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 1ei6_1_D DATA FIRST_RESID 2 DATA SEQUENCE TNLISVNSRS YRLSSAPTIV ICVDGCEQEY INQAIQAGQA PFLAELTGFG DATA SEQUENCE TVLTGDCVVP SFTNPNNLSI VTGAPPSVHG ICGNFFFDXX XXEEVLMNDA DATA SEQUENCE KYLRAPTILA EMAKAGQLVA VVTAKDKLRN LLGHQLKGIC FSAEKADQVN DATA SEQUENCE LEEHGVENIL ARVGMPVPSV YSADLSEFVF AAGLSLLTNE RPDFMYLSTT DATA SEQUENCE DYVQHKHAPG TPEANAFYAM MDSYFKRYHE QGAIVAITAD HGMNAKTDAI DATA SEQUENCE GRPNILFLQD LLDAQYGAQR TRVLLPITXX XXVHHGALGS YATVYLRDAV DATA SEQUENCE PQRDAIDFLA GIAGVEAVLT RSQACQRFEL PEDRIGDLVV LGERLTVLGS DATA SEQUENCE AADKHDLSGL TVPLRSHGGV SEQKVPLIFN RKLVGLDXXX RLRNFDIIDL DATA SEQUENCE ALNHLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.115 62.100 0.026 0.000 1.349 2 T CB 0.000 68.889 68.868 0.034 0.000 0.612 3 N N 0.843 119.560 118.700 0.028 0.000 2.530 3 N HA 0.528 5.266 4.740 -0.004 0.000 0.273 3 N C -1.063 174.469 175.510 0.035 0.000 1.173 3 N CA -0.504 52.562 53.050 0.027 0.000 0.967 3 N CB 0.788 39.289 38.487 0.024 0.000 1.109 3 N HN 0.740 nan 8.380 nan 0.000 0.453 4 L N 4.841 126.083 121.223 0.032 0.000 2.325 4 L HA 0.558 4.895 4.340 -0.004 0.000 0.281 4 L C -0.428 176.471 176.870 0.048 0.000 1.004 4 L CA -0.711 54.153 54.840 0.041 0.000 0.823 4 L CB 0.694 42.766 42.059 0.022 0.000 1.236 4 L HN 0.525 nan 8.230 nan 0.000 0.415 5 I N 1.282 121.901 120.570 0.081 0.000 2.525 5 I HA 0.665 4.832 4.170 -0.004 0.000 0.301 5 I C -0.404 175.792 176.117 0.131 0.000 0.992 5 I CA -0.472 60.879 61.300 0.085 0.000 1.162 5 I CB 2.022 40.060 38.000 0.064 0.000 1.332 5 I HN 0.618 nan 8.210 nan 0.000 0.458 6 S N 4.759 120.517 115.700 0.098 0.000 2.449 6 S HA 0.738 5.206 4.470 -0.004 0.000 0.310 6 S C -0.815 173.858 174.600 0.121 0.000 1.096 6 S CA -0.424 57.840 58.200 0.106 0.000 1.095 6 S CB 1.057 64.288 63.200 0.052 0.000 1.007 6 S HN 0.552 nan 8.310 nan 0.000 0.474 7 V N 5.424 125.452 119.914 0.190 0.000 2.567 7 V HA 0.496 4.613 4.120 -0.004 0.000 0.298 7 V C -0.396 175.790 176.094 0.154 0.000 1.047 7 V CA -1.157 61.226 62.300 0.138 0.000 0.880 7 V CB 1.397 33.266 31.823 0.076 0.000 1.009 7 V HN 1.004 nan 8.190 nan 0.000 0.429 8 N N 2.924 121.678 118.700 0.089 0.000 2.735 8 N HA -0.215 4.523 4.740 -0.004 0.000 0.248 8 N C 0.585 176.147 175.510 0.087 0.000 1.083 8 N CA 1.154 54.251 53.050 0.079 0.000 0.703 8 N CB -1.119 37.409 38.487 0.070 0.000 1.005 8 N HN 1.213 nan 8.380 nan 0.000 0.550 9 S N -2.752 112.993 115.700 0.075 0.000 3.593 9 S HA -0.255 4.213 4.470 -0.004 0.000 0.301 9 S C 0.149 174.779 174.600 0.050 0.000 1.209 9 S CA 1.121 59.354 58.200 0.055 0.000 0.878 9 S CB -1.008 62.218 63.200 0.043 0.000 1.000 9 S HN 0.666 nan 8.310 nan 0.000 0.578 10 R N 0.295 120.840 120.500 0.074 0.000 2.628 10 R HA 0.637 4.974 4.340 -0.004 0.000 0.288 10 R C -0.898 175.318 176.300 -0.141 0.000 0.980 10 R CA -0.523 55.554 56.100 -0.039 0.000 0.891 10 R CB 1.852 32.156 30.300 0.007 0.000 1.188 10 R HN 0.144 nan 8.270 nan 0.000 0.450 11 S N 1.825 117.339 115.700 -0.310 0.000 2.541 11 S HA 0.519 4.987 4.470 -0.004 0.000 0.283 11 S C -1.225 173.039 174.600 -0.561 0.000 1.196 11 S CA -0.427 57.625 58.200 -0.246 0.000 1.062 11 S CB 0.576 63.707 63.200 -0.114 0.000 1.009 11 S HN 0.340 nan 8.310 nan 0.000 0.502 12 Y N 0.770 121.082 120.300 0.021 0.000 2.406 12 Y HA 0.497 5.044 4.550 -0.004 0.000 0.340 12 Y C 0.094 176.004 175.900 0.017 0.000 0.975 12 Y CA -0.986 57.129 58.100 0.025 0.000 1.056 12 Y CB 1.319 39.784 38.460 0.009 0.000 1.210 12 Y HN 0.532 nan 8.280 nan 0.000 0.448 13 R N 3.636 124.229 120.500 0.154 0.000 2.207 13 R HA 0.495 4.832 4.340 -0.004 0.000 0.334 13 R C -1.110 175.265 176.300 0.125 0.000 1.013 13 R CA -0.371 55.790 56.100 0.102 0.000 0.858 13 R CB 0.347 30.684 30.300 0.062 0.000 1.094 13 R HN 0.784 nan 8.270 nan 0.000 0.457 14 L N 3.955 125.236 121.223 0.096 0.000 2.525 14 L HA 0.021 4.358 4.340 -0.004 0.000 0.278 14 L C 0.696 177.627 176.870 0.102 0.000 1.218 14 L CA 0.081 54.974 54.840 0.089 0.000 0.878 14 L CB 0.547 42.641 42.059 0.059 0.000 1.127 14 L HN 0.819 nan 8.230 nan 0.000 0.492 15 S N 1.304 117.085 115.700 0.134 0.000 2.560 15 S HA 0.071 4.539 4.470 -0.004 0.000 0.284 15 S C 0.948 175.606 174.600 0.097 0.000 1.327 15 S CA -0.320 57.962 58.200 0.137 0.000 1.055 15 S CB 1.277 64.590 63.200 0.188 0.000 0.868 15 S HN 0.660 nan 8.310 nan 0.000 0.506 16 S N 2.201 117.950 115.700 0.081 0.000 2.470 16 S HA 0.460 4.928 4.470 -0.004 0.000 0.222 16 S C 0.687 175.319 174.600 0.054 0.000 1.024 16 S CA 0.046 58.282 58.200 0.059 0.000 0.931 16 S CB -0.149 63.080 63.200 0.048 0.000 0.791 16 S HN 1.163 nan 8.310 nan 0.000 0.513 17 A N 2.198 125.055 122.820 0.062 0.000 2.380 17 A HA 0.740 5.058 4.320 -0.004 0.000 0.315 17 A C -3.078 174.538 177.584 0.054 0.000 1.101 17 A CA -2.306 49.760 52.037 0.049 0.000 0.771 17 A CB 0.580 19.606 19.000 0.043 0.000 1.287 17 A HN 0.025 nan 8.150 nan 0.000 0.436 18 P HA 0.156 nan 4.420 nan 0.000 0.262 18 P C -0.390 176.904 177.300 -0.011 0.000 1.199 18 P CA 0.675 63.783 63.100 0.014 0.000 0.763 18 P CB 0.225 31.918 31.700 -0.011 0.000 0.790 19 T N 4.835 119.366 114.554 -0.039 0.000 2.794 19 T HA 0.564 4.911 4.350 -0.004 0.000 0.280 19 T C 0.324 174.797 174.700 -0.378 0.000 0.987 19 T CA -0.325 61.699 62.100 -0.128 0.000 0.993 19 T CB 0.596 69.454 68.868 -0.016 0.000 0.939 19 T HN 0.206 nan 8.240 nan 0.000 0.449 20 I N 3.084 123.478 120.570 -0.293 0.000 2.420 20 I HA 0.357 4.524 4.170 -0.004 0.000 0.282 20 I C -0.581 175.380 176.117 -0.260 0.000 1.019 20 I CA -0.946 60.154 61.300 -0.334 0.000 1.130 20 I CB 1.617 39.464 38.000 -0.255 0.000 1.262 20 I HN 0.256 nan 8.210 