 A HN 0.811 nan 8.150 nan 0.000 0.588 170 L N 1.213 122.453 121.223 0.029 0.000 2.549 170 L HA -0.080 4.262 4.340 0.003 0.000 0.229 170 L C 2.320 179.229 176.870 0.064 0.000 1.158 170 L CA 1.053 55.919 54.840 0.045 0.000 0.842 170 L CB -0.313 41.792 42.059 0.076 0.000 0.952 170 L HN 0.727 nan 8.230 nan 0.000 0.452 171 G N -0.008 108.834 108.800 0.070 0.000 2.650 171 G HA2 -0.091 3.871 3.960 0.003 0.000 0.214 171 G HA3 -0.091 3.871 3.960 0.003 0.000 0.214 171 G C 0.759 175.678 174.900 0.032 0.000 1.136 171 G CA -0.111 45.011 45.100 0.036 0.000 0.789 171 G HN 0.253 nan 8.290 nan 0.000 0.536 172 K N 0.565 120.995 120.400 0.050 0.000 2.234 172 K HA 0.162 4.484 4.320 0.003 0.000 0.282 172 K C 0.366 177.010 176.600 0.075 0.000 1.039 172 K CA -0.310 56.020 56.287 0.072 0.000 0.928 172 K CB 1.756 34.324 32.500 0.112 0.000 1.039 172 K HN -0.056 nan 8.250 nan 0.000 0.470 173 D N 1.862 122.305 120.400 0.072 0.000 2.149 173 D HA -0.249 4.394 4.640 0.003 0.000 0.198 173 D C 1.472 177.825 176.300 0.088 0.000 0.990 173 D CA 1.511 55.548 54.000 0.062 0.000 0.839 173 D CB 0.051 40.883 40.800 0.053 0.000 0.948 173 D HN 0.623 nan 8.370 nan 0.000 0.460 174 Y N 0.224 120.544 120.300 0.034 0.000 2.145 174 Y HA -0.182 4.371 4.550 0.004 0.000 0.286 174 Y C 2.090 178.049 175.900 0.097 0.000 1.145 174 Y CA 1.490 59.625 58.100 0.058 0.000 1.148 174 Y CB -0.418 38.084 38.460 0.070 0.000 0.981 174 Y HN -0.082 nan 8.280 nan 0.000 0.507 175 V N 0.884 120.868 119.914 0.118 0.000 2.295 175 V HA -0.315 3.807 4.120 0.003 0.000 0.246 175 V C 2.380 178.462 176.094 -0.020 0.000 1.049 175 V CA 2.324 64.666 62.300 0.071 0.000 1.024 175 V CB -0.689 31.147 31.823 0.021 0.000 0.648 175 V HN 0.334 nan 8.190 nan 0.000 0.447 176 R N 0.243 120.727 120.500 -0.027 0.000 2.091 176 R HA -0.147 4.195 4.340 0.003 0.000 0.238 176 R C 2.557 178.799 176.300 -0.096 0.000 1.136 176 R CA 1.828 57.897 56.100 -0.051 0.000 0.959 176 R CB -0.531 29.752 30.300 -0.028 0.000 0.856 176 R HN 0.489 nan 8.270 nan 0.000 0.437 177 S N 0.591 116.220 115.700 -0.118 0.000 2.368 177 S HA -0.061 4.411 4.470 0.003 0.000 0.224 177 S C 1.664 176.141 174.600 -0.204 0.000 1.029 177 S CA 0.944 59.056 58.200 -0.147 0.000 0.988 177 S CB 0.013 63.137 63.200 -0.127 0.000 0.838 177 S HN 0.186 nan 8.310 nan 0.000 0.462 178 K N 1.479 121.707 120.400 -0.287 0.000 2.057 178 K HA 0.089 4.411 4.320 0.003 0.000 0.207 178 K C 1.947 178.398 176.600 -0.249 0.000 1.049 178 K CA 0.915 57.041 56.287 -0.268 0.000 0.931 178 K CB -0.737 31.559 32.500 -0.341 0.000 0.714 178 K HN 0.396 nan 8.250 nan 0.000 0.440 179 I N 1.130 121.574 120.570 -0.211 0.000 2.226 179 I HA -0.268 3.904 4.170 0.003 0.000 0.245 179 I C 2.406 178.360 176.117 -0.272 0.000 1.100 179 I CA 1.282 62.402 61.300 -0.300 0.000 1.374 179 I CB -0.383 37.515 38.000 -0.169 0.000 1.057 179 I HN 0.048 nan 8.210 nan 0.000 0.413 180 A N 0.110 122.799 122.820 -0.217 0.000 1.972 180 A HA -0.258 4.064 4.320 0.003 0.000 0.219 180 A C 2.303 179.758 177.584 -0.216 0.000 1.169 180 A CA 1.853 53.758 52.037 -0.219 0.000 0.635 180 A CB -0.610 18.291 19.000 -0.165 0.000 0.810 180 A HN 0.525 nan 8.150 nan 0.000 0.446 181 E N -1.385 118.710 120.200 -0.174 0.000 2.051 181 E HA -0.253 4.099 4.350 0.003 0.000 0.192 181 E C 1.857 178.417 176.600 -0.067 0.000 0.991 181 E CA 1.506 57.832 56.400 -0.123 0.000 0.799 181 E CB -0.386 29.254 29.700 -0.100 0.000 0.748 181 E HN 0.665 nan 8.360 nan 0.000 0.449 182 Y N 1.101 121.241 120.300 -0.266 0.000 2.097 182 Y HA -0.238 4.314 4.550 0.004 0.000 0.282 182 Y C 2.054 177.855 175.900 -0.164 0.000 1.152 182 Y CA 2.138 60.089 58.100 -0.247 0.000 1.136 182 Y CB -0.439 37.621 38.460 -0.668 0.000 0.975 182 Y HN 0.065 nan 8.280 nan 0.000 0.498 183 M N -0.077 119.245 119.600 -0.464 0.000 2.175 183 M HA -0.196 4.286 4.480 0.003 0.000 0.264 183 M C 1.753 177.926 176.300 -0.211 0.000 1.063 183 M CA 1.472 56.462 55.300 -0.517 0.000 1.119 183 M CB -0.379 31.790 32.600 -0.719 0.000 1.377 183 M HN 0.222 nan 8.290 nan 0.000 0.415 184 N N -0.264 118.287 118.700 -0.247 0.000 2.188 184 N HA -0.169 4.573 4.740 0.003 0.000 0.184 184 N C 1.538 176.997 175.510 -0.085 0.000 1.018 184 N CA 1.139 54.001 53.050 -0.312 0.000 0.858 184 N CB -0.647 37.443 38.487 -0.663 0.000 0.989 184 N HN 0.560 nan 8.380 nan 0.000 0.426 185 H N 0.783 119.772 119.070 -0.134 0.000 2.289 185 H HA -0.074 4.484 4.556 0.003 0.000 0.296 185 H C 2.001 177.321 175.328 -0.014 0.000 1.091 185 H CA 1.347 57.371 56.048 -0.040 0.000 1.274 185 H CB 0.019 29.774 29.762 -0.012 0.000 1.364 185 H HN 0.082 nan 8.280 nan 0.000 0.490 186 L N 0.287 121.455 121.223 -0.092 0.000 2.017 186 L HA -0.210 4.132 4.340 0.003 0.000 0.208 186 L C 2.774 179.639 176.870 -0.007 0.000 1.073 186 L CA 1.150 55.926 54.840 -0.106 0.000 0.745 186 L CB -0.369 41.596 42.059 -0.157 0.000 0.894 186 L HN 0.358 nan 8.230 nan 0.000 0.432 187 I N 0.016 120.603 120.570 0.028 0.000 2.163 187 I HA -0.335 3.837 4.170 0.003 0.000 0.243 187 I C 2.132 178.308 176.117 0.099 0.000 1.085 187 I CA 1.420 62.736 61.300 0.026 0.000 1.347 187 I CB -0.411 37.623 38.000 0.056 0.000 1.044 187 I HN 0.301 nan 8.210 nan 0.000 0.408 188 D N 0.741 121.231 120.400 0.149 0.000 2.144 188 D HA -0.119 4.523 4.640 0.003 0.000 0.200 188 D C 2.220 178.645 176.300 0.209 0.000 0.978 188 D CA 1.187 55.309 54.000 0.203 0.000 0.833 188 D CB -0.244 40.693 40.800 0.227 0.000 0.961 188 D HN 0.352 nan 8.370 nan 0.000 0.470 189 I N -0.032 120.649 120.570 0.185 0.000 2.315 189 I HA -0.185 3.987 4.170 0.003 0.000 0.251 189 I C 1.661 177.903 176.117 0.208 0.000 1.125 189 I CA 1.578 62.986 61.300 0.181 0.000 1.392 189 I CB -0.050 38.039 38.000 0.149 0.000 1.065 189 I HN 0.199 nan 8.210 nan 0.000 0.424 190 G N -0.258 108.644 108.800 0.169 0.000 2.276 190 G HA2 -0.135 3.827 3.960 0.003 0.000 0.177 190 G HA3 -0.135 3.827 3.960 0.003 0.000 0.177 190 G C 0.097 174.986 174.900 -0.019 0.000 1.017 190 G CA -0.393 44.835 45.100 0.213 0.000 0.750 190 G HN 0.040 nan 8.290 nan 0.000 0.506 191 V N 1.117 120.948 119.914 -0.138 0.000 2.763 191 V HA 0.393 4.515 4.120 0.003 0.000 0.306 191 V C 1.701 177.541 176.094 -0.422 0.000 1.059 191 V CA 1.291 63.393 62.300 -0.330 0.000 1.138 191 V CB 1.489 33.090 31.823 -0.370 0.000 0.940 191 V HN 0.875 nan 8.190 nan 0.000 0.489 192 A N 3.277 125.761 122.820 -0.561 0.000 2.238 192 A HA 0.647 4.969 4.320 0.003 0.000 0.210 192 A C 0.940 178.324 177.584 -0.334 0.000 1.179 192 A CA 0.842 52.538 52.037 -0.568 0.000 0.827 192 A CB -0.059 18.636 19.000 -0.508 0.000 0.856 192 A HN 1.386 nan 8.150 nan 0.000 0.488 193 G N -1.940 106.608 108.800 -0.421 0.000 2.323 193 G HA2 0.441 4.403 3.960 0.003 0.000 0.291 193 G HA3 0.441 4.403 3.960 0.003 0.000 0.291 193 G C -1.690 172.852 174.900 -0.597 0.000 1.278 193 G CA -0.737 44.240 45.100 -0.205 0.000 0.860 193 G HN 0.235 nan 8.290 nan 0.000 0.504 194 F N 0.071 120.004 119.950 -0.028 0.000 2.581 194 F HA 0.628 5.158 4.527 0.004 0.000 0.311 194 F C 0.258 175.673 175.800 -0.641 0.000 1.113 194 F CA -0.825 57.039 58.000 -0.227 0.000 0.935 194 F CB 2.424 41.294 39.000 -0.217 0.000 1.232 194 F HN 0.423 nan 8.300 nan 0.000 0.445 195 R N 4.176 124.335 120.500 -0.568 0.000 2.210 195 R HA 0.368 4.710 4.340 0.003 0.000 0.338 195 R C -0.979 175.162 176.300 -0.266 0.000 1.062 195 R CA -0.361 55.236 56.100 -0.839 0.000 0.902 195 R CB 0.271 30.206 30.300 -0.608 0.000 1.050 195 R HN 0.545 nan 8.270 nan 0.000 0.461 196 I N 4.522 124.961 120.570 -0.219 0.000 2.294 196 I HA 0.031 4.203 4.170 0.003 0.000 0.295 196 I C 0.445 176.560 176.117 -0.004 0.000 1.098 196 I CA -0.595 60.657 61.300 -0.079 0.000 1.277 196 I CB 0.082 38.036 38.000 -0.077 0.000 1.434 196 I HN 0.572 nan 8.210 nan 0.000 0.498 197 D N 5.753 126.196 120.400 0.070 0.000 2.472 197 D HA 0.244 4.886 4.640 0.003 0.000 0.237 197 D C 1.014 177.399 176.300 0.142 0.000 1.141 197 D CA 0.663 54.758 54.000 0.158 0.000 0.875 197 D CB 0.767 41.734 40.800 0.278 0.000 1.192 197 D HN 0.785 nan 8.370 nan 0.000 0.450 198 A N 2.709 125.631 122.820 0.169 0.000 2.822 198 A HA -0.248 4.074 4.320 0.003 0.000 0.287 198 A C 1.898 179.580 177.584 0.163 0.000 1.479 198 A CA 1.218 53.396 52.037 0.235 0.000 0.779 198 A CB -2.106 17.067 19.000 0.289 0.000 1.022 198 A HN 0.454 nan 8.150 nan 0.000 0.532 199 S N -0.574 115.129 115.700 0.006 0.000 2.400 199 S HA -0.184 4.288 4.470 0.003 0.000 0.232 199 S C 1.835 176.271 174.600 -0.274 0.000 1.025 199 S CA 1.591 59.711 58.200 -0.132 0.000 0.993 199 S CB -0.175 62.857 63.200 -0.281 0.000 0.808 199 S HN 0.853 nan 8.310 nan 0.000 0.478 200 K N 0.669 120.860 120.400 -0.347 0.000 2.211 200 K HA -0.155 4.167 4.320 0.003 0.000 0.204 200 K C 1.130 177.478 176.600 -0.419 0.000 1.047 200 K CA 1.211 57.256 56.287 -0.404 0.000 0.935 200 K CB -0.152 32.101 32.500 -0.412 0.000 0.728 200 K HN 0.501 nan 8.250 nan 0.000 0.452 201 H N -0.506 118.526 119.070 -0.063 0.000 2.533 201 H HA 0.152 4.710 4.556 0.003 0.000 0.271 201 H C 0.087 175.353 175.328 -0.104 0.000 1.000 201 H CA 0.398 56.395 56.048 -0.086 0.000 1.149 201 H CB 0.057 29.805 29.762 -0.024 0.000 1.375 201 H HN 0.187 nan 8.280 nan 0.000 0.582 202 M N -0.296 119.295 119.600 -0.014 0.000 2.530 202 M HA 0.191 4.673 4.480 0.003 0.000 0.307 202 M C -1.021 175.279 176.300 0.000 0.000 1.161 202 M CA -0.869 54.439 55.300 0.013 0.000 0.903 202 M CB 2.345 35.015 32.600 0.117 0.000 1.711 202 M HN -0.014 nan 8.290 nan 0.000 0.451 203 W N 2.542 123.893 121.300 0.086 0.000 2.251 203 W HA 0.193 4.855 4.660 0.003 0.000 0.327 203 W C -1.698 174.808 176.519 -0.022 0.000 1.361 203 W CA -0.910 56.443 57.345 0.014 0.000 1.234 203 W CB -0.277 29.177 29.460 -0.010 0.000 1.212 203 W HN 0.488 nan 8.180 nan 0.000 0.557 204 P HA -0.234 nan 4.420 nan 0.000 0.217 204 P C 1.731 179.046 177.300 0.026 0.000 1.151 204 P CA 2.554 65.574 63.100 -0.134 0.000 0.849 204 P CB 0.029 31.503 31.700 -0.378 0.000 0.787 205 G N -0.696 108.148 108.800 0.073 0.000 2.422 205 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 205 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 205 G C 1.210 176.145 174.900 0.059 0.000 1.140 205 G CA 0.716 45.843 45.100 0.044 0.000 0.775 205 G HN 0.191 nan 8.290 nan 0.000 0.545 206 D N 0.618 121.093 120.400 0.125 0.000 2.123 206 D HA -0.017 4.625 4.640 0.003 0.000 0.200 206 D C 2.609 178.950 176.300 0.069 0.000 0.976 206 D CA 0.263 54.326 54.000 0.105 0.000 0.831 206 D CB -0.125 40.780 40.800 0.176 0.000 0.974 206 D HN 0.346 nan 8.370 nan 0.000 0.469 207 I N 0.969 121.591 120.570 0.088 0.000 2.163 207 I HA -0.314 3.858 4.170 0.003 0.000 0.243 207 I C 2.349 178.478 176.117 0.019 0.000 1.085 207 I CA 1.124 62.455 61.300 0.052 0.000 1.347 207 I CB -0.232 37.830 38.000 0.103 0.000 1.044 207 I HN -0.039 nan 8.210 nan 0.000 0.408 208 K N 1.950 122.367 120.400 0.029 0.000 2.032 208 K HA -0.189 4.133 4.320 0.003 0.000 0.209 208 K C 2.053 178.652 176.600 -0.002 0.000 1.048 208 K CA 1.993 58.287 56.287 0.012 0.000 0.927 208 K CB -0.480 32.030 32.500 0.017 0.000 0.712 208 K HN 0.273 nan 8.250 nan 0.000 0.441 209 A N 0.636 123.456 122.820 0.001 0.000 1.940 209 A HA -0.097 4.225 4.320 0.003 0.000 0.219 209 A C 2.272 179.840 177.584 -0.025 0.000 1.176 209 A CA 1.789 53.821 52.037 -0.008 0.000 0.631 209 A CB -0.670 18.329 19.000 -0.003 0.000 0.814 209 A HN 0.399 nan 8.150 nan 0.000 0.446 210 I N -0.328 120.220 120.570 -0.036 0.000 2.202 210 I HA -0.251 3.921 4.170 0.003 0.000 0.242 210 I C 2.335 178.397 