nan 0.000 0.454 21 V N 7.560 127.277 119.914 -0.328 0.000 2.370 21 V HA 0.427 4.545 4.120 -0.004 0.000 0.279 21 V C 0.174 176.183 176.094 -0.142 0.000 1.029 21 V CA -0.325 61.909 62.300 -0.110 0.000 0.870 21 V CB 1.519 33.407 31.823 0.109 0.000 0.984 21 V HN 0.478 nan 8.190 nan 0.000 0.451 22 I N 4.644 125.142 120.570 -0.121 0.000 2.354 22 I HA 0.373 4.540 4.170 -0.004 0.000 0.292 22 I C -0.122 175.914 176.117 -0.136 0.000 0.989 22 I CA -0.247 60.972 61.300 -0.135 0.000 1.188 22 I CB 1.581 39.628 38.000 0.079 0.000 1.342 22 I HN 0.603 nan 8.210 nan 0.000 0.457 23 C N 7.835 126.990 119.300 -0.242 0.000 2.239 23 C HA 0.510 4.968 4.460 -0.004 0.000 0.323 23 C C 0.171 175.126 174.990 -0.057 0.000 1.205 23 C CA -0.400 58.552 59.018 -0.111 0.000 1.584 23 C CB -0.259 27.451 27.740 -0.049 0.000 2.201 23 C HN 0.565 nan 8.230 nan 0.000 0.475 24 V N 7.165 127.080 119.914 0.002 0.000 2.356 24 V HA 0.165 4.282 4.120 -0.004 0.000 0.258 24 V C 0.609 176.691 176.094 -0.020 0.000 1.065 24 V CA 0.084 62.410 62.300 0.043 0.000 0.935 24 V CB 0.370 32.252 31.823 0.098 0.000 1.061 24 V HN 0.832 nan 8.190 nan 0.000 0.484 25 D N 4.469 124.857 120.400 -0.020 0.000 2.487 25 D HA 0.120 4.758 4.640 -0.004 0.000 0.243 25 D C 1.280 177.483 176.300 -0.161 0.000 1.154 25 D CA 1.672 55.618 54.000 -0.090 0.000 0.876 25 D CB 1.090 41.908 40.800 0.031 0.000 1.161 25 D HN 0.946 nan 8.370 nan 0.000 0.478 26 G N 3.458 111.977 108.800 -0.468 0.000 2.179 26 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.257 26 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.257 26 G C 0.869 175.682 174.900 -0.144 0.000 1.010 26 G CA 0.223 45.108 45.100 -0.357 0.000 0.736 26 G HN 0.704 nan 8.290 nan 0.000 0.513 27 C N 1.355 120.595 119.300 -0.099 0.000 3.329 27 C HA 0.449 4.907 4.460 -0.004 0.000 0.537 27 C C 1.231 176.312 174.990 0.152 0.000 1.034 27 C CA -0.602 58.460 59.018 0.073 0.000 1.086 27 C CB -1.818 25.992 27.740 0.117 0.000 1.392 27 C HN 0.574 nan 8.230 nan 0.000 0.612 28 E N 1.285 121.654 120.200 0.281 0.000 2.414 28 E HA 0.005 4.352 4.350 -0.004 0.000 0.263 28 E C 1.205 177.920 176.600 0.192 0.000 1.000 28 E CA 0.570 57.103 56.400 0.222 0.000 0.914 28 E CB 0.602 30.442 29.700 0.232 0.000 0.948 28 E HN 0.703 nan 8.360 nan 0.000 0.444 29 Q N 2.770 122.617 119.800 0.079 0.000 2.173 29 Q HA -0.241 4.096 4.340 -0.004 0.000 0.208 29 Q C 1.240 177.233 176.000 -0.010 0.000 0.989 29 Q CA 1.552 57.377 55.803 0.037 0.000 0.872 29 Q CB -0.009 28.733 28.738 0.006 0.000 0.909 29 Q HN 0.598 nan 8.270 nan 0.000 0.420 30 E N 0.005 120.161 120.200 -0.074 0.000 2.209 30 E HA -0.179 4.168 4.350 -0.004 0.000 0.196 30 E C 1.651 178.103 176.600 -0.246 0.000 0.993 30 E CA 1.028 57.326 56.400 -0.170 0.000 0.819 30 E CB -0.188 29.373 29.700 -0.231 0.000 0.745 30 E HN 0.541 nan 8.360 nan 0.000 0.477 31 Y N 0.611 120.787 120.300 -0.207 0.000 2.165 31 Y HA -0.203 4.345 4.550 -0.004 0.000 0.286 31 Y C 2.391 177.969 175.900 -0.536 0.000 1.155 31 Y CA 1.165 58.995 58.100 -0.448 0.000 1.164 31 Y CB -0.204 37.864 38.460 -0.654 0.000 0.978 31 Y HN 0.023 nan 8.280 nan 0.000 0.513 32 I N -0.425 120.049 120.570 -0.161 0.000 2.163 32 I HA -0.300 3.867 4.170 -0.004 0.000 0.240 32 I C 2.287 178.369 176.117 -0.059 0.000 1.081 32 I CA 1.563 62.823 61.300 -0.066 0.000 1.353 32 I CB -0.509 37.520 38.000 0.049 0.000 1.054 32 I HN 0.222 nan 8.210 nan 0.000 0.407 33 N N 0.812 119.473 118.700 -0.065 0.000 2.094 33 N HA -0.237 4.501 4.740 -0.004 0.000 0.191 33 N C 1.888 177.357 175.510 -0.068 0.000 1.023 33 N CA 1.617 54.630 53.050 -0.061 0.000 0.857 33 N CB -0.032 38.416 38.487 -0.064 0.000 1.013 33 N HN 0.238 nan 8.380 nan 0.000 0.426 34 Q N -0.136 119.604 119.800 -0.099 0.000 2.079 34 Q HA 0.037 4.374 4.340 -0.004 0.000 0.200 34 Q C 2.105 178.072 176.000 -0.055 0.000 0.974 34 Q CA 1.396 57.145 55.803 -0.089 0.000 0.840 34 Q CB -0.684 27.978 28.738 -0.126 0.000 0.898 34 Q HN 0.534 nan 8.270 nan 0.000 0.430 35 A N 0.863 123.651 122.820 -0.053 0.000 1.898 35 A HA -0.124 4.193 4.320 -0.004 0.000 0.216 35 A C 2.197 179.789 177.584 0.013 0.000 1.181 35 A CA 0.956 52.995 52.037 0.003 0.000 0.620 35 A CB -0.609 18.419 19.000 0.047 0.000 0.819 35 A HN 0.285 nan 8.150 nan 0.000 0.442 36 I N -0.599 119.973 120.570 0.003 0.000 2.142 36 I HA -0.273 3.894 4.170 -0.004 0.000 0.240 36 I C 2.699 178.812 176.117 -0.008 0.000 1.078 36 I CA 1.224 62.525 61.300 0.001 0.000 1.343 36 I CB -0.367 37.626 38.000 -0.012 0.000 1.046 36 I HN 0.285 nan 8.210 nan 0.000 0.405 37 Q N 0.674 120.463 119.800 -0.019 0.000 2.096 37 Q HA -0.179 4.159 4.340 -0.004 0.000 0.204 37 Q C 2.304 178.296 176.000 -0.013 0.000 0.982 37 Q CA 1.950 57.741 55.803 -0.020 0.000 0.850 37 Q CB -0.720 28.001 28.738 -0.029 0.000 0.901 37 Q HN 0.578 nan 8.270 nan 0.000 0.422 38 A N -0.396 122.418 122.820 -0.010 0.000 2.216 38 A HA 0.225 4.542 4.320 -0.004 0.000 0.214 38 A C 1.475 179.061 177.584 0.004 0.000 1.160 38 A CA 1.166 53.202 52.037 -0.002 0.000 0.725 38 A CB -0.503 18.499 19.000 0.002 0.000 0.784 38 A HN 0.472 nan 8.150 nan 0.000 0.472 39 G N -1.316 107.487 108.800 0.006 0.000 2.147 39 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.244 39 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.244 39 G C 0.386 175.297 174.900 0.018 0.000 1.005 39 G CA 0.450 45.556 45.100 0.010 0.000 0.713 39 G HN 0.545 nan 8.290 nan 0.000 0.515 40 Q N -1.063 118.753 119.800 0.027 0.000 2.198 40 Q HA 0.542 4.879 4.340 -0.004 0.000 0.209 40 Q C 0.987 177.017 176.000 0.050 0.000 0.848 40 Q CA 0.692 56.517 55.803 0.037 0.000 0.974 40 Q CB 1.231 29.997 28.738 0.047 0.000 1.115 40 Q HN 1.245 nan 8.270 nan 0.000 0.494 41 A N 1.558 124.411 122.820 0.056 0.000 3.453 41 A HA 0.370 4.687 4.320 -0.004 0.000 0.262 41 A C -2.097 175.536 177.584 0.083 0.000 1.026 41 A CA -0.888 51.199 52.037 0.085 0.000 0.938 41 A CB 0.590 19.660 19.000 0.117 0.000 1.246 41 A HN -0.109 nan 8.150 nan 0.000 0.546 42 P HA -0.191 nan 4.420 nan 0.000 0.216 42 P C 1.369 178.741 177.300 0.120 0.000 1.150 42 P CA 0.999 64.147 63.100 0.079 0.000 0.837 42 P CB 0.009 31.753 31.700 0.073 0.000 0.786 43 F N 0.568 120.532 119.950 0.024 0.000 2.113 43 F HA -0.100 4.425 4.527 -0.002 0.000 0.297 43 F C 2.146 177.969 175.800 0.039 0.000 1.103 43 F CA 1.381 59.411 58.000 0.050 0.000 1.248 43 F CB -1.031 38.003 39.000 0.058 0.000 0.999 43 F HN -0.291 nan 8.300 nan 0.000 0.475 44 L N -0.197 121.022 121.223 -0.007 0.000 2.201 44 L HA -0.114 4.224 4.340 -0.004 0.000 0.212 44 L C 2.713 179.467 176.870 -0.194 0.000 1.105 44 L CA 0.883 55.628 54.840 -0.159 0.000 0.775 44 L CB -1.054 41.030 42.059 0.042 0.000 0.913 44 L HN 0.236 nan 8.230 nan 0.000 0.440 45 A N 0.693 123.454 122.820 -0.098 0.000 1.940 45 A HA -0.222 4.096 4.320 -0.004 0.000 0.219 45 A C 2.119 179.620 177.584 -0.140 0.000 1.176 45 A CA 2.007 53.991 52.037 -0.088 0.000 0.631 45 A CB -0.373 18.608 19.000 -0.031 0.000 0.814 45 A HN 0.642 nan 8.150 nan 0.000 0.446 46 E N -0.403 119.687 120.200 -0.184 0.000 2.498 46 E HA 0.156 4.504 4.350 -0.004 0.000 0.203 46 E C 1.617 177.968 176.600 -0.416 0.000 1.013 46 E CA 0.174 56.465 56.400 -0.183 0.000 0.927 46 E CB -0.398 29.283 29.700 -0.032 0.000 1.012 46 E HN 0.521 nan 8.360 nan 0.000 0.482 47 L N 2.048 122.858 121.223 -0.689 0.000 2.263 47 L HA -0.163 4.174 4.340 -0.004 0.000 0.216 47 L C 1.816 178.034 176.870 -1.086 0.000 1.111 47 L CA 1.961 56.045 54.840 -1.260 0.000 0.773 47 L CB -0.519 40.936 42.059 -1.007 0.000 0.906 47 L HN 0.138 nan 8.230 nan 0.000 0.439 48 T N -1.665 112.548 114.554 -0.569 0.000 2.929 48 T HA -0.081 4.267 4.350 -0.004 0.000 0.271 48 T C 1.785 176.298 174.700 -0.311 0.000 1.085 48 T CA 0.819 62.699 62.100 -0.366 0.000 1.125 48 T CB -0.890 67.851 68.868 -0.212 0.000 0.874 48 T HN 0.580 nan 8.240 nan 0.000 0.494 49 G N 1.592 110.201 108.800 -0.319 0.000 2.422 49 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.218 49 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.218 49 G C 1.098 176.009 174.900 0.018 0.000 1.146 49 G CA 0.873 45.925 45.100 -0.081 0.000 0.769 49 G HN 0.714 nan 8.290 nan 0.000 0.547 50 F N -0.851 119.070 119.950 -0.048 0.000 2.767 50 F HA 0.564 5.088 4.527 -0.004 0.000 0.323 50 F C 0.959 176.760 175.800 0.002 0.000 1.091 50 F CA -0.908 57.090 58.000 -0.005 0.000 1.192 50 F CB -0.077 38.943 39.000 0.033 0.000 1.056 50 F HN 0.141 nan 8.300 nan 0.000 0.571 51 G N 0.327 108.843 108.800 -0.473 0.000 2.705 51 G HA2 0.579 4.537 3.960 -0.004 0.000 0.299 51 G HA3 0.579 4.537 3.960 -0.004 0.000 0.299 51 G C -1.229 173.596 174.900 -0.125 0.000 1.315 51 G CA -0.772 44.180 45.100 -0.246 0.000 1.045 51 G HN 0.037 nan 8.290 nan 0.000 0.517 52 T N -0.148 114.402 114.554 -0.007 0.000 2.841 52 T HA 0.512 4.860 4.350 -0.004 0.000 0.285 52 T C -0.737 174.020 174.700 0.094 0.000 0.991 52 T CA -0.280 61.849 62.100 0.048 0.000 0.966 52 T CB 1.745 70.663 68.868 0.082 0.000 0.962 52 T HN 0.348 nan 8.240 nan 0.000 0.438 53 V N 5.020 124.946 119.914 0.021 0.000 2.409 53 V HA 0.621 4.738 4.120 -0.004 0.000 0.291 53 V C -0.381 175.730 176.094 0.029 0.000 1.020 53 V CA -0.663 61.639 62.300 0.004 0.000 0.848 53 V CB 1.091 32.883 31.823 -0.053 0.000 0.990 53 V HN 0.727 nan 8.190 nan 0.000 0.430 54 L N 3.118 124.371 121.223 0.050 0.000 2.277 54 L HA 0.797 5.135 4.340 -0.004 0.000 0.254 54 L C -0.187 176.692 176.870 0.015 0.000 1.044 54 L CA -0.585 54.280 54.840 0.042 0.000 0.842 54 L CB 2.668 44.776 42.059 0.082 0.000 1.422 54 L HN 0.479 nan 8.230 nan 0.000 0.422 55 T N -0.044 114.514 114.554 0.007 0.000 2.841 55 T HA 0.690 5.038 4.350 -0.004 0.000 0.285 55 T C -0.237 174.459 174.700 -0.007 0.000 0.991 55 T CA -0.571 61.528 62.100 -0.002 0.000 0.966 55 T CB 1.806 70.671 68.868 -0.006 0.000 0.962 55 T HN 0.813 nan 8.240 nan 0.000 0.438 56 G N 1.171 109.964 108.800 -0.012 0.000 2.818 56 G HA2 0.665 4.623 3.960 -0.004 0.000 0.286 56 G HA3 0.665 4.623 3.960 -0.004 0.000 0.286 56 G C -1.725 173.161 174.900 -0.023 0.000 1.364 56 G CA -0.665 44.418 45.100 -0.029 0.000 0.938 56 G HN 0.514 nan 8.290 nan 0.000 0.490 57 D N -0.276 120.102 120.400 -0.037 0.000 2.217 57 D HA 0.453 5.090 4.640 -0.004 0.000 0.243 57 D C 0.872 177.171 176.300 -0.001 0.000 1.054 57 D CA -0.209 53.786 54.000 -0.008 0.000 0.838 57 D CB 1.500 42.305 40.800 0.008 0.000 1.162 57 D HN 0.632 nan 8.370 nan 0.000 0.472 58 C N 0.410 119.729 119.300 0.032 0.000 2.590 58 C HA 0.669 5.127 4.460 -0.004 0.000 0.354 58 C C 0.673 175.725 174.990 0.102 0.000 1.622 58 C CA -0.751 58.312 59.018 0.076 0.000 2.050 58 C CB 0.006 27.796 27.740 0.084 0.000 1.960 58 C HN 0.321 nan 8.230 nan 0.000 0.550 59 V N 1.112 121.110 119.914 0.140 0.000 2.649 59 V HA 0.423 4.541 4.120 -0.004 0.000 0.292 59 V C 0.232 176.264 176.094 -0.103 0.000 1.055 59 V CA -0.065 62.296 62.300 0.101 0.000 1.023 59 V CB 1.288 33.202 31.823 0.152 0.000 0.992 59 V HN 0.751 nan 8.190 nan 0.000 0.480 60 V N 6.613 126.369 119.914 -0.263 0.000 2.459 60 V HA 0.382 4.500 4.120 -0.004 0.000 0.295 60 V C -2.183 173.494 176.094 -0.696 0.000 1.029 60 V CA -1.901 60.007 62.300 -0.653 0.000 0.874 60 V CB 2.079 33.193 31.823 -1.181 0.000 0.985 60 V HN 0.807 nan 8.190 nan 0.000 0.438 61 P HA 0.075 nan 4.420 nan 0.000 0.267 61 P C 0.140 176.870 177.300 -0.949 0.000 