176.117 -0.091 0.000 1.091 210 I CA 1.127 62.382 61.300 -0.074 0.000 1.368 210 I CB -0.341 37.602 38.000 -0.095 0.000 1.058 210 I HN 0.282 nan 8.210 nan 0.000 0.410 211 L N 0.202 121.378 121.223 -0.078 0.000 2.079 211 L HA -0.254 4.088 4.340 0.003 0.000 0.210 211 L C 2.293 179.135 176.870 -0.047 0.000 1.081 211 L CA 1.208 56.003 54.840 -0.076 0.000 0.752 211 L CB -0.805 41.217 42.059 -0.061 0.000 0.896 211 L HN 0.341 nan 8.230 nan 0.000 0.433 212 D N 0.925 121.307 120.400 -0.030 0.000 2.190 212 D HA -0.203 4.439 4.640 0.003 0.000 0.200 212 D C 1.889 178.182 176.300 -0.011 0.000 0.992 212 D CA 1.354 55.346 54.000 -0.014 0.000 0.854 212 D CB 0.126 40.921 40.800 -0.008 0.000 0.936 212 D HN 0.264 nan 8.370 nan 0.000 0.462 213 K N -0.588 119.795 120.400 -0.029 0.000 2.459 213 K HA 0.116 4.438 4.320 0.003 0.000 0.193 213 K C 0.535 177.122 176.600 -0.022 0.000 1.030 213 K CA -0.111 56.162 56.287 -0.024 0.000 1.026 213 K CB 0.478 32.947 32.500 -0.052 0.000 0.809 213 K HN 0.190 nan 8.250 nan 0.000 0.504 214 L N 1.539 122.741 121.223 -0.034 0.000 2.371 214 L HA 0.139 4.481 4.340 0.003 0.000 0.272 214 L C 0.592 177.513 176.870 0.084 0.000 1.124 214 L CA -0.382 54.433 54.840 -0.043 0.000 0.816 214 L CB 0.490 42.514 42.059 -0.058 0.000 1.129 214 L HN 0.232 nan 8.230 nan 0.000 0.448 215 H N 1.359 120.425 119.070 -0.006 0.000 2.745 215 H HA 0.048 4.606 4.556 0.003 0.000 0.373 215 H C -0.086 175.241 175.328 -0.001 0.000 1.226 215 H CA -0.614 55.435 56.048 0.002 0.000 1.435 215 H CB 0.571 30.342 29.762 0.014 0.000 1.461 215 H HN 0.586 nan 8.280 nan 0.000 0.616 216 N N 0.362 119.138 118.700 0.126 0.000 2.371 216 N HA 0.067 4.809 4.740 0.003 0.000 0.243 216 N C -0.267 175.277 175.510 0.058 0.000 1.287 216 N CA -0.521 52.564 53.050 0.058 0.000 0.911 216 N CB 0.695 39.204 38.487 0.037 0.000 1.142 216 N HN 0.216 nan 8.380 nan 0.000 0.451 217 L N 1.054 122.262 121.223 -0.024 0.000 2.473 217 L HA 0.031 4.373 4.340 0.003 0.000 0.268 217 L C 1.067 178.024 176.870 0.145 0.000 1.215 217 L CA -0.312 54.475 54.840 -0.088 0.000 0.823 217 L CB 0.100 41.814 42.059 -0.574 0.000 1.099 217 L HN 0.627 nan 8.230 nan 0.000 0.483 218 N N 1.091 119.969 118.700 0.297 0.000 2.374 218 N HA -0.102 4.640 4.740 0.003 0.000 0.269 218 N C 0.975 176.692 175.510 0.345 0.000 1.310 218 N CA 0.327 53.588 53.050 0.351 0.000 0.877 218 N CB 0.867 39.635 38.487 0.468 0.000 1.096 218 N HN 0.671 nan 8.380 nan 0.000 0.484 219 S N 2.934 118.723 115.700 0.149 0.000 2.547 219 S HA -0.038 4.434 4.470 0.003 0.000 0.235 219 S C 1.201 175.783 174.600 -0.029 0.000 0.980 219 S CA 0.235 58.484 58.200 0.082 0.000 0.941 219 S CB 0.002 63.222 63.200 0.033 0.000 0.763 219 S HN 0.570 nan 8.310 nan 0.000 0.532 220 N N 0.577 119.183 118.700 -0.156 0.000 2.216 220 N HA -0.006 4.736 4.740 0.003 0.000 0.183 220 N C 0.859 176.106 175.510 -0.439 0.000 1.017 220 N CA 1.196 53.997 53.050 -0.416 0.000 0.861 220 N CB -0.125 37.883 38.487 -0.799 0.000 0.986 220 N HN 0.622 nan 8.380 nan 0.000 0.428 221 W N -0.303 120.894 121.300 -0.172 0.000 2.915 221 W HA 0.288 4.950 4.660 0.003 0.000 0.276 221 W C -0.127 176.029 176.519 -0.605 0.000 1.215 221 W CA -0.229 56.840 57.345 -0.460 0.000 1.514 221 W CB 0.017 29.018 29.460 -0.764 0.000 1.017 221 W HN -0.167 nan 8.180 nan 0.000 0.598 222 F N 0.986 121.049 119.950 0.188 0.000 2.508 222 F HA 0.440 4.969 4.527 0.004 0.000 0.325 222 F C -1.988 173.847 175.800 0.059 0.000 1.090 222 F CA -2.934 55.131 58.000 0.108 0.000 0.945 222 F CB 0.201 39.258 39.000 0.096 0.000 1.156 222 F HN -0.462 nan 8.300 nan 0.000 0.463 223 P HA 0.017 nan 4.420 nan 0.000 0.265 223 P C -0.620 176.753 177.300 0.122 0.000 1.193 223 P CA -0.028 63.147 63.100 0.125 0.000 0.765 223 P CB 0.438 32.199 31.700 0.102 0.000 0.823 224 E N 1.751 121.998 120.200 0.078 0.000 2.653 224 E HA 0.190 4.542 4.350 0.003 0.000 0.264 224 E C 1.569 178.202 176.600 0.054 0.000 0.949 224 E CA 2.120 58.555 56.400 0.059 0.000 0.953 224 E CB -0.544 29.176 29.700 0.033 0.000 0.925 224 E HN 0.727 nan 8.360 nan 0.000 0.475 225 G N 2.376 111.203 108.800 0.046 0.000 2.159 225 G HA2 -0.307 3.655 3.960 0.003 0.000 0.256 225 G HA3 -0.307 3.655 3.960 0.003 0.000 0.256 225 G C 0.278 175.199 174.900 0.036 0.000 0.977 225 G CA 0.249 45.371 45.100 0.036 0.000 0.652 225 G HN 0.491 nan 8.290 nan 0.000 0.531 226 S N 0.623 116.350 115.700 0.044 0.000 2.549 226 S HA 0.458 4.930 4.470 0.003 0.000 0.283 226 S C 0.505 175.089 174.600 -0.026 0.000 1.320 226 S CA 0.136 58.348 58.200 0.019 0.000 1.058 226 S CB 1.049 64.272 63.200 0.037 0.000 0.882 226 S HN 0.482 nan 8.310 nan 0.000 0.498 227 K N 3.292 123.673 120.400 -0.032 0.000 2.164 227 K HA 0.419 4.741 4.320 0.003 0.000 0.258 227 K C -2.630 173.940 176.600 -0.050 0.000 0.951 227 K CA -2.294 53.975 56.287 -0.031 0.000 0.844 227 K CB 0.928 33.418 32.500 -0.017 0.000 1.099 227 K HN 0.331 nan 8.250 nan 0.000 0.435 228 P HA -0.113 nan 4.420 nan 0.000 0.265 228 P C -0.622 176.739 177.300 0.101 0.000 1.193 228 P CA -0.028 63.075 63.100 0.004 0.000 0.765 228 P CB 0.282 32.053 31.700 0.118 0.000 0.823 229 F N 5.045 124.979 119.950 -0.026 0.000 2.504 229 F HA 0.181 4.711 4.527 0.004 0.000 0.369 229 F C -0.093 175.745 175.800 0.064 0.000 1.082 229 F CA -0.651 57.353 58.000 0.006 0.000 1.216 229 F CB -0.095 38.945 39.000 0.066 0.000 1.108 229 F HN 0.119 nan 8.300 nan 0.000 0.554 230 I N 8.886 129.273 120.570 -0.306 0.000 2.382 230 I HA 0.177 4.349 4.170 0.003 0.000 0.286 230 I C -1.019 174.809 176.117 -0.480 0.000 1.002 230 I CA -0.824 60.287 61.300 -0.315 0.000 1.135 230 I CB 0.804 38.712 38.000 -0.154 0.000 1.288 230 I HN 0.511 nan 8.210 nan 0.000 0.448 231 Y N 3.587 123.537 120.300 -0.584 0.000 2.350 231 Y HA 0.727 5.279 4.550 0.004 0.000 0.338 231 Y C -0.482 175.324 175.900 -0.157 0.000 0.961 231 Y CA -1.260 56.602 58.100 -0.396 0.000 1.100 231 Y CB 0.879 39.050 38.460 -0.481 0.000 1.179 231 Y HN 0.487 nan 8.280 nan 0.000 0.454 232 Q N 2.685 122.501 119.800 0.026 0.000 2.278 232 Q HA 0.193 4.535 4.340 0.003 0.000 0.257 232 Q C -0.583 175.448 176.000 0.051 0.000 0.928 232 Q CA -0.747 55.054 55.803 -0.004 0.000 0.932 232 Q CB 1.887 30.626 28.738 0.002 0.000 1.221 232 Q HN 0.712 nan 8.270 nan 0.000 0.434 233 E N 3.200 123.429 120.200 0.049 0.000 2.104 233 E HA 0.160 4.512 4.350 0.003 0.000 0.278 233 E C -1.352 175.282 176.600 0.056 0.000 1.127 233 E CA -0.159 56.338 56.400 0.160 0.000 0.897 233 E CB 0.432 30.241 29.700 0.181 0.000 1.043 233 E HN 0.321 nan 8.360 nan 0.000 0.410 234 V N 7.168 127.145 119.914 0.105 0.000 2.447 234 V HA 0.289 4.411 4.120 0.003 0.000 0.292 234 V C 0.124 176.267 176.094 0.082 0.000 1.021 234 V CA -0.682 61.590 62.300 -0.046 0.000 0.850 234 V CB 1.488 33.188 31.823 -0.205 0.000 1.005 234 V HN 0.603 nan 8.190 nan 0.000 0.426 235 I N 4.215 124.700 120.570 -0.142 0.000 2.329 235 I HA 0.267 4.439 4.170 0.003 0.000 0.295 235 I C -0.273 175.785 176.117 -0.097 0.000 1.109 235 I CA 0.354 61.476 61.300 -0.296 0.000 1.297 235 I CB 0.433 38.072 38.000 -0.601 0.000 1.433 235 I HN 0.581 nan 8.210 nan 0.000 0.509 236 D N 7.257 127.678 120.400 0.036 0.000 2.446 236 D HA 0.225 4.867 4.640 0.003 0.000 0.251 236 D C -0.011 176.323 176.300 0.058 0.000 1.137 236 D CA -0.433 53.587 54.000 0.033 0.000 0.890 236 D CB 1.287 42.119 40.800 0.054 0.000 1.071 236 D HN 0.184 nan 8.370 nan 0.000 0.528 237 L N 2.709 123.948 121.223 0.027 0.000 2.653 237 L HA 0.503 4.846 4.340 0.003 0.000 0.231 237 L C 1.169 178.065 176.870 0.044 0.000 1.153 237 L CA 0.470 55.337 54.840 0.045 0.000 0.933 237 L CB -0.565 41.509 42.059 0.025 0.000 1.175 237 L HN 0.738 nan 8.230 nan 0.000 0.473 238 G N -1.380 107.442 108.800 0.037 0.000 2.707 238 G HA2 0.275 4.237 3.960 0.003 0.000 0.686 238 G HA3 0.275 4.237 3.960 0.003 0.000 0.686 238 G C 0.633 175.543 174.900 0.017 0.000 1.315 238 G CA -0.487 44.632 45.100 0.032 0.000 0.832 238 G HN 0.790 nan 8.290 nan 0.000 0.573 239 G N -0.858 107.952 108.800 0.016 0.000 2.162 239 G HA2 -0.115 3.847 3.960 0.003 0.000 0.260 239 G HA3 -0.115 3.847 3.960 0.003 0.000 0.260 239 G C 0.201 175.109 174.900 0.014 0.000 0.976 239 G CA 1.668 46.775 45.100 0.012 0.000 0.655 239 G HN 1.228 nan 8.290 nan 0.000 0.533 240 E N -0.306 119.905 120.200 0.018 0.000 2.277 240 E HA 0.423 4.775 4.350 0.003 0.000 0.266 240 E C -1.567 175.051 176.600 0.029 0.000 0.901 240 E CA -1.799 54.619 56.400 0.031 0.000 0.782 240 E CB 2.289 32.011 29.700 0.037 0.000 1.228 240 E HN 0.027 nan 8.360 nan 0.000 0.424 241 P HA -0.040 nan 4.420 nan 0.000 0.223 241 P C 0.252 177.564 177.300 0.020 0.000 1.151 241 P CA 1.001 64.114 63.100 0.022 0.000 0.787 241 P CB 0.434 32.147 31.700 0.020 0.000 0.788 242 I N 0.723 121.306 120.570 0.023 0.000 2.365 242 I HA 0.169 4.341 4.170 0.003 0.000 0.291 242 I C 0.738 176.882 176.117 0.045 0.000 1.004 242 I CA -0.480 60.840 61.300 0.034 0.000 1.311 242 I CB 0.844 38.860 38.000 0.026 0.000 1.401 242 I HN -0.280 nan 8.210 nan 0.000 0.491 243 K N 3.916 124.346 120.400 0.051 0.000 2.259 243 K HA 0.315 4.637 4.320 0.003 0.000 0.249 243 K C 0.860 177.490 176.600 0.051 0.000 0.942 243 K CA -0.470 55.834 56.287 0.028 0.000 0.816 243 K CB 1.857 34.348 32.500 -0.015 0.000 1.155 243 K HN 0.665 nan 8.250 nan 0.000 0.428 244 S N 0.214 115.928 115.700 0.023 0.000 2.383 244 S HA -0.212 4.260 4.470 0.003 0.000 0.229 244 S C 1.843 176.284 174.600 -0.265 0.000 1.030 244 S CA 1.886 60.100 58.200 0.022 0.000 1.002 244 S CB -0.426 62.836 63.200 0.104 0.000 0.829 244 S HN 0.668 nan 8.310 nan 0.000 0.467 245 S N 2.310 117.661 115.700 -0.582 0.000 2.419 245 S HA -0.184 4.288 4.470 0.003 0.000 0.235 245 S C 1.269 175.439 174.600 -0.717 0.000 1.019 245 S CA 1.276 58.677 58.200 -1.332 0.000 0.982 245 S CB -0.834 61.980 63.200 -0.643 0.000 0.789 245 S HN 0.482 nan 8.310 nan 0.000 0.490 246 D N 0.520 120.741 120.400 -0.297 0.000 2.311 246 D HA -0.066 4.576 4.640 0.003 0.000 0.212 246 D C 0.578 176.652 176.300 -0.378 0.000 0.972 246 D CA 1.021 54.859 54.000 -0.270 0.000 0.887 246 D CB -0.289 40.355 40.800 -0.260 0.000 0.915 246 D HN 0.662 nan 8.370 nan 0.000 0.497 247 Y N -1.310 118.898 120.300 -0.153 0.000 2.467 247 Y HA 0.138 4.690 4.550 0.003 0.000 0.250 247 Y C 1.333 177.356 175.900 0.206 0.000 1.155 247 Y CA -0.470 57.644 58.100 0.023 0.000 1.249 247 Y CB 0.067 38.552 38.460 0.041 0.000 1.146 247 Y HN -0.172 nan 8.280 nan 0.000 0.524 248 F N -0.230 119.835 119.950 0.191 0.000 2.293 248 F HA -0.031 4.498 4.527 0.004 0.000 0.300 248 F C 2.306 178.260 175.800 0.257 0.000 1.086 248 F CA 0.909 59.032 58.000 0.204 0.000 1.375 248 F CB -1.221 37.851 39.000 0.121 0.000 1.045 248 F HN 0.112 nan 8.300 nan 0.000 0.516 249 G N -0.297 108.711 108.800 0.346 0.000 2.471 249 G HA2 -0.221 3.741 3.960 0.003 0.000 0.219 249 G HA3 -0.221 3.741 3.960 0.003 0.000 0.219 249 G C 1.542 176.575 174.900 0.223 0.000 1.125 249 G CA 0.635 45.894 45.100 0.266 0.000 0.775 249 G HN 0.283 nan 8.290 nan 0.000 0.548 250 N N 0.357 119.178 118.700 0.202 0.000 2.388 250 N HA 0.233 4.975 4.740 0.003 0.000 0.176 250 N C 1.132 176.625 175.510 -0.029 0.000 1.062 250 N CA 0.982 54.084 53.050 0.086 0.000 0.895 250 N CB 1.154 39.709 38.487 0.113 0.000 1.018 250 N HN 0.454 nan 8.380 nan 0.000 0.456 251 G N -0.103 108.748 108.800 0.085 0.000 2.356 251 G HA2 0.055 4.017 3.960 0.003 0.000 0.266 251 G HA3 0.055 4.017 3.960 0.003 0.000 0.266 251 G C -1.244 173.840 174.900 0.306 0.000 1.312 251 G CA -0.911 44.173 45.100 -0.025 0.000 