1.209 61 P CA -0.065 62.210 63.100 -1.375 0.000 0.763 61 P CB 0.594 30.903 31.700 -2.319 0.000 0.816 62 S N 3.224 118.465 115.700 -0.765 0.000 3.988 62 S HA 0.193 4.661 4.470 -0.004 0.000 0.180 62 S C -0.064 174.411 174.600 -0.209 0.000 1.242 62 S CA -0.299 57.701 58.200 -0.335 0.000 0.947 62 S CB -1.482 61.646 63.200 -0.119 0.000 1.519 62 S HN 0.172 nan 8.310 nan 0.000 0.439 63 F N 0.419 120.354 119.950 -0.025 0.000 2.541 63 F HA 0.486 5.011 4.527 -0.004 0.000 0.331 63 F C 1.842 177.725 175.800 0.139 0.000 1.057 63 F CA -1.841 56.175 58.000 0.026 0.000 0.975 63 F CB 0.453 39.448 39.000 -0.008 0.000 1.246 63 F HN 0.119 nan 8.300 nan 0.000 0.484 64 T N 0.107 114.924 114.554 0.439 0.000 2.622 64 T HA -0.189 4.158 4.350 -0.004 0.000 0.266 64 T C 1.740 176.605 174.700 0.274 0.000 1.047 64 T CA 2.023 64.361 62.100 0.396 0.000 1.159 64 T CB -0.416 68.691 68.868 0.397 0.000 0.863 64 T HN 0.524 nan 8.240 nan 0.000 0.422 65 N N 1.270 120.109 118.700 0.233 0.000 2.013 65 N HA -0.104 4.634 4.740 -0.004 0.000 0.195 65 N C -1.017 174.581 175.510 0.147 0.000 1.051 65 N CA 1.277 54.427 53.050 0.167 0.000 0.851 65 N CB -0.835 37.737 38.487 0.142 0.000 1.044 65 N HN 0.311 nan 8.380 nan 0.000 0.422 66 P HA -0.163 nan 4.420 nan 0.000 0.216 66 P C 0.656 178.054 177.300 0.163 0.000 1.154 66 P CA 1.425 64.644 63.100 0.199 0.000 0.865 66 P CB -0.057 31.746 31.700 0.173 0.000 0.789 67 N N -1.153 117.652 118.700 0.175 0.000 2.135 67 N HA -0.093 4.645 4.740 -0.004 0.000 0.186 67 N C 1.656 177.256 175.510 0.150 0.000 1.027 67 N CA 0.879 54.039 53.050 0.183 0.000 0.849 67 N CB -0.692 37.922 38.487 0.211 0.000 1.002 67 N HN 0.191 nan 8.380 nan 0.000 0.425 68 N N 1.194 119.977 118.700 0.138 0.000 2.120 68 N HA -0.087 4.650 4.740 -0.004 0.000 0.188 68 N C 1.745 177.248 175.510 -0.013 0.000 1.024 68 N CA 0.585 53.711 53.050 0.127 0.000 0.852 68 N CB -0.061 38.521 38.487 0.159 0.000 1.003 68 N HN 0.141 nan 8.380 nan 0.000 0.424 69 L N 1.253 122.406 121.223 -0.116 0.000 2.046 69 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 69 L C 2.356 178.967 176.870 -0.431 0.000 1.077 69 L CA 1.248 55.875 54.840 -0.355 0.000 0.747 69 L CB -1.363 40.348 42.059 -0.579 0.000 0.896 69 L HN 0.082 nan 8.230 nan 0.000 0.432 70 S N 0.034 115.569 115.700 -0.276 0.000 2.359 70 S HA -0.168 4.300 4.470 -0.004 0.000 0.224 70 S C 1.999 176.623 174.600 0.039 0.000 1.035 70 S CA 1.219 59.369 58.200 -0.083 0.000 1.018 70 S CB -0.176 63.066 63.200 0.070 0.000 0.876 70 S HN 0.286 nan 8.310 nan 0.000 0.448 71 I N 1.505 122.148 120.570 0.122 0.000 2.099 71 I HA -0.195 3.973 4.170 -0.004 0.000 0.239 71 I C 2.388 178.521 176.117 0.028 0.000 1.066 71 I CA 1.410 62.814 61.300 0.172 0.000 1.324 71 I CB -0.602 37.524 38.000 0.210 0.000 1.037 71 I HN 0.283 nan 8.210 nan 0.000 0.401 72 V N -1.498 118.325 119.914 -0.152 0.000 2.913 72 V HA -0.139 3.978 4.120 -0.004 0.000 0.260 72 V C 2.030 178.012 176.094 -0.188 0.000 1.098 72 V CA 2.043 64.186 62.300 -0.262 0.000 1.121 72 V CB -1.383 30.176 31.823 -0.440 0.000 0.714 72 V HN 0.650 nan 8.190 nan 0.000 0.487 73 T N -4.031 110.449 114.554 -0.125 0.000 3.014 73 T HA 0.420 4.767 4.350 -0.004 0.000 0.250 73 T C 1.770 176.465 174.700 -0.009 0.000 1.060 73 T CA 0.824 62.877 62.100 -0.079 0.000 1.040 73 T CB 0.344 69.188 68.868 -0.039 0.000 0.971 73 T HN 1.567 nan 8.240 nan 0.000 0.497 74 G N 1.276 110.106 108.800 0.051 0.000 2.155 74 G HA2 0.065 4.022 3.960 -0.004 0.000 0.257 74 G HA3 0.065 4.022 3.960 -0.004 0.000 0.257 74 G C 0.212 175.168 174.900 0.093 0.000 0.983 74 G CA 0.045 45.278 45.100 0.222 0.000 0.676 74 G HN 1.261 nan 8.290 nan 0.000 0.528 75 A N -0.718 121.982 122.820 -0.199 0.000 2.483 75 A HA 1.030 5.347 4.320 -0.004 0.000 0.286 75 A C -2.834 174.337 177.584 -0.689 0.000 1.207 75 A CA -1.302 50.500 52.037 -0.391 0.000 0.764 75 A CB 1.942 20.882 19.000 -0.099 0.000 1.341 75 A HN 0.102 nan 8.150 nan 0.000 0.428 76 P HA 0.410 nan 4.420 nan 0.000 0.283 76 P C -2.300 174.710 177.300 -0.484 0.000 1.278 76 P CA -1.633 61.222 63.100 -0.409 0.000 0.834 76 P CB 0.322 31.894 31.700 -0.214 0.000 1.150 77 P HA -0.133 nan 4.420 nan 0.000 0.222 77 P C 1.397 178.416 177.300 -0.469 0.000 1.147 77 P CA 1.574 64.200 63.100 -0.791 0.000 0.790 77 P CB -0.473 31.063 31.700 -0.272 0.000 0.780 78 S N -2.022 113.517 115.700 -0.267 0.000 2.474 78 S HA -0.059 4.408 4.470 -0.004 0.000 0.235 78 S C 1.733 176.235 174.600 -0.163 0.000 0.997 78 S CA 0.933 59.037 58.200 -0.160 0.000 0.949 78 S CB -1.302 61.846 63.200 -0.087 0.000 0.766 78 S HN -0.011 nan 8.310 nan 0.000 0.517 79 V N 2.224 121.999 119.914 -0.232 0.000 2.599 79 V HA 0.038 4.156 4.120 -0.004 0.000 0.237 79 V C 2.394 178.424 176.094 -0.106 0.000 1.081 79 V CA 1.365 63.583 62.300 -0.136 0.000 1.107 79 V CB -0.740 31.029 31.823 -0.090 0.000 0.808 79 V HN 0.778 nan 8.190 nan 0.000 0.486 80 H N 0.442 119.487 119.070 -0.041 0.000 2.502 80 H HA 0.272 4.826 4.556 -0.004 0.000 0.283 80 H C 1.603 176.933 175.328 0.005 0.000 1.015 80 H CA 1.008 57.046 56.048 -0.017 0.000 1.298 80 H CB -0.437 29.311 29.762 -0.025 0.000 1.411 80 H HN 0.445 nan 8.280 nan 0.000 0.556 81 G N 0.562 109.232 108.800 -0.215 0.000 2.179 81 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.260 81 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.260 81 G C 0.016 174.944 174.900 0.046 0.000 0.977 81 G CA 0.281 45.337 45.100 -0.072 0.000 0.641 81 G HN 0.384 nan 8.290 nan 0.000 0.533 82 I N 1.970 122.683 120.570 0.238 0.000 2.310 82 I HA 0.269 4.436 4.170 -0.004 0.000 0.287 82 I C 1.560 177.821 176.117 0.240 0.000 1.073 82 I CA -0.204 61.262 61.300 0.278 0.000 