0.922 251 G HN -0.037 nan 8.290 nan 0.000 0.480 252 R N -1.165 119.446 120.500 0.184 0.000 2.726 252 R HA 0.579 4.921 4.340 0.003 0.000 0.272 252 R C -0.535 175.889 176.300 0.207 0.000 1.097 252 R CA -0.174 56.037 56.100 0.185 0.000 1.198 252 R CB 0.946 31.300 30.300 0.091 0.000 1.114 252 R HN 0.373 nan 8.270 nan 0.000 0.550 253 V N 0.409 120.466 119.914 0.239 0.000 2.841 253 V HA 0.148 4.270 4.120 0.003 0.000 0.310 253 V C -0.044 176.179 176.094 0.214 0.000 1.090 253 V CA -1.063 61.390 62.300 0.256 0.000 0.930 253 V CB 2.065 34.107 31.823 0.364 0.000 1.014 253 V HN 0.972 nan 8.190 nan 0.000 0.425 254 T N 0.388 115.080 114.554 0.230 0.000 2.902 254 T HA 0.244 4.596 4.350 0.003 0.000 0.301 254 T C -0.105 174.699 174.700 0.174 0.000 1.012 254 T CA -0.146 62.093 62.100 0.232 0.000 1.151 254 T CB 0.800 69.827 68.868 0.265 0.000 0.946 254 T HN 0.716 nan 8.240 nan 0.000 0.542 255 E N 2.224 122.416 120.200 -0.013 0.000 2.042 255 E HA 0.328 4.680 4.350 0.003 0.000 0.260 255 E C -0.421 175.976 176.600 -0.338 0.000 0.975 255 E CA -0.963 55.375 56.400 -0.103 0.000 0.799 255 E CB -0.472 29.155 29.700 -0.121 0.000 1.131 255 E HN 0.660 nan 8.360 nan 0.000 0.423 256 F N 2.533 122.423 119.950 -0.100 0.000 2.502 256 F HA 0.054 4.584 4.527 0.004 0.000 0.298 256 F C 1.713 177.403 175.800 -0.183 0.000 1.111 256 F CA 0.596 58.530 58.000 -0.110 0.000 1.445 256 F CB 0.157 39.191 39.000 0.058 0.000 1.081 256 F HN 0.388 nan 8.300 nan 0.000 0.558 257 K N -0.763 119.570 120.400 -0.112 0.000 2.147 257 K HA -0.240 4.082 4.320 0.003 0.000 0.205 257 K C 1.803 178.113 176.600 -0.485 0.000 1.049 257 K CA 1.451 57.594 56.287 -0.240 0.000 0.936 257 K CB -0.444 31.875 32.500 -0.302 0.000 0.722 257 K HN 0.272 nan 8.250 nan 0.000 0.446 258 Y N 1.153 120.923 120.300 -0.882 0.000 2.049 258 Y HA -0.245 4.307 4.550 0.003 0.000 0.277 258 Y C 2.434 178.207 175.900 -0.212 0.000 1.143 258 Y CA 2.092 59.742 58.100 -0.751 0.000 1.115 258 Y CB -0.700 37.365 38.460 -0.658 0.000 0.975 258 Y HN 0.053 nan 8.280 nan 0.000 0.487 259 G N -0.809 107.950 108.800 -0.069 0.000 2.422 259 G HA2 -0.177 3.785 3.960 0.003 0.000 0.218 259 G HA3 -0.177 3.785 3.960 0.003 0.000 0.218 259 G C 1.769 176.674 174.900 0.009 0.000 1.140 259 G CA 0.773 45.867 45.100 -0.009 0.000 0.775 259 G HN 0.623 nan 8.290 nan 0.000 0.545 260 A N 0.875 123.712 122.820 0.028 0.000 1.908 260 A HA -0.030 4.292 4.320 0.003 0.000 0.218 260 A C 2.387 180.028 177.584 0.094 0.000 1.181 260 A CA 1.899 53.985 52.037 0.082 0.000 0.627 260 A CB -0.239 18.827 19.000 0.109 0.000 0.818 260 A HN 0.220 nan 8.150 nan 0.000 0.445 261 K N -0.917 119.560 120.400 0.128 0.000 2.076 261 K HA 0.025 4.347 4.320 0.003 0.000 0.204 261 K C 1.899 178.513 176.600 0.023 0.000 1.051 261 K CA 0.911 57.332 56.287 0.223 0.000 0.949 261 K CB -0.777 32.020 32.500 0.495 0.000 0.726 261 K HN 0.423 nan 8.250 nan 0.000 0.443 262 L N 1.101 122.262 121.223 -0.102 0.000 2.056 262 L HA -0.030 4.312 4.340 0.003 0.000 0.207 262 L C 2.087 178.765 176.870 -0.319 0.000 1.078 262 L CA 2.010 56.589 54.840 -0.435 0.000 0.749 262 L CB -1.077 40.675 42.059 -0.512 0.000 0.901 262 L HN 0.220 nan 8.230 nan 0.000 0.433 263 G N -1.749 106.945 108.800 -0.177 0.000 2.446 263 G HA2 -0.288 3.674 3.960 0.003 0.000 0.217 263 G HA3 -0.288 3.674 3.960 0.003 0.000 0.217 263 G C 1.441 176.193 174.900 -0.247 0.000 1.168 263 G CA 1.308 46.297 45.100 -0.184 0.000 0.771 263 G HN 0.428 nan 8.290 nan 0.000 0.551 264 T N 0.882 115.366 114.554 -0.116 0.000 2.684 264 T HA -0.133 4.219 4.350 0.003 0.000 0.267 264 T C 2.543 177.187 174.700 -0.093 0.000 1.036 264 T CA 1.335 63.416 62.100 -0.031 0.000 1.148 264 T CB -0.368 68.593 68.868 0.155 0.000 0.863 264 T HN 0.066 nan 8.240 nan 0.000 0.436 265 V N 1.184 121.016 119.914 -0.138 0.000 2.255 265 V HA -0.154 3.969 4.120 0.003 0.000 0.247 265 V C 2.372 178.281 176.094 -0.308 0.000 1.051 265 V CA 1.630 63.800 62.300 -0.218 0.000 1.018 265 V CB -0.569 31.025 31.823 -0.382 0.000 0.641 265 V HN 0.445 nan 8.190 nan 0.000 0.445 266 I N -0.682 119.663 120.570 -0.375 0.000 2.439 266 I HA -0.152 4.020 4.170 0.003 0.000 0.251 266 I C 2.513 178.438 176.117 -0.321 0.000 1.139 266 I CA 1.251 62.330 61.300 -0.367 0.000 1.438 266 I CB -0.264 37.510 38.000 -0.376 0.000 1.085 266 I HN 0.165 nan 8.210 nan 0.000 0.427 267 R N 1.018 121.273 120.500 -0.408 0.000 2.307 267 R HA 0.018 4.360 4.340 0.003 0.000 0.199 267 R C 0.176 176.288 176.300 -0.313 0.000 1.000 267 R CA 0.195 55.974 56.100 -0.535 0.000 1.023 267 R CB -0.045 29.515 30.300 -1.233 0.000 0.908 267 R HN 0.178 nan 8.270 nan 0.000 0.473 268 K N -0.501 119.793 120.400 -0.177 0.000 3.096 268 K HA -0.176 4.146 4.320 0.003 0.000 0.266 268 K C -0.985 175.740 176.600 0.208 0.000 1.043 268 K CA 0.425 56.702 56.287 -0.015 0.000 0.758 268 K CB -1.065 31.421 32.500 -0.023 0.000 1.260 268 K HN 0.139 nan 8.250 nan 0.000 0.481 269 W N 0.903 122.189 121.300 -0.025 0.000 2.415 269 W HA 0.329 4.991 4.660 0.003 0.000 0.355 269 W C 1.355 177.883 176.519 0.016 0.000 1.161 269 W CA -1.128 56.215 57.345 -0.004 0.000 1.315 269 W CB 0.155 29.614 29.460 -0.001 0.000 1.261 269 W HN 0.303 nan 8.180 nan 0.000 0.636 270 N N 0.349 119.180 118.700 0.218 0.000 2.708 270 N HA -0.261 4.481 4.740 0.003 0.000 0.249 270 N C 0.939 176.527 175.510 0.131 0.000 1.097 270 N CA 0.895 54.026 53.050 0.134 0.000 0.710 270 N CB -0.878 37.702 38.487 0.156 0.000 1.032 270 N HN 0.948 nan 8.380 nan 0.000 0.551 271 G N -0.812 108.063 108.800 0.125 0.000 2.155 271 G HA2 -0.309 3.654 3.960 0.003 0.000 0.257 271 G HA3 -0.309 3.654 3.960 0.003 0.000 0.257 271 G C -0.136 174.854 174.900 0.151 0.000 0.983 271 G CA 0.806 45.979 45.100 0.121 0.000 0.676 271 G HN 0.567 nan 8.290 nan 0.000 0.528 272 E N 0.463 120.748 120.200 0.141 0.000 2.343 272 E HA 0.522 4.874 4.350 0.003 0.000 0.269 272 E C 0.467 176.995 176.600 -0.120 0.000 1.047 272 E CA 0.184 56.663 56.400 0.130 0.000 0.874 272 E CB 0.924 30.735 29.700 0.185 0.000 1.033 272 E HN 0.544 nan 8.360 nan 0.000 0.409 273 K N 1.915 122.070 120.400 -0.408 0.000 2.464 273 K HA 0.344 4.666 4.320 0.003 0.000 0.253 273 K C 1.037 177.375 176.600 -0.437 0.000 0.933 273 K CA -0.618 55.357 56.287 -0.520 0.000 0.801 273 K CB 1.794 33.828 32.500 -0.776 0.000 1.271 273 K HN 0.258 nan 8.250 nan 0.000 0.430 274 M N 0.863 120.251 119.600 -0.354 0.000 2.195 274 M HA -0.208 4.274 4.480 0.003 0.000 0.260 274 M C 1.991 178.234 176.300 -0.095 0.000 1.066 274 M CA 1.999 57.098 55.300 -0.335 0.000 1.089 274 M CB -0.382 31.982 32.600 -0.393 0.000 1.377 274 M HN 0.803 nan 8.290 nan 0.000 0.411 275 S N -0.145 115.515 115.700 -0.067 0.000 2.419 275 S HA -0.179 4.293 4.470 0.003 0.000 0.235 275 S C 1.516 176.324 174.600 0.346 0.000 1.019 275 S CA 0.993 59.315 58.200 0.203 0.000 0.982 275 S CB -0.776 62.484 63.200 0.100 0.000 0.789 275 S HN 0.459 nan 8.310 nan 0.000 0.490 276 Y N 1.673 122.055 120.300 0.137 0.000 2.571 276 Y HA 0.291 4.843 4.550 0.003 0.000 0.294 276 Y C 1.817 177.880 175.900 0.271 0.000 1.141 276 Y CA -0.718 57.491 58.100 0.182 0.000 1.308 276 Y CB -0.914 37.690 38.460 0.240 0.000 1.002 276 Y HN 0.306 nan 8.280 nan 0.000 0.551 277 L N 0.551 121.889 121.223 0.191 0.000 2.610 277 L HA -0.107 4.235 4.340 0.003 0.000 0.232 277 L C 2.203 178.941 176.870 -0.220 0.000 1.149 277 L CA 0.491 55.276 54.840 -0.091 0.000 0.872 277 L CB -0.434 41.321 42.059 -0.507 0.000 0.992 277 L HN 0.224 nan 8.230 nan 0.000 0.447 278 K N 1.246 121.320 120.400 -0.543 0.000 2.113 278 K HA -0.231 4.091 4.320 0.003 0.000 0.208 278 K C 1.140 177.461 176.600 -0.465 0.000 1.047 278 K CA 2.156 57.766 56.287 -1.127 0.000 0.928 278 K CB -0.562 31.244 32.500 -1.158 0.000 0.716 278 K HN 0.603 nan 8.250 nan 0.000 0.446 279 N N -0.594 118.011 118.700 -0.158 0.000 2.273 279 N HA -0.020 4.722 4.740 0.003 0.000 0.231 279 N C -0.390 175.140 175.510 0.035 0.000 1.134 279 N CA -0.912 52.096 53.050 -0.070 0.000 0.856 279 N CB 0.054 38.510 38.487 -0.053 0.000 1.068 279 N HN 0.267 nan 8.380 nan 0.000 0.510 280 W N 1.890 122.979 121.300 -0.351 0.000 2.480 280 W HA 0.064 4.726 4.660 0.004 0.000 0.337 280 W C 0.649 176.803 176.519 -0.607 0.000 1.201 280 W CA 2.178 59.081 57.345 -0.736 0.000 1.309 280 W CB 0.382 29.302 29.460 -0.900 0.000 1.168 280 W HN 0.531 nan 8.180 nan 0.000 0.566 281 G N 3.986 111.987 108.800 -1.332 0.000 2.456 281 G HA2 -0.287 3.675 3.960 0.003 0.000 0.204 281 G HA3 -0.287 3.675 3.960 0.003 0.000 0.204 281 G C 0.360 174.766 174.900 -0.824 0.000 1.193 281 G CA 0.104 44.463 45.100 -1.234 0.000 1.220 281 G HN 0.456 nan 8.290 nan 0.000 0.565 282 E N 0.841 120.879 120.200 -0.270 0.000 2.160 282 E HA 0.074 4.426 4.350 0.003 0.000 0.195 282 E C 2.514 178.998 176.600 -0.193 0.000 0.991 282 E CA 1.717 58.051 56.400 -0.111 0.000 0.810 282 E CB -0.545 29.173 29.700 0.030 0.000 0.742 282 E HN 0.771 nan 8.360 nan 0.000 0.466 283 G N -0.247 108.431 108.800 -0.204 0.000 2.462 283 G HA2 -0.230 3.732 3.960 0.003 0.000 0.220 283 G HA3 -0.230 3.732 3.960 0.003 0.000 0.220 283 G C 0.536 175.280 174.900 -0.260 0.000 1.121 283 G CA 0.379 45.374 45.100 -0.174 0.000 0.758 283 G HN 0.268 nan 8.290 nan 0.000 0.559 284 W N 0.231 121.095 121.300 -0.726 0.000 3.405 284 W HA 0.430 5.092 4.660 0.003 0.000 0.300 284 W C 1.700 177.793 176.519 -0.711 0.000 1.286 284 W CA -0.079 56.745 57.345 -0.869 0.000 1.762 284 W CB -0.022 28.543 29.460 -1.491 0.000 1.087 284 W HN 0.322 nan 8.180 nan 0.000 0.703 285 G N -0.908 107.715 108.800 -0.296 0.000 2.141 285 G HA2 -0.294 3.668 3.960 0.003 0.000 0.242 285 G HA3 -0.294 3.668 3.960 0.003 0.000 0.242 285 G C 0.089 175.077 174.900 0.145 0.000 0.982 285 G CA -0.469 44.592 45.100 -0.065 0.000 0.662 285 G HN 0.001 nan 8.290 nan 0.000 0.527 286 F N 1.257 121.162 119.950 -0.076 0.000 2.403 286 F HA 0.659 5.188 4.527 0.003 0.000 0.320 286 F C 1.583 177.443 175.800 0.100 0.000 1.176 286 F CA -1.418 56.557 58.000 -0.040 0.000 1.206 286 F CB 0.259 39.103 39.000 -0.259 0.000 1.235 286 F HN 0.339 nan 8.300 nan 0.000 0.565 287 M N 1.284 121.128 119.600 0.407 0.000 2.113 287 M HA 0.352 4.834 4.480 0.003 0.000 0.288 287 M C -2.535 173.951 176.300 0.310 0.000 1.225 287 M CA -1.339 54.180 55.300 0.365 0.000 1.148 287 M CB -0.545 32.315 32.600 0.434 0.000 1.388 287 M HN 0.160 nan 8.290 nan 0.000 0.469 288 P HA 0.008 nan 4.420 nan 0.000 0.265 288 P C 0.207 177.451 177.300 -0.094 0.000 1.193 288 P CA 0.134 63.249 63.100 0.024 0.000 0.765 288 P CB 0.802 32.429 31.700 -0.122 0.000 0.823 289 S N 2.738 118.348 115.700 -0.149 0.000 2.402 289 S HA -0.198 4.274 4.470 0.003 0.000 0.233 289 S C 1.349 175.727 174.600 -0.370 0.000 1.030 289 S CA 1.916 59.783 58.200 -0.555 0.000 1.003 289 S CB -0.857 62.136 63.200 -0.345 0.000 0.813 289 S HN 0.621 nan 8.310 nan 0.000 0.477 290 D N -0.315 119.944 120.400 -0.235 0.000 2.363 290 D HA -0.021 4.621 4.640 0.003 0.000 0.226 290 D C 1.572 177.748 176.300 -0.207 0.000 1.020 290 D CA 0.345 54.231 54.000 -0.191 0.000 0.892 290 D CB -0.216 40.481 40.800 -0.172 0.000 0.900 290 D HN 0.306 nan 8.370 nan 0.000 0.531 291 R N -0.178 120.161 120.500 -0.268 0.000 2.419 291 R HA 0.384 4.726 4.340 0.003 0.000 0.235 291 R C 0.353 176.606 176.300 -0.078 0.000 0.899 291 R CA 0.079 56.037 56.100 -0.237 0.000 1.048 291 R CB 0.325 30.222 30.300 -0.671 0.000 1.182 291 R HN 0.166 nan 8.270 nan 0.000 0.544 292 A N 2.498 125.238 122.820 -0.133 0.000 2.409 292 A HA 0.307 4.629 4.320 0.003 0.000 0.262 292 A C -0.098 177.452 177.584 -0.056 0.000 1.113 292 A CA -0.226 51.760 52.037 -0.084 0.000 0.790 292 A CB 0.339 19.221 19.000 -0.197 0.000 1.046 292 A HN 0.113 nan 8.150 nan 0.000 0.496 293 L N 5.814 127.041 121.223 0.007 0.000 2.262 293 L HA 0.569 4.911 4.340 0.003 0.000 0.288 293 L C -0.181 176.690 176.870 0.001 0.000 1.035 293 L CA -0.156 54.694 54.840 0.017 0.000 0.820 293 L CB 0.667 42.715 42.059 -0.020 0.000 1.204 293 L HN 0.644 nan 8.230 nan 0.000 0.424 294 V N 3.529 123.367 119.914 -0.128 0.000 2.881 294 V HA 0.844 4.966 4.120 0.003 0.000 0.316 294 V C -0.735 175.240 176.094 -0.198 0.000 1.070 294 V CA -0.622 61.396 62.300 -0.470 0.000 0.976 294 V CB 1.838 33.035 31.823 -1.043 0.000 1.038 294 V HN 0.720 nan 8.190 nan 0.000 0.446 295 F N -0.515 119.236 119.950 -0.331 0.000 2.746 295 F HA 0.716 5.245 4.527 0.003 0.000 0.311 295 F C -0.091 175.737 175.800 0.046 0.000 1.135 295 F CA -0.868 57.059 58.000 -0.121 0.000 0.954 295 F CB 0.611 39.541 39.000 -0.117 0.000 1.276 295 F HN 0.257 nan 8.300 nan 0.000 0.440 296 V N 0.082 120.133 119.914 0.230 0.000 2.379 296 V HA 0.028 4.150 4.120 0.003 0.000 0.243 296 V C 0.258 176.533 176.094 0.302 0.000 1.035 296 V CA 1.991 64.418 62.300 0.211 0.000 1.035 296 V CB -0.505 31.401 31.823 0.139 0.000 0.673 296 V HN 0.915 nan 8.190 nan 0.000 0.457 297 D N -0.367 120.288 120.400 0.425 0.000 2.523 297 D HA 0.324 4.966 4.640 0.003 0.000 0.236 297 D C -0.853 175.661 176.300 0.355 0.000 1.094 297 D CA -0.672 53.563 54.000 0.393 0.000 0.942 297 D CB 1.629 42.595 40.800 0.277 0.000 1.447 297 D HN 0.286 nan 8.370 nan 0.000 0.479 298 N N -1.721 117.086 118.700 0.178 0.000 2.966 298 N HA 0.089 4.831 4.740 0.003 0.000 0.314 298 N C 1.150 176.555 175.510 -0.175 0.000 1.397 298 N CA -0.509 52.496 53.050 -0.076 0.000 0.776 298 N CB 0.373 38.647 38.487 -0.355 0.000 1.576 298 N HN 0.616 nan 8.380 nan 0.000 0.592 299 H N -1.155 117.730 119.070 -0.308 0.000 2.421 299 H HA -0.020 4.538 4.556 0.003 0.000 0.298 299 H C -0.165 174.766 175.328 -0.661 0.000 1.087 299 H CA 1.285 56.875 56.048 -0.764 0.000 1.330 299 H CB -0.066 28.982 29.762 -1.189 0.000 1.388 299 H HN 0.468 nan 8.280 nan 0.000 0.526 300 D N 1.552 121.380 120.400 -0.954 0.000 2.084 300 D HA -0.139 4.503 4.640 0.003 0.000 0.199 300 D C 2.060 178.285 176.300 -0.124 0.000 0.981 300 D CA 1.622 55.336 54.000 -0.477 0.000 0.841 300 D CB -0.329 40.283 40.800 -0.313 0.000 0.997 300 D HN 0.592 nan 8.370 nan 0.000 0.454 301 N N 1.014 119.704 118.700 -0.016 0.000 2.457 301 N HA -0.157 4.585 4.740 0.003 0.000 0.180 301 N C 1.484 177.070 175.510 0.128 0.000 1.050 301 N CA 0.764 53.882 53.050 0.114 0.000 0.906 301 N CB -0.759 37.853 38.487 0.209 0.000 0.968 301 N HN 0.377 nan 8.380 nan 0.000 0.445 302 Q N 0.689 120.535 119.800 0.076 0.000 2.364 302 Q HA -0.088 4.254 4.340 0.003 0.000 0.207 302 Q C 0.916 177.079 176.000 0.272 0.000 0.970 302 Q CA 0.914 56.803 55.803 0.143 0.000 0.888 302 Q CB -0.187 28.612 28.738 0.102 0.000 0.951 302 Q HN 0.624 nan 8.270 nan 0.000 0.469 303 R N -1.100 119.507 120.500 0.179 0.000 2.629 303 R HA 0.436 4.778 4.340 0.003 0.000 0.386 303 R C 0.617 177.111 176.300 0.323 0.000 1.071 303 R CA 0.071 56.340 56.100 0.282 0.000 1.104 303 R CB 0.415 30.686 30.300 -0.049 0.000 1.370 303 R HN 0.200 nan 8.270 nan 0.000 0.574 304 G N 0.805 109.760 108.800 0.258 0.000 2.162 304 G HA2 -0.299 3.663 3.960 0.003 0.000 0.260 304 G HA3 -0.299 3.663 3.960 0.003 0.000 0.260 304 G C -0.060 174.938 174.900 0.164 0.000 0.976 304 G CA 0.317 45.545 45.100 0.213 0.000 0.655 304 G HN 0.573 nan 8.290 nan 0.000 0.533 305 H N 0.028 119.159 119.070 0.103 0.000 2.534 305 H HA 0.444 5.002 4.556 0.003 0.000 0.364 305 H C 1.487 176.819 175.328 0.008 0.000 1.328 305 H CA 0.626 56.728 56.048 0.090 0.000 1.415 305 H CB 0.968 30.846 29.762 0.192 0.000 1.573 305 H HN 1.057 nan 8.280 nan 0.000 0.601 306 G N 0.062 108.908 108.800 0.076 0.000 2.556 306 G HA2 -0.371 3.591 3.960 0.003 0.000 0.283 306 G HA3 -0.371 3.591 3.960 0.003 0.000 0.283 306 G C 1.050 175.892 174.900 -0.098 0.000 1.177 306 G CA 0.932 45.996 45.100 -0.060 0.000 0.978 306 G HN 0.742 nan 8.290 nan 0.000 0.554 307 A N 0.444 123.180 122.820 -0.140 0.000 2.119 307 A HA 0.497 4.819 4.320 0.003 0.000 0.217 307 A C 2.946 180.524 177.584 -0.009 0.000 1.153 307 A CA 1.998 53.975 52.037 -0.101 0.000 0.692 307 A CB -1.071 17.859 19.000 -0.116 0.000 0.799 307 A HN 2.920 nan 8.150 nan 0.000 0.458 308 G N -0.750 108.074 108.800 0.039 0.000 2.634 308 G HA2 0.235 4.197 3.960 0.003 0.000 0.309 308 G HA3 0.235 4.197 3.960 0.003 0.000 0.309 308 G C 1.086 176.051 174.900 0.108 0.000 1.265 308 G CA 0.583 45.736 45.100 0.089 0.000 0.998 308 G HN 2.534 nan 8.290 nan 0.000 0.551 309 G N -3.045 105.822 108.800 0.112 0.000 3.187 309 G HA2 0.497 4.459 3.960 0.003 0.000 0.682 309 G HA3 0.497 4.459 3.960 0.003 0.000 0.682 309 G C 0.590 175.588 174.900 0.165 0.000 1.266 309 G CA 0.817 45.995 45.100 0.132 0.000 0.902 309 G HN 2.294 nan 8.290 nan 0.000 0.589 310 A N 1.488 124.429 122.820 0.202 0.000 2.019 310 A HA 0.213 4.535 4.320 0.003 0.000 0.219 310 A C 2.658 180.437 177.584 0.325 0.000 1.164 310 A CA 2.753 54.959 52.037 0.283 0.000 0.644 310 A CB -0.395 18.798 19.000 0.321 0.000 0.805 310 A HN 2.280 nan 8.150 nan 0.000 0.449 311 S N -0.530 115.338 115.700 0.280 0.000 2.489 311 S HA 0.103 4.575 4.470 0.003 0.000 0.228 311 S C 0.749 175.325 174.600 -0.040 0.000 0.995 311 S CA -0.218 58.011 58.200 0.047 0.000 0.934 311 S CB -0.442 62.834 63.200 0.128 0.000 0.771 311 S HN 0.257 nan 8.310 nan 0.000 0.522 312 I N 2.963 123.572 120.570 0.064 0.000 2.821 312 I HA 0.081 4.254 4.170 0.003 0.000 0.294 312 I C 0.361 176.509 176.117 0.053 0.000 1.210 312 I CA 0.006 61.356 61.300 0.082 0.000 1.430 312 I CB -0.608 37.476 38.000 0.140 0.000 1.356 312 I HN 0.348 nan 8.210 nan 0.000 0.563 313 L N 6.927 128.200 121.223 0.083 0.000 2.325 313 L HA 0.507 4.849 4.340 0.003 0.000 0.279 313 L C 0.577 177.545 176.870 0.164 0.000 1.054 313 L CA -0.255 54.660 54.840 0.125 0.000 0.804 313 L CB 1.721 43.884 42.059 0.172 0.000 1.200 313 L HN 0.808 nan 8.230 nan 0.000 0.436 314 T N -2.052 112.440 114.554 -0.104 0.000 2.696 314 T HA 0.304 4.657 4.350 0.003 0.000 0.291 314 T C 0.729 174.868 174.700 -0.934 0.000 1.095 314 T CA -0.613 61.101 62.100 -0.643 0.000 1.026 314 T CB 0.679 69.333 68.868 -0.358 0.000 1.390 314 T HN 0.418 nan 8.240 nan 0.000 0.513 315 F N -0.961 118.414 119.950 -0.957 0.000 2.307 315 F HA 0.134 4.663 4.527 0.003 0.000 0.301 315 F C 1.683 177.414 175.800 -0.115 0.000 1.076 315 F CA 0.205 57.948 58.000 -0.428 0.000 1.383 315 F CB -1.078 37.692 39.000 -0.383 0.000 1.055 315 F HN 0.564 nan 8.300 nan 0.000 0.526 316 W N 1.300 122.172 121.300 -0.715 0.000 2.392 316 W HA -0.082 4.579 4.660 0.003 0.000 0.279 316 W C 0.688 177.127 176.519 -0.133 0.000 1.225 316 W CA 0.824 57.922 57.345 -0.410 0.000 1.233 316 W CB -0.147 29.004 29.460 -0.514 0.000 1.122 316 W HN -0.044 nan 8.180 nan 0.000 0.561 317 D N -0.063 120.401 120.400 0.106 0.000 2.930 317 D HA 0.240 4.882 4.640 0.003 0.000 0.304 317 D C 1.234 177.653 176.300 0.199 0.000 1.298 317 D CA 0.095 54.166 54.000 0.119 0.000 0.949 317 D CB 0.679 41.517 40.800 0.064 0.000 1.013 317 D HN 0.014 nan 8.370 nan 0.000 0.510 318 A N 1.260 124.228 122.820 0.247 0.000 1.908 318 A HA -0.248 4.074 4.320 0.003 0.000 0.218 318 A C 2.173 179.963 177.584 0.343 0.000 1.181 318 A CA 1.292 53.563 52.037 0.391 0.000 0.627 318 A CB -0.209 18.919 19.000 0.213 0.000 0.818 318 A HN 0.324 nan 8.150 nan 0.000 0.445 319 R N -0.370 120.247 120.500 0.194 0.000 2.070 319 R HA -0.066 4.276 4.340 0.003 0.000 0.233 319 R C 2.030 178.425 176.300 0.159 0.000 1.137 319 R CA 1.771 57.966 56.100 0.157 0.000 0.945 319 R CB -0.424 29.931 30.300 0.092 0.000 0.845 319 R HN 0.506 nan 8.270 nan 0.000 0.430 320 L N -0.390 120.902 121.223 0.114 0.000 2.093 320 L HA -0.179 4.163 4.340 0.003 0.000 0.208 320 L C 2.417 179.339 176.870 0.086 0.000 1.085 320 L CA 1.088 55.953 54.840 0.041 0.000 0.755 320 L CB -0.632 41.411 42.059 -0.025 0.000 0.904 320 L HN 0.302 nan 8.230 nan 0.000 0.435 321 Y N 1.426 121.765 120.300 0.064 0.000 2.128 321 Y HA -0.298 4.254 4.550 0.003 0.000 0.284 321 Y C 2.570 178.550 175.900 0.134 0.000 1.154 321 Y CA 1.646 59.807 58.100 0.102 0.000 1.149 321 Y CB -0.179 38.396 38.460 0.192 0.000 0.976 321 Y HN 0.002 nan 8.280 nan 0.000 0.505 322 K N -0.615 119.929 120.400 0.239 0.000 2.097 322 K HA -0.207 4.115 4.320 0.003 0.000 0.206 322 K C 2.123 178.706 176.600 -0.028 0.000 1.049 322 K CA 1.933 58.344 56.287 0.207 0.000 0.933 322 K CB -0.235 32.533 32.500 0.446 0.000 0.717 322 K HN 0.407 nan 8.250 nan 0.000 0.442 323 M N 0.013 119.504 119.600 -0.181 0.000 2.132 323 M HA -0.119 4.363 4.480 0.003 0.000 0.263 323 M C 2.445 178.512 176.300 -0.388 0.000 1.065 323 M CA 1.502 56.459 55.300 -0.571 0.000 1.122 323 M CB -0.310 32.090 32.600 -0.334 0.000 1.365 323 M HN 0.190 nan 8.290 nan 0.000 0.411 324 A N -0.049 122.603 122.820 -0.280 0.000 1.877 324 A HA -0.109 4.213 4.320 0.003 0.000 0.216 324 A C 2.245 179.733 177.584 -0.160 0.000 1.186 324 A CA 1.689 53.576 52.037 -0.251 0.000 0.620 324 A CB -1.024 17.855 19.000 -0.203 0.000 0.822 324 A HN 0.291 nan 8.150 nan 0.000 0.443 325 V N -0.145 119.630 119.914 -0.231 0.000 2.427 325 V HA -0.151 3.971 4.120 0.003 0.000 0.248 325 V C 2.776 178.838 176.094 -0.054 0.000 1.051 325 V CA 1.866 64.061 62.300 -0.176 0.000 1.048 325 V CB -1.313 30.318 31.823 -0.320 0.000 0.666 325 V HN 0.627 nan 8.190 nan 0.000 0.456 326 G N -0.917 107.848 108.800 -0.059 0.000 2.421 326 G HA2 -0.308 3.655 3.960 0.003 0.000 0.216 326 G HA3 -0.308 3.655 3.960 0.003 0.000 0.216 326 G C 1.561 176.505 174.900 0.074 0.000 1.171 326 G CA 0.956 46.068 45.100 0.019 0.000 0.775 326 G HN 0.455 nan 8.290 nan 0.000 0.543 327 F N 1.063 120.979 119.950 -0.056 0.000 2.065 327 F HA -0.162 4.367 4.527 0.003 0.000 0.298 327 F C 2.711 178.552 175.800 0.068 0.000 1.112 327 F CA 2.413 60.372 58.000 -0.068 0.000 1.212 327 F CB -0.153 38.510 39.000 -0.562 0.000 0.975 327 F HN 0.170 nan 8.300 nan 0.000 0.476 328 M N -0.069 119.622 119.600 0.152 0.000 2.082 328 M HA -0.257 4.225 4.480 0.003 0.000 0.258 328 M C 2.047 178.421 176.300 0.123 0.000 1.069 328 M CA 2.007 57.454 55.300 0.245 0.000 1.102 328 M CB -0.502 32.274 32.600 0.293 0.000 1.336 328 M HN 0.322 nan 8.290 nan 0.000 0.404 329 L N -0.007 121.244 121.223 0.046 0.000 2.275 329 L HA -0.100 4.242 4.340 0.003 0.000 0.215 329 L C 2.644 179.556 176.870 0.070 0.000 1.119 329 L CA 0.819 55.672 54.840 0.021 0.000 0.790 329 L CB -0.736 41.316 42.059 -0.012 0.000 0.919 329 L HN 0.435 nan 8.230 nan 0.000 0.443 330 A N -1.877 120.955 122.820 0.019 0.000 1.970 330 A HA -0.105 4.217 4.320 0.003 0.000 0.216 330 A C 1.248 179.068 177.584 0.393 0.000 1.170 330 A CA 0.442 52.543 52.037 0.107 0.000 0.645 330 A CB -0.395 18.504 19.000 -0.169 0.000 0.816 330 A HN 0.312 nan 8.150 nan 0.000 0.447 331 H N 0.569 119.719 119.070 0.133 0.000 2.610 331 H HA 0.203 4.761 4.556 0.003 0.000 0.336 331 H C -1.784 173.629 175.328 0.141 0.000 1.087 331 H CA -1.514 54.576 56.048 0.070 0.000 1.405 331 H CB 1.554 31.190 29.762 -0.211 0.000 1.460 331 H HN 0.081 nan 8.280 nan 0.000 0.538 332 P HA -0.140 nan 4.420 nan 0.000 0.226 332 P C 0.218 177.601 177.300 0.138 0.000 1.153 332 P CA 0.600 63.706 63.100 0.011 0.000 0.777 332 P CB -0.232 31.430 31.700 -0.063 0.000 0.794 333 Y N 2.231 122.701 120.300 0.284 