1.216 82 I CB 0.212 38.398 38.000 0.311 0.000 1.415 82 I HN 0.423 nan 8.210 nan 0.000 0.480 83 C N 2.329 121.703 119.300 0.122 0.000 3.104 83 C HA 0.758 5.216 4.460 -0.004 0.000 0.284 83 C C 0.837 175.892 174.990 0.109 0.000 1.326 83 C CA -0.229 58.841 59.018 0.087 0.000 1.725 83 C CB -0.507 27.258 27.740 0.042 0.000 2.156 83 C HN 0.793 nan 8.230 nan 0.000 0.638 84 G N 0.727 109.602 108.800 0.125 0.000 2.321 84 G HA2 0.271 4.228 3.960 -0.004 0.000 0.296 84 G HA3 0.271 4.228 3.960 -0.004 0.000 0.296 84 G C -0.684 174.244 174.900 0.047 0.000 1.287 84 G CA -0.347 44.806 45.100 0.088 0.000 0.846 84 G HN -0.079 nan 8.290 nan 0.000 0.508 85 N N -0.736 117.939 118.700 -0.042 0.000 2.422 85 N HA 0.299 5.037 4.740 -0.004 0.000 0.181 85 N C 0.007 175.706 175.510 0.314 0.000 1.080 85 N CA 1.114 54.250 53.050 0.143 0.000 0.893 85 N CB -0.177 38.453 38.487 0.238 0.000 0.973 85 N HN 0.566 nan 8.380 nan 0.000 0.456 86 F N -2.257 117.722 119.950 0.049 0.000 2.842 86 F HA 0.523 5.047 4.527 -0.004 0.000 0.319 86 F C -1.160 174.757 175.800 0.195 0.000 1.159 86 F CA -1.911 56.099 58.000 0.016 0.000 0.902 86 F CB 0.562 39.500 39.000 -0.104 0.000 1.311 86 F HN -0.148 nan 8.300 nan 0.000 0.453 87 F N 0.026 120.089 119.950 0.188 0.000 3.168 87 F HA 0.789 5.314 4.527 -0.004 0.000 0.330 87 F C -2.158 173.826 175.800 0.307 0.000 1.220 87 F CA -1.995 56.131 58.000 0.210 0.000 0.960 87 F CB 1.786 40.893 39.000 0.178 0.000 1.501 87 F HN 0.679 nan 8.300 nan 0.000 0.521 88 F N 1.455 121.544 119.950 0.231 0.000 2.539 88 F HA 0.470 4.995 4.527 -0.004 0.000 0.318 88 F C -0.928 174.877 175.800 0.007 0.000 1.135 88 F CA -0.422 57.484 58.000 -0.156 0.000 0.915 88 F CB 0.915 39.528 39.000 -0.646 0.000 1.176 88 F HN 0.790 nan 8.300 nan 0.000 0.440 95 E N 2.636 122.822 120.200 -0.023 0.000 2.325 95 E HA 0.198 4.546 4.350 -0.004 0.000 0.295 95 E C 0.037 176.510 176.600 -0.213 0.000 1.461 95 E CA -0.222 56.073 56.400 -0.175 0.000 1.698 95 E CB 0.306 29.819 29.700 -0.312 0.000 1.496 95 E HN 0.163 nan 8.360 nan 0.000 0.474 96 V N 1.820 121.556 119.914 -0.297 0.000 3.061 96 V HA -0.095 4.023 4.120 -0.004 0.000 0.306 96 V C 0.318 176.199 176.094 -0.355 0.000 1.118 96 V CA 0.314 62.395 62.300 -0.364 0.000 1.231 96 V CB 0.348 31.798 31.823 -0.621 0.000 0.956 96 V HN 0.352 nan 8.190 nan 0.000 0.499 97 L N 4.620 125.681 121.223 -0.270 0.000 2.341 97 L HA 0.521 4.858 4.340 -0.004 0.000 0.278 97 L C 0.051 176.661 176.870 -0.434 0.000 1.005 97 L CA -0.114 54.611 54.840 -0.192 0.000 0.818 97 L CB 1.819 43.817 42.059 -0.102 0.000 1.259 97 L HN 0.582 nan 8.230 nan 0.000 0.418 98 M N 4.289 123.668 119.600 -0.369 0.000 2.664 98 M HA 0.315 4.793 4.480 -0.004 0.000 0.332 98 M C 0.324 176.608 176.300 -0.028 0.000 1.354 98 M CA 0.179 55.183 55.300 -0.493 0.000 1.399 98 M CB -0.404 32.097 32.600 -0.165 0.000 1.224 98 M HN 0.646 nan 8.290 nan 0.000 0.479 99 N N -0.619 118.135 118.700 0.090 0.000 2.143 99 N HA 0.145 4.882 4.740 -0.004 0.000 0.222 99 N C -0.830 174.793 175.510 0.188 0.000 1.264 99 N CA -0.352 52.776 53.050 0.132 0.000 0.897 99 N CB 0.804 39.344 38.487 0.089 0.000 1.092 99 N HN 0.400 nan 8.380 nan 0.000 0.516 100 D N 0.116 120.721 120.400 0.342 0.000 2.457 100 D HA 0.506 5.143 4.640 -0.004 0.000 0.240 100 D C 0.426 176.822 176.300 0.159 0.000 1.041 100 D CA -0.577 53.559 54.000 0.227 0.000 0.861 100 D CB 2.123 43.026 40.800 0.171 0.000 1.394 100 D HN 0.123 nan 8.370 nan 0.000 0.473 101 A N 2.653 125.449 122.820 -0.039 0.000 2.178 101 A HA -0.158 4.159 4.320 -0.004 0.000 0.218 101 A C 1.846 179.218 177.584 -0.352 0.000 1.157 101 A CA 1.123 53.006 52.037 -0.257 0.000 0.689 101 A CB -0.428 18.264 19.000 -0.515 0.000 0.787 101 A HN 0.556 nan 8.150 nan 0.000 0.465 102 K N -0.992 119.235 120.400 -0.289 0.000 2.103 102 K HA -0.206 4.112 4.320 -0.004 0.000 0.207 102 K C 1.238 177.575 176.600 -0.438 0.000 1.048 102 K CA 1.874 57.918 56.287 -0.406 0.000 0.930 102 K CB -0.288 31.886 32.500 -0.542 0.000 0.716 102 K HN 0.650 nan 8.250 nan 0.000 0.444 103 Y N 0.630 120.926 120.300 -0.007 0.000 2.544 103 Y HA 0.083 4.630 4.550 -0.004 0.000 0.286 103 Y C 0.832 176.749 175.900 0.028 0.000 1.141 103 Y CA -0.172 57.957 58.100 0.048 0.000 1.299 103 Y CB 0.119 38.654 38.460 0.125 0.000 1.030 103 Y HN -0.059 nan 8.280 nan 0.000 0.543 104 L N 1.720 122.981 121.223 0.064 0.000 2.462 104 L HA 0.037 4.375 4.340 -0.004 0.000 0.272 104 L C 0.906 177.810 176.870 0.057 0.000 1.166 104 L CA 0.555 55.431 54.840 0.060 0.000 0.880 104 L CB 0.768 42.816 42.059 -0.018 0.000 1.142 104 L HN 0.255 nan 8.230 nan 0.000 0.473 105 R N 2.709 123.264 120.500 0.092 0.000 2.437 105 R HA 0.379 4.717 4.340 -0.004 0.000 0.257 105 R C -0.262 176.081 176.300 0.071 0.000 0.927 105 R CA -0.106 56.034 56.100 0.065 0.000 1.078 105 R CB 0.867 31.192 30.300 0.041 0.000 1.161 105 R HN 0.654 nan 8.270 nan 0.000 0.529 106 A N 1.401 124.281 122.820 0.100 0.000 2.566 106 A HA 0.665 4.983 4.320 -0.004 0.000 0.292 106 A C -2.747 174.893 177.584 0.092 0.000 1.112 106 A CA -1.570 50.519 52.037 0.085 0.000 0.707 106 A CB 1.508 20.558 19.000 0.083 0.000 1.302 106 A HN -0.149 nan 8.150 nan 0.000 0.409 107 P HA 0.463 nan 4.420 nan 0.000 0.282 107 P C -0.180 177.110 177.300 -0.017 0.000 1.259 107 P CA -0.063 63.050 63.100 0.021 0.000 0.826 107 P CB 1.042 32.736 31.700 -0.010 0.000 1.064 108 T N -2.009 112.510 114.554 -0.058 0.000 2.918 108 T HA 0.388 4.736 4.350 -0.004 0.000 0.283 108 T C 1.470 176.070 174.700 -0.166 0.000 1.001 108 T CA -0.694 61.339 62.100 -0.113 0.000 1.041 108 T CB 0.311 69.100 68.868 -0.132 0.000 1.028 108 T HN 0.198 nan 8.240 nan 0.000 0.511 109 