0.000 2.632 333 Y HA 0.321 4.873 4.550 0.003 0.000 0.329 333 Y C 1.199 177.153 175.900 0.090 0.000 1.174 333 Y CA 1.437 59.663 58.100 0.210 0.000 1.469 333 Y CB -0.306 38.309 38.460 0.258 0.000 1.242 333 Y HN 0.312 nan 8.280 nan 0.000 0.540 334 G N 4.599 113.058 108.800 -0.569 0.000 2.829 334 G HA2 -0.283 3.679 3.960 0.003 0.000 0.628 334 G HA3 -0.283 3.679 3.960 0.003 0.000 0.628 334 G C -1.469 173.333 174.900 -0.162 0.000 1.412 334 G CA -0.398 44.416 45.100 -0.476 0.000 0.864 334 G HN 0.884 nan 8.290 nan 0.000 0.544 335 F N 1.983 121.801 119.950 -0.220 0.000 2.404 335 F HA 0.636 5.165 4.527 0.004 0.000 0.354 335 F C 1.218 176.918 175.800 -0.167 0.000 1.122 335 F CA 0.162 58.066 58.000 -0.161 0.000 1.080 335 F CB 1.476 40.404 39.000 -0.119 0.000 1.131 335 F HN 0.810 nan 8.300 nan 0.000 0.471 336 T N 4.062 118.286 114.554 -0.551 0.000 2.856 336 T HA 0.405 4.757 4.350 0.003 0.000 0.292 336 T C -0.347 174.224 174.700 -0.214 0.000 0.980 336 T CA -0.867 61.044 62.100 -0.314 0.000 1.091 336 T CB 1.349 70.054 68.868 -0.272 0.000 0.936 336 T HN 0.779 nan 8.240 nan 0.000 0.503 337 R N 2.341 122.810 120.500 -0.052 0.000 2.480 337 R HA 0.589 4.931 4.340 0.003 0.000 0.306 337 R C -1.518 174.826 176.300 0.072 0.000 0.958 337 R CA -0.713 55.394 56.100 0.012 0.000 0.861 337 R CB 1.446 31.740 30.300 -0.010 0.000 1.171 337 R HN 0.599 nan 8.270 nan 0.000 0.445 338 V N 5.588 125.557 119.914 0.092 0.000 2.481 338 V HA 0.285 4.407 4.120 0.003 0.000 0.286 338 V C 0.309 176.492 176.094 0.149 0.000 1.042 338 V CA -0.693 61.684 62.300 0.128 0.000 0.928 338 V CB 1.480 33.405 31.823 0.169 0.000 0.986 338 V HN 0.796 nan 8.190 nan 0.000 0.462 339 M N 4.374 124.079 119.600 0.174 0.000 2.235 339 M HA 0.414 4.896 4.480 0.003 0.000 0.351 339 M C -0.051 176.309 176.300 0.100 0.000 1.178 339 M CA 0.729 56.123 55.300 0.157 0.000 1.143 339 M CB 1.200 33.919 32.600 0.198 0.000 1.530 339 M HN 0.653 nan 8.290 nan 0.000 0.461 340 S N 2.683 118.407 115.700 0.040 0.000 2.647 340 S HA 0.810 5.282 4.470 0.003 0.000 0.300 340 S C -1.184 173.503 174.600 0.145 0.000 1.129 340 S CA -0.596 57.640 58.200 0.060 0.000 1.029 340 S CB 0.786 63.966 63.200 -0.032 0.000 1.007 340 S HN 0.816 nan 8.310 nan 0.000 0.484 341 S N 2.617 118.390 115.700 0.121 0.000 2.715 341 S HA 0.780 5.252 4.470 0.003 0.000 0.307 341 S C -1.437 173.262 174.600 0.165 0.000 1.119 341 S CA -0.704 57.553 58.200 0.094 0.000 0.937 341 S CB 0.910 64.036 63.200 -0.123 0.000 1.150 341 S HN 0.757 nan 8.310 nan 0.000 0.521 342 Y N -0.709 119.675 120.300 0.141 0.000 2.549 342 Y HA 0.737 5.289 4.550 0.003 0.000 0.339 342 Y C -0.220 175.669 175.900 -0.017 0.000 1.053 342 Y CA -1.402 56.650 58.100 -0.081 0.000 1.105 342 Y CB 0.650 38.899 38.460 -0.352 0.000 1.258 342 Y HN 0.376 nan 8.280 nan 0.000 0.478 343 R N 1.498 122.048 120.500 0.083 0.000 2.490 343 R HA 0.355 4.697 4.340 0.003 0.000 0.278 343 R C -1.427 175.207 176.300 0.557 0.000 1.069 343 R CA -0.370 55.837 56.100 0.178 0.000 1.080 343 R CB 0.805 31.110 30.300 0.008 0.000 1.030 343 R HN 0.995 nan 8.270 nan 0.000 0.491 344 W N 1.496 123.064 121.300 0.447 0.000 2.962 344 W HA 0.473 5.136 4.660 0.004 0.000 0.341 344 W C -2.503 174.202 176.519 0.309 0.000 1.155 344 W CA -2.673 54.860 57.345 0.313 0.000 1.165 344 W CB 0.372 30.003 29.460 0.286 0.000 1.435 344 W HN 0.306 nan 8.180 nan 0.000 0.546 345 P HA 0.062 nan 4.420 nan 0.000 0.249 345 P C -0.179 177.115 177.300 -0.010 0.000 1.737 345 P CA -0.033 63.112 63.100 0.076 0.000 1.128 345 P CB 0.127 31.893 31.700 0.110 0.000 1.942 346 R N 2.642 122.914 120.500 -0.379 0.000 2.480 346 R HA 0.031 4.373 4.340 0.003 0.000 0.303 346 R C -0.985 175.159 176.300 -0.260 0.000 0.985 346 R CA 0.296 56.104 56.100 -0.487 0.000 1.051 346 R CB -0.148 29.492 30.300 -1.099 0.000 0.935 346 R HN 0.311 nan 8.270 nan 0.000 0.410 347 Y N 5.618 125.717 120.300 -0.334 0.000 2.322 347 Y HA 0.297 4.849 4.550 0.003 0.000 0.324 347 Y C -1.605 174.150 175.900 -0.241 0.000 1.027 347 Y CA -1.113 56.878 58.100 -0.182 0.000 1.179 347 Y CB 0.760 39.197 38.460 -0.038 0.000 1.136 347 Y HN 0.462 nan 8.280 nan 0.000 0.449 348 F N 4.272 124.114 119.950 -0.179 0.000 2.411 348 F HA 0.383 4.912 4.527 0.003 0.000 0.355 348 F C 0.222 176.013 175.800 -0.015 0.000 1.117 348 F CA -0.309 57.658 58.000 -0.055 0.000 1.139 348 F CB 1.226 40.158 39.000 -0.114 0.000 1.120 348 F HN 0.446 nan 8.300 nan 0.000 0.493 349 E N 2.611 122.980 120.200 0.281 0.000 2.185 349 E HA 0.278 4.630 4.350 0.003 0.000 0.261 349 E C -0.583 176.131 176.600 0.190 0.000 0.879 349 E CA -0.600 55.946 56.400 0.242 0.000 0.756 349 E CB 0.561 30.430 29.700 0.282 0.000 1.152 349 E HN 0.651 nan 8.360 nan 0.000 0.416 350 N N 3.507 122.291 118.700 0.141 0.000 2.725 350 N HA -0.261 4.481 4.740 0.003 0.000 0.251 350 N C 0.517 176.098 175.510 0.119 0.000 1.031 350 N CA 1.253 54.365 53.050 0.104 0.000 0.720 350 N CB -0.780 37.758 38.487 0.085 0.000 0.930 350 N HN 0.905 nan 8.380 nan 0.000 0.543 351 G N -1.496 107.393 108.800 0.148 0.000 2.179 351 G HA2 -0.352 3.610 3.960 0.003 0.000 0.260 351 G HA3 -0.352 3.610 3.960 0.003 0.000 0.260 351 G C 0.016 175.107 174.900 0.318 0.000 0.977 351 G CA 0.728 45.918 45.100 0.150 0.000 0.641 351 G HN 0.487 nan 8.290 nan 0.000 0.533 352 K N 0.708 121.320 120.400 0.353 0.000 2.316 352 K HA 0.424 4.746 4.320 0.003 0.000 0.251 352 K C -1.451 175.249 176.600 0.165 0.000 0.934 352 K CA -0.743 55.726 56.287 0.303 0.000 0.802 352 K CB 1.571 34.179 32.500 0.181 0.000 1.171 352 K HN 0.035 nan 8.250 nan 0.000 0.426 353 D N 3.202 123.557 120.400 -0.075 0.000 2.338 353 D HA 0.014 4.656 4.640 0.003 0.000 0.255 353 D C 1.208 177.544 176.300 0.060 0.000 1.237 353 D CA -0.214 53.580 54.000 -0.343 0.000 0.883 353 D CB 0.916 41.506 40.800 -0.351 0.000 1.087 353 D HN 0.311 nan 8.370 nan 0.000 0.485 354 V N 1.883 121.881 119.914 0.140 0.000 3.217 354 V HA 0.049 4.171 4.120 0.003 0.000 0.264 354 V C 0.822 177.153 176.094 0.395 0.000 1.135 354 V CA 0.742 63.204 62.300 0.271 0.000 1.142 354 V CB -0.395 31.576 31.823 0.246 0.000 0.754 354 V HN 0.348 nan 8.190 nan 0.000 0.484 355 N N 1.813 120.661 118.700 0.248 0.000 2.273 355 N HA 0.064 4.806 4.740 0.003 0.000 0.231 355 N C 0.973 176.436 175.510 -0.078 0.000 1.134 355 N CA 0.759 53.809 53.050 0.001 0.000 0.856 355 N CB 0.129 38.654 38.487 0.064 0.000 1.068 355 N HN 0.800 nan 8.380 nan 0.000 0.510 356 D N -0.269 120.255 120.400 0.207 0.000 2.378 356 D HA -0.159 4.483 4.640 0.003 0.000 0.222 356 D C 1.571 178.103 176.300 0.388 0.000 0.980 356 D CA 0.359 54.511 54.000 0.252 0.000 0.907 356 D CB -0.441 40.624 40.800 0.441 0.000 0.899 356 D HN 0.495 nan 8.370 nan 0.000 0.527 357 W N 0.853 122.395 121.300 0.403 0.000 2.737 357 W HA 0.249 4.912 4.660 0.004 0.000 0.262 357 W C -0.106 176.486 176.519 0.123 0.000 1.282 357 W CA -0.574 56.951 57.345 0.300 0.000 1.386 357 W CB -0.806 28.799 29.460 0.241 0.000 1.099 357 W HN -0.301 nan 8.180 nan 0.000 0.621 358 V N 3.295 122.751 119.914 -0.763 0.000 2.644 358 V HA 0.163 4.285 4.120 0.003 0.000 0.305 358 V C 1.439 177.505 176.094 -0.048 0.000 1.053 358 V CA 0.910 62.760 62.300 -0.749 0.000 1.186 358 V CB -0.194 31.222 31.823 -0.678 0.000 0.895 358 V HN 0.169 nan 8.190 nan 0.000 0.490 359 G N 6.283 115.045 108.800 -0.063 0.000 2.535 359 G HA2 0.458 4.420 3.960 0.003 0.000 0.282 359 G HA3 0.458 4.420 3.960 0.003 0.000 0.282 359 G C -2.391 172.160 174.900 -0.581 0.000 1.350 359 G CA -1.050 43.987 45.100 -0.106 0.000 1.039 359 G HN 0.634 nan 8.290 nan 0.000 0.509 360 P HA 0.141 nan 4.420 nan 0.000 0.270 360 P C -2.609 174.131 177.300 -0.933 0.000 1.227 360 P CA -0.852 61.360 63.100 -1.480 0.000 0.788 360 P CB -0.338 30.894 31.700 -0.780 0.000 0.926 361 P HA 0.045 nan 4.420 nan 0.000 0.262 361 P C -0.361 176.715 177.300 -0.373 0.000 1.182 361 P CA 0.729 63.462 63.100 -0.613 0.000 0.761 361 P CB -0.202 31.021 31.700 -0.795 0.000 0.795 362 N N 0.146 118.727 118.700 -0.199 0.000 2.710 362 N HA 0.445 5.187 4.740 0.003 0.000 0.257 362 N C -1.854 173.642 175.510 -0.023 0.000 1.327 362 N CA -0.900 52.095 53.050 -0.091 0.000 0.861 362 N CB 1.271 39.724 38.487 -0.056 0.000 1.532 362 N HN -0.044 nan 8.380 nan 0.000 0.499 363 D N 0.505 120.909 120.400 0.005 0.000 2.440 363 D HA 0.362 5.004 4.640 0.003 0.000 0.239 363 D C -0.499 175.844 176.300 0.072 0.000 1.084 363 D CA 0.042 54.057 54.000 0.025 0.000 0.843 363 D CB 0.531 41.335 40.800 0.005 0.000 1.097 363 D HN 0.625 nan 8.370 nan 0.000 0.531 364 N N 2.165 120.930 118.700 0.109 0.000 2.727 364 N HA -0.211 4.531 4.740 0.003 0.000 0.249 364 N C 1.081 176.808 175.510 0.361 0.000 1.048 364 N CA 1.405 54.577 53.050 0.202 0.000 0.714 364 N CB -1.003 37.545 38.487 0.102 0.000 0.959 364 N HN 0.849 nan 8.380 nan 0.000 0.544 365 G N -3.358 105.657 108.800 0.359 0.000 2.213 365 G HA2 -0.303 3.659 3.960 0.003 0.000 0.236 365 G HA3 -0.303 3.659 3.960 0.003 0.000 0.236 365 G C -0.024 174.867 174.900 -0.015 0.000 0.991 365 G CA 0.104 45.254 45.100 0.084 0.000 0.629 365 G HN 0.516 nan 8.290 nan 0.000 0.517 366 V N 2.759 122.687 119.914 0.023 0.000 2.432 366 V HA 0.447 4.569 4.120 0.003 0.000 0.271 366 V C 1.073 177.144 176.094 -0.038 0.000 1.046 366 V CA 0.219 62.509 62.300 -0.017 0.000 0.945 366 V CB 1.125 32.948 31.823 0.001 0.000 0.992 366 V HN 0.313 nan 8.190 nan 0.000 0.471 367 T N 6.243 120.759 114.554 -0.064 0.000 2.867 367 T HA 0.080 4.433 4.350 0.003 0.000 0.297 367 T C 0.366 175.066 174.700 -0.000 0.000 0.989 367 T CA 0.096 62.164 62.100 -0.053 0.000 1.159 367 T CB 0.004 68.838 68.868 -0.057 0.000 0.928 367 T HN 0.567 nan 8.240 nan 0.000 0.538 368 K N 3.027 123.444 120.400 0.029 0.000 2.326 368 K HA 0.103 4.425 4.320 0.003 0.000 0.275 368 K C 0.968 177.666 176.600 0.164 0.000 1.018 368 K CA -0.403 55.927 56.287 0.071 0.000 0.962 368 K CB 0.653 33.171 32.500 0.030 0.000 0.953 368 K HN 0.720 nan 8.250 nan 0.000 0.475 369 E N 1.252 121.477 120.200 0.043 0.000 2.408 369 E HA 0.014 4.366 4.350 0.003 0.000 0.259 369 E C -0.787 175.744 176.600 -0.115 0.000 1.110 369 E CA -0.617 55.737 56.400 -0.077 0.000 0.929 369 E CB 0.667 30.317 29.700 -0.083 0.000 0.971 369 E HN 0.092 nan 8.360 nan 0.000 0.438 370 V N 3.587 123.184 119.914 -0.528 0.000 2.405 370 V HA 0.112 4.234 4.120 0.003 0.000 0.264 370 V C 0.393 176.307 176.094 -0.300 0.000 1.048 370 V CA -0.049 61.817 62.300 -0.723 0.000 0.966 370 V CB 0.123 31.083 31.823 -1.438 0.000 1.015 370 V HN 0.797 nan 8.190 nan 0.000 0.477 371 T N 4.030 118.515 114.554 -0.114 0.000 2.907 371 T HA 0.666 5.018 4.350 0.003 0.000 0.284 371 T C -0.436 174.236 174.700 -0.047 0.000 1.004 371 T CA -0.767 61.298 62.100 -0.058 0.000 1.063 371 T CB 1.606 70.469 68.868 -0.009 0.000 0.992 371 T HN 0.222 nan 8.240 nan 0.000 0.483 372 I N 3.143 123.693 120.570 -0.033 0.000 2.355 372 I HA 0.332 4.504 4.170 0.003 0.000 0.288 372 I C 0.270 176.387 176.117 0.000 0.000 0.999 372 I CA -1.062 60.226 61.300 -0.019 0.000 1.163 372 I CB 0.823 38.814 38.000 -0.015 0.000 1.316 372 I HN 0.672 nan 8.210 nan 0.000 0.454 373 N N 8.168 126.872 118.700 0.008 0.000 2.399 373 N HA 0.172 4.914 4.740 0.003 0.000 0.250 373 N C -1.495 174.025 175.510 0.017 0.000 1.272 373 N CA -1.236 51.822 53.050 0.014 0.000 0.928 373 N CB 0.571 39.068 38.487 0.017 0.000 1.158 373 N HN 0.286 nan 8.380 nan 0.000 0.463 374 P HA -0.124 nan 4.420 nan 0.000 0.217 374 P C 0.296 177.612 177.300 0.025 0.000 1.148 374 P CA 1.231 64.343 63.100 0.020 0.000 0.828 374 P CB 0.113 31.823 31.700 0.016 0.000 0.783 375 D N -1.945 118.469 120.400 0.023 0.000 2.319 375 D HA -0.036 4.606 4.640 0.003 0.000 0.230 375 D C 0.635 176.959 176.300 0.041 0.000 1.094 375 D CA 1.069 55.085 54.000 0.027 0.000 0.856 375 D CB -1.317 39.492 40.800 0.016 0.000 0.915 375 D HN 0.233 nan 8.370 nan 0.000 0.517 376 T N -4.197 110.381 114.554 0.041 0.000 6.386 376 T HA -0.273 4.079 4.350 0.003 0.000 0.278 376 T C 0.565 175.270 174.700 0.009 0.000 2.163 376 T CA 1.482 63.607 62.100 0.041 0.000 3.541 376 T CB -3.049 65.879 68.868 0.100 0.000 1.383 376 T HN 0.560 nan 8.240 nan 0.000 1.186 377 T N -1.196 113.373 114.554 0.024 0.000 2.771 377 T HA 0.638 4.990 4.350 0.003 0.000 0.290 377 T C 0.839 175.555 174.700 0.027 0.000 1.005 377 T CA -0.232 61.892 62.100 0.040 0.000 0.944 377 T CB 1.112 70.013 68.868 0.054 0.000 1.147 377 T HN 0.627 nan 8.240 nan 0.000 0.534 378 c N 0.322 118.959 118.600 0.061 0.000 2.435 378 c HA 0.862 5.434 4.570 0.003 0.000 0.333 378 c C 1.308 175.446 174.090 0.081 0.000 1.202 378 c CA -0.422 55.944 56.329 0.062 0.000 1.830 378 c CB 0.734 43.305 42.510 0.103 0.000 2.326 378 c HN 1.164 nan 8.230 nan 0.000 0.507 379 G N 0.714 109.557 108.800 0.072 0.000 2.671 379 G HA2 0.431 4.393 3.960 0.003 0.000 0.275 379 G HA3 0.431 4.393 3.960 0.003 0.000 0.275 379 G C 0.086 175.054 174.900 0.114 0.000 1.368 379 G CA -0.145 44.996 45.100 0.068 0.000 1.044 379 G HN 0.781 nan 8.290 nan 0.000 0.543 380 N N 0.105 118.836 118.700 0.052 0.000 2.714 380 N HA -0.155 4.587 4.740 0.003 0.000 0.250 380 N C 0.100 175.509 175.510 -0.168 0.000 1.117 380 N CA 1.321 54.368 53.050 -0.005 0.000 0.719 380 N CB -0.564 37.975 38.487 0.087 0.000 1.081 380 N HN 0.664 nan 8.380 nan 0.000 0.557 381 D N -4.016 116.319 120.400 -0.107 0.000 3.028 381 D HA -0.227 4.415 4.640 0.003 0.000 0.207 381 D C -0.333 175.840 176.300 -0.210 0.000 1.100 381 D CA 1.072 54.977 54.000 -0.159 0.000 0.995 381 D CB -1.434 39.251 40.800 -0.192 0.000 1.108 381 D HN 0.539 nan 8.370 nan 0.000 0.421 382 W N 0.272 121.542 121.300 -0.049 0.000 2.266 382 W HA 0.326 4.988 4.660 0.003 0.000 0.317 382 W C 1.757 178.253 176.519 -0.040 0.000 1.310 382 W CA -0.854 56.471 57.345 -0.035 0.000 1.207 382 W CB 0.680 30.059 29.460 -0.135 0.000 1.199 382 W HN -0.275 nan 8.180 nan 0.000 0.544 383 V N 2.276 122.263 119.914 0.120 0.000 2.535 383 V HA -0.193 3.929 4.120 0.003 0.000 0.246 383 V C 1.192 177.351 176.094 0.108 0.000 1.045 383 V CA 0.433 62.701 62.300 -0.053 0.000 1.058 383 V CB -0.751 30.718 31.823 -0.588 0.000 0.689 383 V HN 0.887 nan 8.190 nan 0.000 0.461 384 c N 1.277 119.977 118.600 0.167 0.000 4.056 384 c HA -0.165 4.407 4.570 0.003 0.000 0.302 384 c C 1.712 175.664 174.090 -0.230 0.000 1.356 384 c CA 0.520 56.917 56.329 0.113 0.000 2.074 384 c CB -2.577 39.977 42.510 0.073 0.000 1.328 384 c HN 0.684 nan 8.230 nan 0.000 0.684 385 E N 0.481 120.409 120.200 -0.452 0.000 2.171 385 E HA -0.218 4.134 4.350 0.003 0.000 0.197 385 E C 1.946 178.314 176.600 -0.386 0.000 0.997 385 E CA 1.822 57.611 56.400 -1.018 0.000 0.810 385 E CB -0.169 29.127 29.700 -0.672 0.000 0.738 385 E HN 0.977 nan 8.360 nan 0.000 0.467 386 H N -0.149 118.844 119.070 -0.128 0.000 2.545 386 H HA 0.094 4.652 4.556 0.003 0.000 0.282 386 H C 1.292 176.761 175.328 0.235 0.000 1.020 386 H CA 0.914 57.027 56.048 0.109 0.000 1.243 386 H CB -0.006 29.742 29.762 -0.024 0.000 1.377 386 H HN 0.096 nan 8.280 nan 0.000 0.581 387 R N -0.556 119.670 120.500 -0.458 0.000 2.312 387 R HA 0.049 4.391 4.340 0.003 0.000 0.205 387 R C -0.220 176.225 176.300 0.243 0.000 0.904 387 R CA -0.440 55.547 56.100 -0.189 0.000 1.052 387 R CB 0.218 30.220 30.300 -0.498 0.000 1.014 387 R HN 0.108 nan 8.270 nan 0.000 0.503 388 W N 2.237 123.563 121.300 0.044 0.000 2.322 388 W HA 0.085 4.747 4.660 0.004 0.000 0.328 388 W C 1.591 178.185 176.519 0.125 0.000 1.395 388 W CA -0.865 56.535 57.345 0.091 0.000 1.267 388 W CB -0.083 29.453 29.460 0.126 0.000 1.259 388 W HN 0.100 nan 8.180 nan 0.000 0.560 389 R N 1.970 122.642 120.500 0.288 0.000 2.113 389 R HA -0.320 4.022 4.340 0.003 0.000 0.244 389 R C 1.709 178.124 176.300 0.191 0.000 1.142 389 R CA 2.562 58.783 56.100 0.202 0.000 0.953 389 R CB -0.001 30.365 30.300 0.109 0.000 0.860 389 R HN 0.476 nan 8.270 nan 0.000 0.438 390 Q N 0.008 119.926 119.800 0.196 0.000 2.181 390 Q HA -0.100 4.242 4.340 0.003 0.000 0.205 390 Q C 1.988 178.121 176.000 0.223 0.000 0.980 390 Q CA 1.776 57.677 55.803 0.163 0.000 0.862 390 Q CB -0.055 28.802 28.738 0.199 0.000 0.905 390 Q HN 0.490 nan 8.270 nan 0.000 0.429 391 I N -0.562 120.178 120.570 0.284 0.000 2.429 391 I HA -0.107 4.066 4.170 0.003 0.000 0.247 391 I C 2.471 178.708 176.117 0.199 0.000 1.099 391 I CA 0.305 61.741 61.300 0.226 0.000 1.422 391 I CB -0.214 37.921 38.000 0.224 0.000 1.112 391 I HN 0.132 nan 8.210 nan 0.000 0.430 392 R N 1.559 122.226 120.500 0.279 0.000 2.103 392 R HA -0.216 4.126 4.340 0.003 0.000 0.242 392 R C 1.763 178.140 176.300 0.129 0.000 1.142 392 R CA 1.991 58.267 56.100 0.293 0.000 0.960 392 R CB -0.412 30.137 30.300 0.416 0.000 0.858 392 R HN 0.333 nan 8.270 nan 0.000 0.439 393 N N -0.027 118.756 118.700 0.140 0.000 2.331 393 N HA -0.082 4.660 4.740 0.003 0.000 0.180 393 N C 1.629 177.216 175.510 0.129 0.000 1.019 393 N CA 1.003 54.128 53.050 0.125 0.000 0.881 393 N CB -0.119 38.443 38.487 0.125 0.000 0.972 393 N HN 0.209 nan 8.380 nan 0.000 0.435 394 M N 0.005 119.663 119.600 0.098 0.000 2.254 394 M HA 0.016 4.498 4.480 0.003 0.000 0.265 394 M C 1.938 178.256 176.300 0.030 0.000 1.066 394 M CA 0.469 55.812 55.300 0.071 0.000 1.123 394 M CB -0.780 31.841 32.600 0.034 0.000 1.388 394 M HN -0.109 nan 8.290 nan 0.000 0.425 395 V N 1.134 121.006 119.914 -0.070 0.000 2.324 395 V HA -0.312 3.810 4.120 0.003 0.000 0.250 395 V C 2.300 178.270 176.094 -0.207 0.000 1.060 395 V CA 1.982 64.137 62.300 -0.242 0.000 1.042 395 V CB -0.872 30.584 31.823 -0.612 0.000 0.650 395 V HN 0.586 nan 8.190 nan 0.000 0.450 396 N N -0.866 117.747 118.700 -0.144 0.000 2.216 396 N HA -0.180 4.562 4.740 0.003 0.000 0.183 396 N C 2.006 177.390 175.510 -0.209 0.000 1.017 396 N CA 1.311 54.271 53.050 -0.150 0.000 0.861 396 N CB -0.106 38.326 38.487 -0.091 0.000 0.986 396 N HN 0.445 nan 8.380 nan 0.000 0.428 397 F N 2.620 122.396 119.950 -0.290 0.000 2.063 397 F HA -0.225 4.304 4.527 0.003 0.000 0.298 397 F C 2.709 178.378 175.800 -0.217 0.000 1.109 397 F CA 1.717 59.530 58.000 -0.313 0.000 1.212 397 F CB -0.503 38.462 39.000 -0.058 0.000 0.973 397 F HN -0.056 nan 8.300 nan 0.000 0.480 398 R N 0.409 121.025 120.500 0.194 0.000 2.103 398 R HA -0.230 4.112 4.340 0.003 0.000 0.242 398 R C 2.077 178.323 176.300 -0.090 0.000 1.142 398 R CA 2.229 58.370 56.100 0.069 0.000 0.960 398 R CB -0.601 29.697 30.300 -0.003 0.000 0.858 398 R HN 0.517 nan 8.270 nan 0.000 0.439 399 N N -0.715 117.899 118.700 -0.143 0.000 2.084 399 N HA -0.165 4.577 4.740 0.003 0.000 0.190 399 N C 1.734 177.139 175.510 -0.175 0.000 1.030 399 N CA 1.468 54.427 53.050 -0.152 0.000 0.849 399 N CB -0.035 38.359 38.487 -0.156 0.000 1.012 399 N HN 0.008 nan 8.380 nan 0.000 0.423 400 V N 1.102 120.852 119.914 -0.272 0.000 2.407 400 V HA -0.139 3.983 4.120 0.003 0.000 0.248 400 V C 1.998 177.945 176.094 -0.246 0.000 1.055 400 V CA 1.511 63.635 62.300 -0.294 0.000 1.049 400 V CB -0.334 31.190 31.823 -0.498 0.000 0.662 400 V HN 0.381 nan 8.190 nan 0.000 0.455 401 V N -2.366 117.377 119.914 -0.285 0.000 3.542 401 V HA 0.271 4.393 4.120 0.003 0.000 0.296 401 V C 0.627 176.668 176.094 -0.088 0.000 1.364 401 V CA -0.263 61.914 62.300 -0.205 0.000 1.118 401 V CB -0.298 31.349 31.823 -0.293 0.000 0.972 401 V HN 0.440 nan 8.190 nan 0.000 0.430 402 D N 2.098 122.447 120.400 -0.085 0.000 2.662 402 D HA 0.302 4.944 4.640 0.003 0.000 0.233 402 D C 1.528 177.812 176.300 -0.027 0.000 1.129 402 D CA 2.075 56.045 54.000 -0.049 0.000 0.851 402 D CB 0.152 40.918 40.800 -0.057 0.000 1.152 402 D HN 0.745 nan 8.370 nan 0.000 0.507 403 G N 3.115 111.910 108.800 -0.008 0.000 2.176 403 G HA2 -0.260 3.702 3.960 0.003 0.000 0.253 403 G HA3 -0.260 3.702 3.960 0.003 0.000 0.253 403 G C 0.248 175.157 174.900 0.015 0.000 0.979 403 G CA 0.112 45.213 45.100 0.002 0.000 0.641 403 G HN 0.584 nan 8.290 nan 0.000 0.530 404 Q N 1.227 121.038 119.800 0.018 0.000 2.293 404 Q HA 0.393 4.735 4.340 0.003 0.000 0.251 404 Q C -2.114 173.928 176.000 0.071 0.000 0.930 404 Q CA -1.450 54.375 55.803 0.037 0.000 0.893 404 Q CB 1.478 30.231 28.738 0.025 0.000 1.215 404 Q HN 0.369 nan 8.270 nan 0.000 0.425 405 P HA 0.058 nan 4.420 nan 0.000 0.275 405 P C -0.492 176.918 177.300 0.184 0.000 1.228 405 P CA -0.392 62.780 63.100 0.120 0.000 0.786 405 P CB 0.380 32.142 31.700 0.102 0.000 0.927 406 F N 3.326 123.289 119.950 0.022 0.000 2.557 406 F HA 0.210 4.740 4.527 0.004 0.000 0.384 406 F C 0.502 176.377 175.800 0.124 0.000 1.057 406 F CA 1.088 59.108 58.000 0.034 0.000 1.169 406 F CB -0.091 38.830 39.000 -0.131 0.000 1.070 406 F HN 0.397 nan 8.300 nan 0.000 0.554 407 T N 2.057 116.529 114.554 -0.136 0.000 2.812 407 T HA 0.323 4.675 4.350 0.003 0.000 0.294 407 T C -0.266 174.446 174.700 0.020 0.000 1.159 407 T CA -1.053 61.031 62.100 -0.026 0.000 1.008 407 T CB 1.531 70.444 68.868 0.074 0.000 1.289 407 T HN 0.537 nan 8.240 nan 0.000 0.514 408 N N 0.411 119.182 118.700 0.120 0.000 2.740 408 N HA -0.126 4.616 4.740 0.003 0.000 0.248 408 N C -0.483 175.201 175.510 0.289 0.000 1.062 408 N CA 0.653 53.828 53.050 0.208 0.000 0.704 408 N CB -0.909 37.710 38.487 0.220 0.000 0.968 408 N HN 0.761 nan 8.380 nan 0.000 0.547 409 W N 1.133 122.468 121.300 0.058 0.000 2.216 409 W HA 0.286 4.948 4.660 0.003 0.000 0.326 409 W C -0.398 176.262 176.519 0.235 0.000 1.319 409 W CA -0.065 57.342 57.345 0.104 0.000 1.213 409 W CB 0.246 29.735 29.460 0.048 0.000 1.171 409 W HN 0.214 nan 8.180 nan 0.000 0.557 410 Y N 5.474 125.356 120.300 -0.696 0.000 2.512 410 Y HA 0.418 4.970 4.550 0.003 0.000 0.348 410 Y C -1.401 174.055 175.900 -0.739 0.000 0.990 410 Y CA -0.837 57.000 58.100 -0.438 0.000 1.033 410 Y CB 1.451 39.823 38.460 -0.146 0.000 1.259 410 Y HN 0.527 nan 8.280 nan 0.000 0.461 411 D N 1.728 121.343 120.400 -1.308 0.000 2.655 411 D HA 0.191 4.833 4.640 0.003 0.000 0.229 411 D C -1.102 174.674 176.300 -0.874 0.000 1.229 411 D CA -0.820 52.615 54.000 -0.942 0.000 0.807 411 D CB 0.964 41.691 40.800 -0.121 0.000 1.514 411 D HN 0.448 nan 8.370 nan 0.000 0.444 412 N N 0.904 119.379 118.700 -0.374 0.000 2.276 412 N HA 0.186 4.928 4.740 0.003 0.000 0.212 412 N C 1.347 176.893 175.510 0.061 0.000 1.127 412 N CA 0.269 53.306 53.050 -0.022 0.000 0.834 412 N CB 0.332 38.968 38.487 0.249 0.000 1.014 412 N HN 1.036 nan 8.380 nan 0.000 0.491 413 G N -1.283 107.531 108.800 0.024 0.000 2.184 413 G HA2 -0.334 3.628 3.960 0.003 0.000 0.264 413 G HA3 -0.334 3.628 3.960 0.003 0.000 0.264 413 G C 0.422 175.358 174.900 0.061 0.000 0.975 413 G CA 0.748 45.895 45.100 0.079 0.000 0.642 413 G HN 0.669 nan 8.290 nan 0.000 0.536 414 S N -1.045 114.676 115.700 0.035 0.000 3.657 414 S HA 0.425 4.897 4.470 0.003 0.000 0.183 414 S C 0.877 175.402 174.600 -0.125 0.000 0.995 414 S CA 0.616 58.810 58.200 -0.010 0.000 1.333 414 S CB 0.267 63.555 63.200 0.145 0.000 1.197 414 S HN 0.233 nan 8.310 nan 0.000 0.856 415 N N 1.277 119.882 118.700 -0.159 0.000 2.299 415 N HA 0.269 5.012 4.740 0.003 0.000 0.246 415 N C -1.210 174.154 175.510 -0.244 0.000 1.254 415 N CA 0.058 