I N 0.635 121.057 120.570 -0.245 0.000 2.676 109 I HA -0.072 4.096 4.170 -0.004 0.000 0.259 109 I C 1.872 177.773 176.117 -0.360 0.000 1.194 109 I CA 0.488 61.575 61.300 -0.355 0.000 1.473 109 I CB -0.457 37.203 38.000 -0.568 0.000 1.096 109 I HN 0.471 nan 8.210 nan 0.000 0.443 110 L N 0.984 122.016 121.223 -0.317 0.000 1.989 110 L HA -0.192 4.146 4.340 -0.004 0.000 0.211 110 L C 2.726 179.487 176.870 -0.182 0.000 1.071 110 L CA 2.272 56.952 54.840 -0.266 0.000 0.749 110 L CB -1.327 40.625 42.059 -0.179 0.000 0.890 110 L HN 0.237 nan 8.230 nan 0.000 0.431 111 A N -1.228 121.502 122.820 -0.150 0.000 1.969 111 A HA -0.141 4.176 4.320 -0.004 0.000 0.218 111 A C 2.142 179.660 177.584 -0.111 0.000 1.169 111 A CA 1.246 53.210 52.037 -0.122 0.000 0.635 111 A CB -0.317 18.602 19.000 -0.137 0.000 0.810 111 A HN 0.434 nan 8.150 nan 0.000 0.445 112 E N -0.323 119.802 120.200 -0.126 0.000 2.072 112 E HA -0.107 4.240 4.350 -0.004 0.000 0.190 112 E C 2.021 178.563 176.600 -0.097 0.000 0.982 112 E CA 1.058 57.398 56.400 -0.100 0.000 0.803 112 E CB -0.452 29.192 29.700 -0.093 0.000 0.755 112 E HN 0.717 nan 8.360 nan 0.000 0.453 113 M N 0.615 120.128 119.600 -0.145 0.000 2.117 113 M HA -0.140 4.337 4.480 -0.004 0.000 0.262 113 M C 2.402 178.661 176.300 -0.068 0.000 1.065 113 M CA 1.663 56.888 55.300 -0.124 0.000 1.114 113 M CB -0.324 32.151 32.600 -0.209 0.000 1.361 113 M HN 0.076 nan 8.290 nan 0.000 0.408 114 A N 0.539 123.318 122.820 -0.068 0.000 1.877 114 A HA -0.192 4.126 4.320 -0.004 0.000 0.216 114 A C 2.090 179.656 177.584 -0.029 0.000 1.186 114 A CA 1.777 53.793 52.037 -0.035 0.000 0.620 114 A CB -0.581 18.400 19.000 -0.032 0.000 0.822 114 A HN 0.435 nan 8.150 nan 0.000 0.443 115 K N -0.367 120.009 120.400 -0.040 0.000 2.147 115 K HA -0.049 4.269 4.320 -0.004 0.000 0.205 115 K C 1.856 178.444 176.600 -0.020 0.000 1.049 115 K CA 1.017 57.285 56.287 -0.031 0.000 0.936 115 K CB -0.277 32.200 32.500 -0.038 0.000 0.722 115 K HN 0.444 nan 8.250 nan 0.000 0.446 116 A N 0.341 123.148 122.820 -0.021 0.000 2.235 116 A HA 0.164 4.481 4.320 -0.004 0.000 0.208 116 A C 1.357 178.939 177.584 -0.002 0.000 1.172 116 A CA 0.918 52.949 52.037 -0.010 0.000 0.786 116 A CB -0.320 18.675 19.000 -0.008 0.000 0.804 116 A HN 0.439 nan 8.150 nan 0.000 0.479 117 G N -1.767 107.032 108.800 -0.003 0.000 2.176 117 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.232 117 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.232 117 G C 0.125 175.033 174.900 0.013 0.000 0.986 117 G CA 0.137 45.240 45.100 0.005 0.000 0.643 117 G HN 0.542 nan 8.290 nan 0.000 0.522 118 Q N -0.542 119.266 119.800 0.012 0.000 2.354 118 Q HA 0.524 4.862 4.340 -0.004 0.000 0.244 118 Q C -0.151 175.871 176.000 0.037 0.000 0.969 118 Q CA -0.536 55.285 55.803 0.029 0.000 0.885 118 Q CB 1.765 30.521 28.738 0.031 0.000 1.241 118 Q HN 0.380 nan 8.270 nan 0.000 0.461 119 L N 2.777 124.033 121.223 0.055 0.000 2.282 119 L HA 0.244 4.582 4.340 -0.004 0.000 0.287 119 L C -1.128 175.798 176.870 0.093 0.000 1.075 119 L CA -0.139 54.738 54.840 0.062 0.000 0.839 119 L CB 0.684 42.776 42.059 0.056 0.000 1.219 119 L HN 0.254 nan 8.230 nan 0.000 0.434 120 V N 4.653 124.622 119.914 0.092 0.000 2.472 120 V HA 0.861 4.979 4.120 -0.004 0.000 0.290 120 V C 0.385 176.559 176.094 0.133 0.000 1.037 120 V CA -0.256 62.125 62.300 0.136 0.000 0.908 120 V CB 1.147 33.020 31.823 0.083 0.000 0.985 120 V HN 0.912 nan 8.190 nan 0.000 0.454 121 A N 4.136 127.053 122.820 0.163 0.000 2.386 121 A HA 0.909 5.226 4.320 -0.004 0.000 0.311 121 A C -1.161 176.504 177.584 0.135 0.000 1.068 121 A CA -0.575 51.543 52.037 0.134 0.000 0.743 121 A CB 1.994 21.057 19.000 0.105 0.000 1.258 121 A HN 0.660 nan 8.150 nan 0.000 0.429 122 V N 2.061 122.032 119.914 0.095 0.000 2.577 122 V HA 0.581 4.698 4.120 -0.004 0.000 0.303 122 V C -0.817 175.205 176.094 -0.121 0.000 1.042 122 V CA -0.470 61.876 62.300 0.075 0.000 0.872 122 V CB 1.742 33.638 31.823 0.122 0.000 0.998 122 V HN 0.744 nan 8.190 nan 0.000 0.423 123 V N 3.673 123.465 119.914 -0.202 0.000 2.577 123 V HA 0.800 4.918 4.120 -0.004 0.000 0.303 123 V C -0.039 175.876 176.094 -0.298 0.000 1.042 123 V CA -0.400 61.632 62.300 -0.447 0.000 0.872 123 V CB 2.178 33.652 31.823 -0.581 0.000 0.998 123 V HN 1.021 nan 8.190 nan 0.000 0.423 124 T N 1.011 115.407 114.554 -0.262 0.000 2.906 124 T HA 0.757 5.105 4.350 -0.004 0.000 0.295 124 T C 0.772 175.383 174.700 -0.147 0.000 1.075 124 T CA 0.066 62.072 62.100 -0.157 0.000 1.005 124 T CB 2.275 71.116 68.868 -0.046 0.000 1.136 124 T HN 0.735 nan 8.240 nan 0.000 0.498 125 A N 1.327 124.079 122.820 -0.113 0.000 1.872 125 A HA 0.211 4.528 4.320 -0.004 0.000 0.214 125 A C 1.086 178.623 177.584 -0.078 0.000 1.187 125 A CA 0.751 52.734 52.037 -0.091 0.000 0.614 125 A CB -0.382 18.583 19.000 -0.059 0.000 0.826 125 A HN 0.749 nan 8.150 nan 0.000 0.442 126 K N 0.092 120.467 120.400 -0.041 0.000 2.172 126 K HA 0.180 4.498 4.320 -0.004 0.000 0.276 126 K C -0.212 176.375 176.600 -0.021 0.000 1.013 126 K CA -0.083 56.183 56.287 -0.036 0.000 0.913 126 K CB 1.420 33.918 32.500 -0.003 0.000 1.055 126 K HN 0.224 nan 8.250 nan 0.000 0.461 127 D N 2.381 122.764 120.400 -0.029 0.000 2.178 127 D HA -0.120 4.517 4.640 -0.004 0.000 0.202 127 D C 1.515 177.831 176.300 0.027 0.000 0.974 127 D CA 1.509 55.509 54.000 -0.000 0.000 0.841 127 D CB 0.396 41.193 40.800 -0.005 0.000 0.953 127 D HN 0.411 nan 8.370 nan 0.000 0.478 128 K N -0.579 119.836 120.400 0.025 0.000 2.063 128 K HA -0.144 4.173 4.320 -0.004 0.000 0.208 128 K C 1.950 178.587 176.600 0.062 0.000 1.048 128 K CA 0.731 57.044 56.287 