52.969 53.050 -0.233 0.000 0.879 415 N CB 1.088 39.414 38.487 -0.269 0.000 1.214 415 N HN 0.470 nan 8.380 nan 0.000 0.510 416 Q N 1.567 121.256 119.800 -0.186 0.000 2.368 416 Q HA 0.458 4.800 4.340 0.003 0.000 0.263 416 Q C -0.405 175.466 176.000 -0.215 0.000 1.009 416 Q CA -0.564 55.114 55.803 -0.208 0.000 0.818 416 Q CB 2.424 31.156 28.738 -0.011 0.000 1.239 416 Q HN 0.053 nan 8.270 nan 0.000 0.464 417 V N -1.231 118.497 119.914 -0.309 0.000 3.078 417 V HA 1.045 5.167 4.120 0.003 0.000 0.311 417 V C -1.333 174.531 176.094 -0.384 0.000 1.138 417 V CA -0.855 61.204 62.300 -0.402 0.000 1.007 417 V CB 1.954 33.511 31.823 -0.443 0.000 1.045 417 V HN 0.754 nan 8.190 nan 0.000 0.432 418 A N 2.605 125.118 122.820 -0.513 0.000 2.594 418 A HA 1.044 5.366 4.320 0.003 0.000 0.295 418 A C -1.197 176.122 177.584 -0.442 0.000 1.071 418 A CA -0.309 51.387 52.037 -0.568 0.000 0.685 418 A CB 1.837 20.476 19.000 -0.602 0.000 1.285 418 A HN 2.377 nan 8.150 nan 0.000 0.405 419 F N -0.959 118.614 119.950 -0.629 0.000 2.713 419 F HA 0.842 5.371 4.527 0.003 0.000 0.311 419 F C -0.002 175.643 175.800 -0.259 0.000 1.141 419 F CA -0.434 57.384 58.000 -0.303 0.000 0.939 419 F CB 0.921 39.859 39.000 -0.102 0.000 1.325 419 F HN 0.995 nan 8.300 nan 0.000 0.453 420 G N 0.671 109.665 108.800 0.323 0.000 2.489 420 G HA2 0.669 4.631 3.960 0.003 0.000 0.327 420 G HA3 0.669 4.631 3.960 0.003 0.000 0.327 420 G C -1.427 173.674 174.900 0.334 0.000 1.189 420 G CA -1.255 44.086 45.100 0.402 0.000 0.962 420 G HN 0.603 nan 8.290 nan 0.000 0.486 421 R N 0.640 121.297 120.500 0.261 0.000 2.358 421 R HA 0.449 4.791 4.340 0.003 0.000 0.309 421 R C 0.934 177.295 176.300 0.101 0.000 1.026 421 R CA 0.118 56.336 56.100 0.197 0.000 0.909 421 R CB 0.574 30.986 30.300 0.187 0.000 1.153 421 R HN 1.133 nan 8.270 nan 0.000 0.515 422 G N 3.927 112.786 108.800 0.099 0.000 2.652 422 G HA2 -0.447 3.516 3.960 0.003 0.000 0.318 422 G HA3 -0.447 3.516 3.960 0.003 0.000 0.318 422 G C 0.342 175.273 174.900 0.051 0.000 1.295 422 G CA 0.792 45.931 45.100 0.064 0.000 0.999 422 G HN 0.822 nan 8.290 nan 0.000 0.548 423 N N -0.151 118.567 118.700 0.030 0.000 2.321 423 N HA 0.338 5.080 4.740 0.003 0.000 0.242 423 N C 1.406 176.926 175.510 0.015 0.000 1.141 423 N CA -0.219 52.844 53.050 0.021 0.000 0.864 423 N CB 0.382 38.882 38.487 0.021 0.000 1.100 423 N HN 0.490 nan 8.380 nan 0.000 0.510 424 R N -0.285 120.214 120.500 -0.003 0.000 2.394 424 R HA 0.257 4.599 4.340 0.003 0.000 0.220 424 R C 0.232 176.477 176.300 -0.092 0.000 0.887 424 R CA 0.248 56.327 56.100 -0.036 0.000 1.034 424 R CB 1.408 31.665 30.300 -0.072 0.000 1.179 424 R HN 0.247 nan 8.270 nan 0.000 0.561 425 G N 0.493 109.238 108.800 -0.092 0.000 2.673 425 G HA2 0.513 4.475 3.960 0.003 0.000 0.292 425 G HA3 0.513 4.475 3.960 0.003 0.000 0.292 425 G C -2.092 172.928 174.900 0.201 0.000 1.450 425 G CA -0.396 44.626 45.100 -0.130 0.000 0.837 425 G HN 0.004 nan 8.290 nan 0.000 0.505 426 F N 0.419 120.449 119.950 0.133 0.000 2.650 426 F HA 0.793 5.323 4.527 0.003 0.000 0.310 426 F C -1.388 174.364 175.800 -0.080 0.000 1.112 426 F CA -0.987 57.010 58.000 -0.006 0.000 0.986 426 F CB 1.948 40.896 39.000 -0.086 0.000 1.285 426 F HN 0.545 nan 8.300 nan 0.000 0.440 427 I N 5.490 125.459 120.570 -1.002 0.000 2.722 427 I HA 0.736 4.909 4.170 0.003 0.000 0.295 427 I C -1.849 173.531 176.117 -1.228 0.000 1.161 427 I CA -0.752 59.966 61.300 -0.970 0.000 1.032 427 I CB 2.045 39.468 38.000 -0.963 0.000 1.244 427 I HN 0.393 nan 8.210 nan 0.000 0.421 428 V N 6.931 126.223 119.914 -1.036 0.000 2.638 428 V HA 0.527 4.649 4.120 0.003 0.000 0.306 428 V C -1.069 174.536 176.094 -0.815 0.000 1.052 428 V CA -0.499 61.249 62.300 -0.921 0.000 0.885 428 V CB 1.771 33.013 31.823 -0.967 0.000 0.999 428 V HN 0.464 nan 8.190 nan 0.000 0.424 429 F N 2.553 122.210 119.950 -0.487 0.000 2.520 429 F HA 0.559 5.088 4.527 0.003 0.000 0.322 429 F C 0.189 175.732 175.800 -0.428 0.000 1.103 429 F CA -0.612 57.185 58.000 -0.337 0.000 0.926 429 F CB 1.965 40.785 39.000 -0.301 0.000 1.154 429 F HN 0.460 nan 8.300 nan 0.000 0.453 430 N N 2.049 120.679 118.700 -0.116 0.000 2.564 430 N HA 0.190 4.932 4.740 0.003 0.000 0.248 430 N C -0.713 174.713 175.510 -0.139 0.000 0.986 430 N CA -0.213 52.735 53.050 -0.170 0.000 0.921 430 N CB 0.445 38.867 38.487 -0.108 0.000 1.136 430 N HN 0.518 nan 8.380 nan 0.000 0.509 431 N N 2.030 120.608 118.700 -0.203 0.000 2.275 431 N HA 0.171 4.913 4.740 0.003 0.000 0.236 431 N C -1.096 174.249 175.510 -0.274 0.000 1.154 431 N CA -0.166 52.760 53.050 -0.206 0.000 0.866 431 N CB 0.307 38.662 38.487 -0.220 0.000 1.093 431 N HN 0.514 nan 8.380 nan 0.000 0.515 432 D N -0.655 119.494 120.400 -0.419 0.000 2.387 432 D HA 0.167 4.809 4.640 0.003 0.000 0.255 432 D C -0.186 175.813 176.300 -0.503 0.000 1.081 432 D CA -0.219 53.379 54.000 -0.670 0.000 0.994 432 D CB 1.000 40.889 40.800 -1.519 0.000 1.127 432 D HN 0.054 nan 8.370 nan 0.000 0.513 433 D N 0.697 120.901 120.400 -0.327 0.000 2.413 433 D HA 0.142 4.784 4.640 0.003 0.000 0.237 433 D C -0.128 176.365 176.300 0.322 0.000 1.171 433 D CA 0.018 54.062 54.000 0.073 0.000 0.839 433 D CB -0.134 40.790 40.800 0.207 0.000 0.950 433 D HN 0.314 nan 8.370 nan 0.000 0.499 434 W N -1.824 119.511 121.300 0.059 0.000 3.025 434 W HA 0.397 5.059 4.660 0.003 0.000 0.343 434 W C -0.618 175.957 176.519 0.093 0.000 1.246 434 W CA -1.061 56.324 57.345 0.067 0.000 1.178 434 W CB -0.126 29.372 29.460 0.063 0.000 1.463 434 W HN -0.432 nan 8.180 nan 0.000 0.578 435 T N 2.521 117.259 114.554 0.307 0.000 2.916 435 T HA 0.152 4.504 4.350 0.003 0.000 0.303 435 T C -1.043 173.812 174.700 0.259 0.000 1.025 435 T CA 0.248 62.474 62.100 0.211 0.000 1.142 435 T CB 0.084 69.062 68.868 0.184 0.000 0.947 435 T HN 0.354 nan 8.240 nan 0.000 0.544 436 F N 3.218 123.193 119.950 0.041 0.000 2.391 436 F HA 0.506 5.035 4.527 0.004 0.000 0.359 436 F C 0.207 176.041 175.800 0.057 0.000 1.122 436 F CA -0.495 57.534 58.000 0.048 0.000 1.120 436 F CB 0.781 39.769 39.000 -0.019 0.000 1.142 436 F HN 0.410 nan 8.300 nan 0.000 0.483 437 S N 7.408 122.815 115.700 -0.489 0.000 2.779 437 S HA 0.776 5.248 4.470 0.003 0.000 0.293 437 S C -1.811 172.438 174.600 -0.584 0.000 1.150 437 S CA -0.487 57.464 58.200 -0.415 0.000 1.057 437 S CB 0.508 63.708 63.200 -0.001 0.000 1.021 437 S HN 0.724 nan 8.310 nan 0.000 0.485 438 L N 3.627 124.324 121.223 -0.877 0.000 2.612 438 L HA 0.543 4.885 4.340 0.003 0.000 0.256 438 L C -0.640 176.011 176.870 -0.365 0.000 0.949 438 L CA 0.016 54.509 54.840 -0.578 0.000 0.867 438 L CB 2.208 43.779 42.059 -0.813 0.000 1.417 438 L HN 0.546 nan 8.230 nan 0.000 0.414 439 T N 4.515 119.035 114.554 -0.056 0.000 2.771 439 T HA 0.717 5.069 4.350 0.003 0.000 0.291 439 T C -0.493 174.218 174.700 0.019 0.000 0.954 439 T CA -0.077 62.053 62.100 0.051 0.000 1.045 439 T CB 0.259 69.187 68.868 0.100 0.000 0.917 439 T HN 0.386 nan 8.240 nan 0.000 0.484 440 L N 2.614 123.896 121.223 0.100 0.000 2.388 440 L HA 0.481 4.823 4.340 0.003 0.000 0.264 440 L C -0.152 176.699 176.870 -0.031 0.000 0.998 440 L CA -1.314 53.553 54.840 0.045 0.000 0.817 440 L CB 2.223 44.355 42.059 0.121 0.000 1.338 440 L HN 0.412 nan 8.230 nan 0.000 0.414 441 Q N 0.786 120.544 119.800 -0.071 0.000 2.271 441 Q HA 0.088 4.430 4.340 0.003 0.000 0.273 441 Q C 0.725 176.453 176.000 -0.453 0.000 1.051 441 Q CA 0.505 56.216 55.803 -0.154 0.000 0.901 441 Q CB 1.131 29.838 28.738 -0.052 0.000 1.174 441 Q HN 0.712 nan 8.270 nan 0.000 0.385 442 T N 0.322 114.503 114.554 -0.621 0.000 3.037 442 T HA 0.257 4.609 4.350 0.003 0.000 0.252 442 T C 1.315 175.701 174.700 -0.524 0.000 1.073 442 T CA 0.399 61.795 62.100 -1.173 0.000 1.091 442 T CB -0.049 68.300 68.868 -0.866 0.000 0.935 442 T HN 0.992 nan 8.240 nan 0.000 0.488 443 G N 1.411 110.060 108.800 -0.253 0.000 2.184 443 G HA2 -0.212 3.750 3.960 0.003 0.000 0.264 443 G HA3 -0.212 3.750 3.960 0.003 0.000 0.264 443 G C -0.056 174.799 174.900 -0.074 0.000 0.975 443 G CA 0.451 45.491 45.100 -0.100 0.000 0.642 443 G HN 0.655 nan 8.290 nan 0.000 0.536 444 L N 0.574 121.723 121.223 -0.123 0.000 2.344 444 L HA 0.519 4.861 4.340 0.003 0.000 0.272 444 L C -1.815 175.066 176.870 0.019 0.000 1.035 444 L CA -2.453 52.348 54.840 -0.064 0.000 0.807 444 L CB 1.021 42.951 42.059 -0.215 0.000 1.237 444 L HN -0.170 nan 8.230 nan 0.000 0.442 445 P HA 0.005 nan 4.420 nan 0.000 0.265 445 P C -0.551 176.852 177.300 0.171 0.000 1.187 445 P CA -0.189 62.979 63.100 0.113 0.000 0.766 445 P CB 0.470 32.238 31.700 0.113 0.000 0.820 446 A N 2.601 125.481 122.820 0.101 0.000 2.565 446 A HA 0.462 4.784 4.320 0.003 0.000 0.237 446 A C 0.906 178.549 177.584 0.099 0.000 1.053 446 A CA 1.321 53.419 52.037 0.103 0.000 0.755 446 A CB -0.907 18.123 19.000 0.051 0.000 0.980 446 A HN 0.771 nan 8.150 nan 0.000 0.506 447 G N 0.186 109.059 108.800 0.122 0.000 2.324 447 G HA2 0.469 4.431 3.960 0.003 0.000 0.293 447 G HA3 0.469 4.431 3.960 0.003 0.000 0.293 447 G C -0.809 174.076 174.900 -0.025 0.000 1.297 447 G CA -0.148 44.931 45.100 -0.034 0.000 0.853 447 G HN 0.922 nan 8.290 nan 0.000 0.535 448 T N 0.776 115.206 114.554 -0.206 0.000 2.771 448 T HA 0.644 4.996 4.350 0.003 0.000 0.281 448 T C -1.326 173.147 174.700 -0.379 0.000 0.982 448 T CA 0.128 62.068 62.100 -0.266 0.000 0.978 448 T CB 0.788 69.514 68.868 -0.237 0.000 0.930 448 T HN 0.361 nan 8.240 nan 0.000 0.447 449 Y N 0.604 120.736 120.300 -0.280 0.000 2.409 449 Y HA 0.390 4.942 4.550 0.003 0.000 0.343 449 Y C 0.378 176.145 175.900 -0.221 0.000 0.973 449 Y CA -1.158 56.818 58.100 -0.208 0.000 1.064 449 Y CB 1.011 39.380 38.460 -0.152 0.000 1.207 449 Y HN 0.599 nan 8.280 nan 0.000 0.452 450 c N 2.419 120.988 118.600 -0.053 0.000 2.576 450 c HA 0.098 4.670 4.570 0.003 0.000 0.401 450 c C 0.506 174.564 174.090 -0.053 0.000 1.314 450 c CA -0.667 55.617 56.329 -0.074 0.000 1.855 450 c CB -0.744 41.718 42.510 -0.081 0.000 2.537 450 c HN 0.757 nan 8.230 nan 0.000 0.578 451 D N 1.923 122.289 120.400 -0.057 0.000 2.382 451 D HA 0.118 4.760 4.640 0.003 0.000 0.259 451 D C 1.029 177.285 176.300 -0.074 0.000 1.224 451 D CA -0.177 53.787 54.000 -0.059 0.000 0.894 451 D CB 0.893 41.652 40.800 -0.068 0.000 1.127 451 D HN 0.457 nan 8.370 nan 0.000 0.487 452 V N 2.658 122.535 119.914 -0.062 0.000 3.573 452 V HA -0.006 4.116 4.120 0.003 0.000 0.270 452 V C 1.562 177.613 176.094 -0.071 0.000 1.221 452 V CA 0.279 62.562 62.300 -0.027 0.000 1.163 452 V CB -0.593 31.274 31.823 0.073 0.000 0.847 452 V HN 0.485 nan 8.190 nan 0.000 0.468 453 I N 2.435 122.893 120.570 -0.187 0.000 2.296 453 I HA -0.050 4.122 4.170 0.003 0.000 0.242 453 I C 2.801 178.791 176.117 -0.212 0.000 1.087 453 I CA 2.010 63.120 61.300 -0.315 0.000 1.393 453 I CB -1.364 36.195 38.000 -0.735 0.000 1.093 453 I HN 0.588 nan 8.210 nan 0.000 0.421 454 S N -0.301 115.293 115.700 -0.177 0.000 2.489 454 S HA 0.263 4.735 4.470 0.003 0.000 0.228 454 S C 1.057 175.618 174.600 -0.065 0.000 0.995 454 S CA 0.440 58.573 58.200 -0.112 0.000 0.934 454 S CB -0.144 62.999 63.200 -0.095 0.000 0.771 454 S HN 0.472 nan 8.310 nan 0.000 0.522 455 G N -0.230 108.537 108.800 -0.055 0.000 2.650 455 G HA2 0.519 4.481 3.960 0.003 0.000 0.310 455 G HA3 0.519 4.481 3.960 0.003 0.000 0.310 455 G C -2.348 172.542 174.900 -0.015 0.000 1.270 455 G CA -0.672 44.411 45.100 -0.029 0.000 0.810 455 G HN 0.184 nan 8.290 nan 0.000 0.493 456 D N -0.135 120.260 120.400 -0.009 0.000 