0.044 0.000 0.928 128 K CB -0.190 32.335 32.500 0.042 0.000 0.713 128 K HN 0.111 nan 8.250 nan 0.000 0.442 129 L N 1.535 122.797 121.223 0.064 0.000 1.989 129 L HA -0.198 4.140 4.340 -0.004 0.000 0.211 129 L C 2.257 179.173 176.870 0.077 0.000 1.071 129 L CA 1.690 56.577 54.840 0.079 0.000 0.749 129 L CB -0.624 41.487 42.059 0.087 0.000 0.890 129 L HN 0.135 nan 8.230 nan 0.000 0.431 130 R N -0.126 120.414 120.500 0.067 0.000 2.178 130 R HA -0.254 4.084 4.340 -0.004 0.000 0.257 130 R C 2.006 178.358 176.300 0.088 0.000 1.163 130 R CA 2.015 58.159 56.100 0.073 0.000 0.981 130 R CB -0.742 29.598 30.300 0.066 0.000 0.878 130 R HN 0.544 nan 8.270 nan 0.000 0.454 131 N N 0.591 119.342 118.700 0.085 0.000 2.058 131 N HA -0.137 4.600 4.740 -0.004 0.000 0.191 131 N C 2.022 177.588 175.510 0.092 0.000 1.037 131 N CA 1.252 54.355 53.050 0.089 0.000 0.848 131 N CB -0.454 38.081 38.487 0.080 0.000 1.021 131 N HN 0.211 nan 8.380 nan 0.000 0.422 132 L N 0.935 122.209 121.223 0.084 0.000 2.012 132 L HA -0.128 4.210 4.340 -0.004 0.000 0.210 132 L C 2.299 179.218 176.870 0.082 0.000 1.073 132 L CA 0.914 55.802 54.840 0.080 0.000 0.748 132 L CB -0.445 41.658 42.059 0.073 0.000 0.891 132 L HN 0.150 nan 8.230 nan 0.000 0.431 133 L N -0.738 120.523 121.223 0.063 0.000 2.083 133 L HA -0.131 4.207 4.340 -0.004 0.000 0.209 133 L C 2.279 179.174 176.870 0.043 0.000 1.083 133 L CA 1.235 56.093 54.840 0.030 0.000 0.752 133 L CB -1.060 41.019 42.059 0.035 0.000 0.899 133 L HN 0.359 nan 8.230 nan 0.000 0.433 134 G N -2.195 106.651 108.800 0.077 0.000 3.026 134 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.208 134 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.208 134 G C 0.321 175.269 174.900 0.080 0.000 1.169 134 G CA -0.278 44.865 45.100 0.072 0.000 0.788 134 G HN 0.273 nan 8.290 nan 0.000 0.533 135 H N 0.912 119.984 119.070 0.004 0.000 3.157 135 H HA 0.054 4.607 4.556 -0.004 0.000 0.299 135 H C 1.222 176.545 175.328 -0.009 0.000 0.961 135 H CA 0.519 56.568 56.048 0.001 0.000 1.428 135 H CB -0.003 29.760 29.762 0.002 0.000 1.459 135 H HN 0.483 nan 8.280 nan 0.000 0.566 136 Q N 0.637 120.151 119.800 -0.477 0.000 2.452 136 Q HA -0.268 4.069 4.340 -0.004 0.000 0.248 136 Q C -0.417 175.476 176.000 -0.178 0.000 0.874 136 Q CA 0.670 56.250 55.803 -0.371 0.000 1.208 136 Q CB -1.506 26.939 28.738 -0.489 0.000 1.569 136 Q HN 0.428 nan 8.270 nan 0.000 0.579 137 L N 1.079 122.239 121.223 -0.105 0.000 2.290 137 L HA 0.336 4.674 4.340 -0.004 0.000 0.284 137 L C -0.242 176.613 176.870 -0.025 0.000 1.078 137 L CA 0.333 55.140 54.840 -0.055 0.000 0.815 137 L CB 0.996 43.042 42.059 -0.022 0.000 1.162 137 L HN -0.042 nan 8.230 nan 0.000 0.435 138 K N 4.372 124.758 120.400 -0.023 0.000 2.354 138 K HA 0.717 5.034 4.320 -0.004 0.000 0.257 138 K C -0.077 176.531 176.600 0.014 0.000 1.062 138 K CA 0.173 56.456 56.287 -0.006 0.000 0.971 138 K CB 0.892 33.383 32.500 -0.014 0.000 1.305 138 K HN 0.926 nan 8.250 nan 0.000 0.449 139 G N 2.147 110.968 108.800 0.035 0.000 2.539 139 G HA2 0.197 4.154 3.960 -0.004 0.000 0.138 139 G HA3 0.197 4.154 3.960 -0.004 0.000 0.138 139 G C -1.379 173.576 174.900 0.092 0.000 1.148 139 G CA -0.826 44.309 45.100 0.058 0.000 1.057 139 G HN 0.310 nan 8.290 nan 0.000 0.511 140 I N 0.719 121.364 120.570 0.125 0.000 2.336 140 I HA 0.562 4.730 4.170 -0.004 0.000 0.292 140 I C -0.602 175.655 176.117 0.233 0.000 0.991 140 I CA -0.547 60.870 61.300 0.195 0.000 1.227 140 I CB 1.506 39.632 38.000 0.211 0.000 1.366 140 I HN 0.472 nan 8.210 nan 0.000 0.466 141 C N 8.628 128.125 119.300 0.328 0.000 2.833 141 C HA 0.692 5.149 4.460 -0.004 0.000 0.383 141 C C -0.837 174.417 174.990 0.440 0.000 1.058 141 C CA -0.556 58.631 59.018 0.281 0.000 1.259 141 C CB -0.139 27.708 27.740 0.178 0.000 1.726 141 C HN 0.767 nan 8.230 nan 0.000 0.484 142 F N 3.401 123.413 119.950 0.103 0.000 2.779 142 F HA 0.874 5.399 4.527 -0.004 0.000 0.316 142 F C -0.559 175.248 175.800 0.012 0.000 1.164 142 F CA -0.363 57.664 58.000 0.045 0.000 0.924 142 F CB 0.901 39.855 39.000 -0.078 0.000 1.348 142 F HN 0.521 nan 8.300 nan 0.000 0.467 143 S N 0.381 116.124 115.700 0.072 0.000 2.607 143 S HA 0.773 5.240 4.470 -0.004 0.000 0.303 143 S C 0.358 174.965 174.600 0.011 0.000 1.086 143 S CA -0.279 57.887 58.200 -0.056 0.000 0.995 143 S CB 1.489 64.669 63.200 -0.034 0.000 1.084 143 S HN 1.419 nan 8.310 nan 0.000 0.507 144 A N 0.707 123.479 122.820 -0.081 0.000 1.929 144 A HA 0.000 4.318 4.320 -0.004 0.000 0.216 144 A C 1.984 179.367 177.584 -0.336 0.000 1.176 144 A CA 1.480 53.388 52.037 -0.215 0.000 0.628 144 A CB -1.161 17.757 19.000 -0.136 0.000 0.816 144 A HN 1.045 nan 8.150 nan 0.000 0.444 145 E N 0.437 120.514 120.200 -0.206 0.000 2.130 145 E HA -0.208 4.139 4.350 -0.004 0.000 0.196 145 E C 0.633 177.126 176.600 -0.179 0.000 0.998 145 E CA 1.508 57.790 56.400 -0.197 0.000 0.806 145 E CB -0.053 29.557 29.700 -0.151 0.000 0.738 145 E HN 0.533 nan 8.360 nan 0.000 0.459 146 K N -0.683 119.636 120.400 -0.135 0.000 2.896 146 K HA 0.325 4.643 4.320 -0.004 0.000 0.210 146 K C 0.774 177.294 176.600 -0.132 0.000 1.116 146 K CA 0.331 56.549 56.287 -0.115 0.000 1.050 146 K CB 1.412 33.874 32.500 -0.063 0.000 0.812 146 K HN 0.090 nan 8.250 nan 0.000 0.462 147 A N 2.428 125.142 122.820 -0.175 0.000 1.948 147 A HA -0.251 4.067 4.320 -0.004 0.000 0.220 147 A C 1.904 179.405 177.584 -0.140 0.000 1.177 147 A CA 2.228 54.179 52.037 -0.142 0.000 0.636 147 A CB -0.380 18.437 19.000 -0.305 0.000 0.815 147 A HN 0.538 nan 8.150 nan 0.000 0.449 148 D N 0.378 120.697 120.400 -0.135 0.000 2.228 148 D HA -0.232 4.405 4.640 -0.004 