2.547 456 D HA 0.337 4.979 4.640 0.003 0.000 0.231 456 D C -0.837 175.453 176.300 -0.017 0.000 1.099 456 D CA -0.563 53.436 54.000 -0.000 0.000 0.901 456 D CB 2.894 43.704 40.800 0.017 0.000 1.478 456 D HN 0.397 nan 8.370 nan 0.000 0.471 457 K N 1.817 122.205 120.400 -0.019 0.000 2.312 457 K HA 0.351 4.673 4.320 0.003 0.000 0.287 457 K C -0.822 175.768 176.600 -0.016 0.000 1.062 457 K CA -0.226 56.043 56.287 -0.031 0.000 0.934 457 K CB 0.425 32.899 32.500 -0.043 0.000 1.027 457 K HN 0.349 nan 8.250 nan 0.000 0.478 458 I N 4.108 124.667 120.570 -0.018 0.000 2.497 458 I HA 0.105 4.277 4.170 0.003 0.000 0.284 458 I C -0.786 175.321 176.117 -0.016 0.000 1.060 458 I CA -1.018 60.276 61.300 -0.011 0.000 1.071 458 I CB 1.329 39.327 38.000 -0.004 0.000 1.216 458 I HN 0.748 nan 8.210 nan 0.000 0.442 459 N N 5.117 123.807 118.700 -0.016 0.000 2.666 459 N HA -0.213 4.529 4.740 0.003 0.000 0.274 459 N C 1.154 176.650 175.510 -0.023 0.000 1.043 459 N CA 1.575 54.614 53.050 -0.018 0.000 0.782 459 N CB -0.814 37.666 38.487 -0.012 0.000 0.912 459 N HN 1.162 nan 8.380 nan 0.000 0.556 460 G N -1.786 106.994 108.800 -0.033 0.000 2.199 460 G HA2 -0.365 3.597 3.960 0.003 0.000 0.254 460 G HA3 -0.365 3.597 3.960 0.003 0.000 0.254 460 G C 0.218 175.094 174.900 -0.039 0.000 0.982 460 G CA 0.567 45.644 45.100 -0.038 0.000 0.632 460 G HN 0.785 nan 8.290 nan 0.000 0.529 461 N N -1.693 116.986 118.700 -0.035 0.000 3.102 461 N HA 0.748 5.490 4.740 0.003 0.000 0.299 461 N C -0.790 174.695 175.510 -0.041 0.000 1.482 461 N CA 0.135 53.163 53.050 -0.037 0.000 0.785 461 N CB 1.493 39.966 38.487 -0.023 0.000 1.680 461 N HN 0.276 nan 8.380 nan 0.000 0.594 462 c N -0.186 118.390 118.600 -0.041 0.000 2.507 462 c HA 0.489 5.061 4.570 0.003 0.000 0.319 462 c C 1.457 175.530 174.090 -0.028 0.000 1.208 462 c CA -0.511 55.793 56.329 -0.043 0.000 1.619 462 c CB 1.048 43.521 42.510 -0.062 0.000 2.230 462 c HN 0.892 nan 8.230 nan 0.000 0.492 463 T N -1.281 113.259 114.554 -0.023 0.000 3.044 463 T HA 0.296 4.648 4.350 0.003 0.000 0.250 463 T C 0.837 175.525 174.700 -0.019 0.000 1.081 463 T CA 0.662 62.753 62.100 -0.016 0.000 1.040 463 T CB 0.198 69.061 68.868 -0.008 0.000 0.962 463 T HN 0.862 nan 8.240 nan 0.000 0.506 464 G N 1.255 110.038 108.800 -0.029 0.000 3.175 464 G HA2 0.595 4.557 3.960 0.003 0.000 0.153 464 G HA3 0.595 4.557 3.960 0.003 0.000 0.153 464 G C -0.502 174.378 174.900 -0.033 0.000 1.216 464 G CA -0.955 44.126 45.100 -0.033 0.000 0.943 464 G HN 0.242 nan 8.290 nan 0.000 0.611 465 I N 0.953 121.499 120.570 -0.040 0.000 2.754 465 I HA 0.187 4.359 4.170 0.003 0.000 0.285 465 I C 0.120 176.198 176.117 -0.065 0.000 1.166 465 I CA 0.388 61.667 61.300 -0.035 0.000 1.417 465 I CB 0.831 38.813 38.000 -0.030 0.000 1.382 465 I HN 0.314 nan 8.210 nan 0.000 0.588 466 K N 5.900 126.249 120.400 -0.084 0.000 2.270 466 K HA 0.596 4.918 4.320 0.003 0.000 0.255 466 K C -0.934 175.478 176.600 -0.315 0.000 0.936 466 K CA -0.743 55.409 56.287 -0.226 0.000 0.809 466 K CB 2.409 34.728 32.500 -0.301 0.000 1.131 466 K HN 0.300 nan 8.250 nan 0.000 0.427 467 I N 3.061 123.416 120.570 -0.358 0.000 2.441 467 I HA 0.267 4.439 4.170 0.003 0.000 0.295 467 I C -0.725 175.148 176.117 -0.407 0.000 0.994 467 I CA -0.819 60.286 61.300 -0.324 0.000 1.144 467 I CB 1.007 38.864 38.000 -0.238 0.000 1.314 467 I HN 0.546 nan 8.210 nan 0.000 0.445 468 Y N 4.609 124.859 120.300 -0.084 0.000 2.356 468 Y HA 0.405 4.958 4.550 0.003 0.000 0.334 468 Y C 0.208 176.084 175.900 -0.039 0.000 0.958 468 Y CA -0.815 57.270 58.100 -0.026 0.000 1.196 468 Y CB 1.602 40.035 38.460 -0.046 0.000 1.137 468 Y HN 0.178 nan 8.280 nan 0.000 0.485 469 V N 4.177 124.174 119.914 0.138 0.000 2.383 469 V HA 0.262 4.384 4.120 0.003 0.000 0.275 469 V C 0.324 176.469 176.094 0.084 0.000 1.036 469 V CA -0.669 61.674 62.300 0.072 0.000 0.889 469 V CB 0.996 32.870 31.823 0.084 0.000 0.985 469 V HN 0.896 nan 8.190 nan 0.000 0.459 470 S N 2.507 118.231 115.700 0.040 0.000 2.641 470 S HA 0.133 4.605 4.470 0.003 0.000 0.261 470 S C 0.981 175.595 174.600 0.023 0.000 1.257 470 S CA 0.171 58.389 58.200 0.030 0.000 0.983 470 S CB 0.743 63.949 63.200 0.011 0.000 0.990 470 S HN 0.828 nan 8.310 nan 0.000 0.572 471 D N 0.043 120.452 120.400 0.016 0.000 2.218 471 D HA -0.126 4.516 4.640 0.003 0.000 0.204 471 D C 0.851 177.155 176.300 0.007 0.000 0.976 471 D CA 1.207 55.215 54.000 0.013 0.000 0.853 471 D CB -0.436 40.369 40.800 0.008 0.000 0.939 471 D HN 0.728 nan 8.370 nan 0.000 0.481 472 D N -1.039 119.361 120.400 0.001 0.000 2.328 472 D HA 0.160 4.803 4.640 0.003 0.000 0.221 472 D C 1.692 177.982 176.300 -0.017 0.000 1.072 472 D CA 0.271 54.269 54.000 -0.004 0.000 0.850 472 D CB 0.007 40.806 40.800 -0.003 0.000 0.922 472 D HN 0.333 nan 8.370 nan 0.000 0.516 473 G N 0.047 108.833 108.800 -0.023 0.000 2.175 473 G HA2 -0.290 3.672 3.960 0.003 0.000 0.244 473 G HA3 -0.290 3.672 3.960 0.003 0.000 0.244 473 G C 0.181 175.023 174.900 -0.097 0.000 0.982 473 G CA 0.017 45.082 45.100 -0.059 0.000 0.641 473 G HN 0.446 nan 8.290 nan 0.000 0.527 474 K N 0.667 121.032 120.400 -0.058 0.000 2.185 474 K HA 0.701 5.023 4.320 0.003 0.000 0.271 474 K C 0.166 176.739 176.600 -0.044 0.000 1.013 474 K CA 0.362 56.619 56.287 -0.050 0.000 0.943 474 K CB 1.569 34.058 32.500 -0.018 0.000 0.998 474 K HN 0.732 nan 8.250 nan 0.000 0.468 475 A N 1.865 124.662 122.820 -0.039 0.000 2.549 475 A HA 0.293 4.615 4.320 0.003 0.000 0.297 475 A C -1.748 175.745 177.584 -0.152 0.000 1.061 475 A CA -0.723 51.234 52.037 -0.132 0.000 0.690 475 A CB 0.943 19.760 19.000 -0.306 0.000 1.287 475 A HN 0.855 nan 8.150 nan 0.000 0.402 476 H N 0.363 119.271 119.070 -0.270 0.000 2.548 476 H HA 0.671 5.229 4.556 0.003 0.000 0.331 476 H C -1.517 173.557 175.328 -0.424 0.000 1.093 476 H CA 0.195 56.125 56.048 -0.197 0.000 1.367 476 H CB 0.406 30.099 29.762 -0.115 0.000 1.455 476 H HN 0.413 nan 8.280 nan 0.000 0.519 477 F N 2.198 121.825 119.950 -0.538 0.000 2.518 477 F HA 0.377 4.906 4.527 0.003 0.000 0.323 477 F C -0.350 175.252 175.800 -0.330 0.000 1.129 477 F CA -0.736 57.140 58.000 -0.207 0.000 0.920 477 F CB 2.070 41.132 39.000 0.104 0.000 1.160 477 F HN 0.419 nan 8.300 nan 0.000 0.440 478 S N 4.564 120.330 115.700 0.109 0.000 2.596 478 S HA 0.708 5.180 4.470 0.003 0.000 0.318 478 S C -0.685 174.026 174.600 0.186 0.000 1.097 478 S CA -0.509 57.776 58.200 0.142 0.000 1.080 478 S CB 0.843 64.151 63.200 0.181 0.000 0.991 478 S HN 0.443 nan 8.310 nan 0.000 0.471 479 I N 2.248 122.956 120.570 0.231 0.000 2.439 479 I HA 0.301 4.473 4.170 0.003 0.000 0.283 479 I C 0.404 176.600 176.117 0.132 0.000 1.023 479 I CA -0.444 60.953 61.300 0.162 0.000 1.100 479 I CB 1.819 39.900 38.000 0.135 0.000 1.238 479 I HN 0.566 nan 8.210 nan 0.000 0.445 480 S N 4.623 120.380 115.700 0.094 0.000 2.568 480 S HA 0.018 4.490 4.470 0.003 0.000 0.282 480 S C 1.503 176.137 174.600 0.055 0.000 1.338 480 S CA -0.380 57.868 58.200 0.080 0.000 1.045 480 S CB 0.484 63.724 63.200 0.066 0.000 0.873 480 S HN 0.768 nan 8.310 nan 0.000 0.516 481 N N 2.610 121.338 118.700 0.047 0.000 2.453 481 N HA -0.112 4.630 4.740 0.003 0.000 0.183 481 N C 1.353 176.876 175.510 0.023 0.000 1.041 481 N CA 1.141 54.198 53.050 0.011 0.000 0.900 481 N CB -0.585 37.901 38.487 -0.000 0.000 0.961 481 N HN 0.596 nan 8.380 nan 0.000 0.443 482 S N -0.728 114.995 115.700 0.038 0.000 2.593 482 S HA 0.376 4.848 4.470 0.003 0.000 0.217 482 S C 0.905 175.522 174.600 0.030 0.000 0.966 482 S CA -0.350 57.870 58.200 0.034 0.000 0.914 482 S CB -0.253 62.969 63.200 0.037 0.000 0.776 482 S HN 0.488 nan 8.310 nan 0.000 0.523 483 A N 1.665 124.504 122.820 0.031 0.000 2.540 483 A HA 0.206 4.528 4.320 0.003 0.000 0.239 483 A C 1.117 178.719 177.584 0.029 0.000 1.061 483 A CA -0.050 52.004 52.037 0.028 0.000 0.758 483 A CB -0.013 19.004 19.000 0.029 0.000 0.991 483 A HN 0.580 nan 8.150 nan 0.000 0.502 484 E N 0.821 121.033 120.200 0.019 0.000 2.077 484 E HA -0.123 4.229 4.350 0.003 0.000 0.193 484 E C -0.413 176.214 176.600 0.045 0.000 0.989 484 E CA 1.195 57.608 56.400 0.021 0.000 0.800 484 E CB 0.115 29.815 29.700 -0.001 0.000 0.746 484 E HN 0.687 nan 8.360 nan 0.000 0.452 485 D N 0.638 121.056 120.400 0.031 0.000 2.438 485 D HA 0.108 4.750 4.640 0.003 0.000 0.257 485 D C -2.257 174.088 176.300 0.075 0.000 1.148 485 D CA -1.422 52.621 54.000 0.072 0.000 0.902 485 D CB 1.372 42.124 40.800 -0.080 0.000 1.062 485 D HN 0.048 nan 8.370 nan 0.000 0.518 486 P HA 0.121 nan 4.420 nan 0.000 0.226 486 P C -0.814 176.600 177.300 0.190 0.000 1.758 486 P CA -0.250 62.923 63.100 0.122 0.000 0.896 486 P CB -0.823 30.925 31.700 0.081 0.000 1.784 487 F N -1.266 118.585 119.950 -0.164 0.000 2.654 487 F HA 0.677 5.206 4.527 0.003 0.000 0.308 487 F C -1.774 173.833 175.800 -0.322 0.000 1.108 487 F CA -2.061 55.718 58.000 -0.367 0.000 0.957 487 F CB 0.836 39.461 39.000 -0.625 0.000 1.309 487 F HN -0.292 nan 8.300 nan 0.000 0.446 488 I N 2.191 122.524 120.570 -0.395 0.000 2.582 488 I HA 0.802 4.974 4.170 0.003 0.000 0.292 488 I C -0.916 175.008 176.117 -0.322 0.000 1.066 488 I CA -1.117 59.995 61.300 -0.312 0.000 1.053 488 I CB 2.156 40.130 38.000 -0.043 0.000 1.241 488 I HN 1.039 nan 8.210 nan 0.000 0.421 489 A N 7.327 130.011 122.820 -0.226 0.000 2.398 489 A HA 0.917 5.239 4.320 0.003 0.000 0.301 489 A C -0.947 176.677 177.584 0.067 0.000 1.041 489 A CA -0.475 51.487 52.037 -0.126 0.000 0.711 489 A CB 1.345 20.203 19.000 -0.235 0.000 1.240 489 A HN 0.708 nan 8.150 nan 0.000 0.420 490 I N -0.071 120.611 120.570 0.186 0.000 2.828 490 I HA 0.957 5.129 4.170 0.003 0.000 0.302 490 I C -0.668 175.538 176.117 0.147 0.000 1.101 490 I CA -0.969 60.385 61.300 0.090 0.000 1.031 490 I CB 2.469 40.456 38.000 -0.022 0.000 1.231 490 I HN 0.965 nan 8.210 nan 0.000 0.427 491 H N 2.421 121.566 119.070 0.125 0.000 2.948 491 H HA 0.714 5.272 4.556 0.003 0.000 0.315 491 H C 0.258 175.680 175.328 0.156 0.000 1.360 491 H CA -0.373 55.671 56.048 -0.006 0.000 1.125 491 H CB 1.091 30.703 29.762 -0.251 0.000 1.844 491 H HN 0.662 nan 8.280 nan 0.000 0.529 492 A N 0.103 123.099 122.820 0.293 0.000 1.986 492 A HA -0.200 4.122 4.320 0.003 0.000 0.220 492 A C 1.542 179.237 177.584 0.184 0.000 1.171 492 A CA 2.031 54.208 52.037 0.232 0.000 0.640 492 A CB -0.830 18.239 19.000 0.115 0.000 0.811 492 A HN 0.797 nan 8.150 nan 0.000 0.451 493 E N -0.351 120.056 120.200 0.345 0.000 2.489 493 E HA -0.015 4.337 4.350 0.003 0.000 0.193 493 E C 1.526 178.159 176.600 0.056 0.000 1.057 493 E CA 0.596 57.118 56.400 0.203 0.000 0.866 493 E CB 0.055 29.898 29.700 0.239 0.000 0.916 493 E HN 0.745 nan 8.360 nan 0.000 0.500 494 S N 0.252 115.850 115.700 -0.170 0.000 2.540 494 S HA 0.092 4.564 4.470 0.003 0.000 0.218 494 S C 0.629 175.130 174.600 -0.166 0.000 0.977 494 S CA -0.415 57.649 58.200 -0.228 0.000 0.918 494 S CB 0.099 63.035 63.200 -0.441 0.000 0.806 494 S HN -0.041 nan 8.310 nan 0.000 0.496 495 K N 1.955 122.219 120.400 -0.226 0.000 2.368 495 K HA 0.289 4.611 4.320 0.003 0.000 0.282 495 K C -0.038 176.366 176.600 -0.326 0.000 1.035 495 K CA -0.403 55.555 56.287 -0.549 0.000 0.973 495 K CB 0.384 32.444 32.500 -0.734 0.000 0.957 495 K HN 0.349 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.031 121.223 -0.320 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.723 54.840 -0.196 0.000 0.813 496 L CB 0.000 41.962 42.059 -0.161 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502