0.000 0.203 148 D C 1.378 177.632 176.300 -0.078 0.000 0.988 148 D CA 1.509 55.454 54.000 -0.091 0.000 0.864 148 D CB -0.612 40.140 40.800 -0.080 0.000 0.928 148 D HN 0.752 nan 8.370 nan 0.000 0.469 149 Q N 0.788 120.532 119.800 -0.094 0.000 2.186 149 Q HA 0.230 4.567 4.340 -0.004 0.000 0.241 149 Q C 0.332 176.296 176.000 -0.059 0.000 0.849 149 Q CA -0.440 55.332 55.803 -0.052 0.000 1.053 149 Q CB 0.312 29.049 28.738 -0.001 0.000 1.146 149 Q HN 0.224 nan 8.270 nan 0.000 0.475 150 V N 0.460 120.250 119.914 -0.207 0.000 2.686 150 V HA 0.467 4.585 4.120 -0.004 0.000 0.295 150 V C -0.485 175.657 176.094 0.080 0.000 1.055 150 V CA -0.551 61.583 62.300 -0.276 0.000 1.050 150 V CB 0.589 32.078 31.823 -0.555 0.000 0.984 150 V HN 0.532 nan 8.190 nan 0.000 0.482 151 N N 2.358 121.297 118.700 0.399 0.000 2.284 151 N HA 0.503 5.240 4.740 -0.004 0.000 0.289 151 N C 0.192 175.767 175.510 0.108 0.000 1.179 151 N CA -0.976 52.166 53.050 0.153 0.000 0.774 151 N CB 2.064 40.600 38.487 0.081 0.000 1.548 151 N HN 0.490 nan 8.380 nan 0.000 0.473 152 L N -0.003 121.241 121.223 0.035 0.000 2.013 152 L HA -0.263 4.074 4.340 -0.004 0.000 0.212 152 L C 2.423 179.292 176.870 -0.002 0.000 1.073 152 L CA 2.252 57.102 54.840 0.016 0.000 0.753 152 L CB -0.365 41.697 42.059 0.005 0.000 0.890 152 L HN 0.874 nan 8.230 nan 0.000 0.432 153 E N -0.558 119.628 120.200 -0.023 0.000 2.072 153 E HA -0.281 4.066 4.350 -0.004 0.000 0.191 153 E C 1.955 178.499 176.600 -0.094 0.000 0.985 153 E CA 1.379 57.753 56.400 -0.044 0.000 0.801 153 E CB -0.208 29.469 29.700 -0.039 0.000 0.750 153 E HN 0.454 nan 8.360 nan 0.000 0.452 154 E N -0.062 120.024 120.200 -0.190 0.000 2.033 154 E HA -0.110 4.237 4.350 -0.004 0.000 0.189 154 E C 1.258 177.581 176.600 -0.462 0.000 0.979 154 E CA 1.421 57.575 56.400 -0.411 0.000 0.802 154 E CB 0.132 29.386 29.700 -0.744 0.000 0.763 154 E HN 0.538 nan 8.360 nan 0.000 0.449 155 H N -2.283 116.805 119.070 0.031 0.000 2.652 155 H HA 0.391 4.944 4.556 -0.004 0.000 0.274 155 H C 0.988 176.352 175.328 0.060 0.000 1.021 155 H CA 0.324 56.410 56.048 0.063 0.000 1.187 155 H CB 1.415 31.205 29.762 0.045 0.000 1.505 155 H HN 0.305 nan 8.280 nan 0.000 0.530 156 G N 0.587 109.448 108.800 0.102 0.000 2.162 156 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 156 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 156 G C 0.056 174.988 174.900 0.054 0.000 0.976 156 G CA 0.593 45.740 45.100 0.077 0.000 0.655 156 G HN 0.454 nan 8.290 nan 0.000 0.533 157 V N -0.308 119.620 119.914 0.023 0.000 3.232 157 V HA 0.870 4.987 4.120 -0.004 0.000 0.303 157 V C -1.175 174.866 176.094 -0.087 0.000 1.311 157 V CA 0.140 62.405 62.300 -0.059 0.000 1.061 157 V CB 2.168 33.906 31.823 -0.142 0.000 1.085 157 V HN 1.031 nan 8.190 nan 0.000 0.447 158 E N 1.529 121.668 120.200 -0.103 0.000 2.375 158 E HA 0.461 4.809 4.350 -0.004 0.000 0.280 158 E C -0.529 176.020 176.600 -0.085 0.000 0.972 158 E CA -0.524 55.824 56.400 -0.085 0.000 0.782 158 E CB 1.520 31.199 29.700 -0.035 0.000 1.229 158 E HN 0.706 nan 8.360 nan 0.000 0.439 159 N N 0.769 119.424 118.700 -0.074 0.000 2.740 159 N HA -0.225 4.513 4.740 -0.004 0.000 0.248 159 N C 0.223 175.707 175.510 -0.043 0.000 1.062 159 N CA 0.683 53.706 53.050 -0.046 0.000 0.704 159 N CB -0.871 37.601 38.487 -0.026 0.000 0.968 159 N HN 0.645 nan 8.380 nan 0.000 0.547 160 I N -0.282 120.243 120.570 -0.075 0.000 2.439 160 I HA -0.130 4.038 4.170 -0.004 0.000 0.251 160 I C 1.689 177.850 176.117 0.073 0.000 1.139 160 I CA 0.962 62.240 61.300 -0.037 0.000 1.438 160 I CB 0.064 37.986 38.000 -0.130 0.000 1.085 160 I HN 0.339 nan 8.210 nan 0.000 0.427 161 L N 0.650 121.951 121.223 0.130 0.000 2.012 161 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 161 L C 2.671 179.600 176.870 0.100 0.000 1.073 161 L CA 2.315 57.271 54.840 0.193 0.000 0.748 161 L CB -2.032 40.095 42.059 0.112 0.000 0.891 161 L HN 0.374 nan 8.230 nan 0.000 0.431 162 A N -0.855 121.994 122.820 0.048 0.000 1.930 162 A HA -0.197 4.120 4.320 -0.004 0.000 0.217 162 A C 2.450 180.042 177.584 0.013 0.000 1.175 162 A CA 1.278 53.331 52.037 0.026 0.000 0.627 162 A CB -0.399 18.608 19.000 0.012 0.000 0.815 162 A HN 0.338 nan 8.150 nan 0.000 0.443 163 R N -0.990 119.512 120.500 0.003 0.000 2.075 163 R HA -0.049 4.289 4.340 -0.004 0.000 0.232 163 R C 1.980 178.264 176.300 -0.027 0.000 1.126 163 R CA 1.447 57.541 56.100 -0.011 0.000 0.963 163 R CB -0.379 29.911 30.300 -0.017 0.000 0.858 163 R HN 0.374 nan 8.270 nan 0.000 0.435 164 V N -0.455 119.428 119.914 -0.053 0.000 2.591 164 V HA 0.028 4.145 4.120 -0.004 0.000 0.249 164 V C 1.154 177.216 176.094 -0.054 0.000 1.053 164 V CA 1.445 63.667 62.300 -0.130 0.000 1.068 164 V CB -0.049 31.539 31.823 -0.392 0.000 0.689 164 V HN 0.726 nan 8.190 nan 0.000 0.462 165 G N 0.642 109.447 108.800 0.008 0.000 2.212 165 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.255 165 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.255 165 G C -0.202 174.736 174.900 0.063 0.000 1.062 165 G CA 0.548 45.667 45.100 0.032 0.000 0.815 165 G HN 0.461 nan 8.290 nan 0.000 0.497 166 M N -0.334 119.341 119.600 0.125 0.000 2.470 166 M HA 0.465 4.942 4.480 -0.004 0.000 0.285 166 M C -2.667 173.778 176.300 0.242 0.000 1.213 166 M CA -2.029 53.386 55.300 0.192 0.000 0.901 166 M CB 2.757 35.520 32.600 0.271 0.000 1.718 166 M HN -0.022 nan 8.290 nan 0.000 0.469 167 P HA 0.392 nan 4.420 nan 0.000 0.276 167 P C -0.517 176.781 177.300 -0.003 0.000 1.261 167 P CA -0.496 62.644 63.100 0.067 0.000 0.800 167 P CB 0.281 31.999 31.700 0.029 0.000 1.066 168 V N 1.312 121.168 119.914 -0.096 0.000 2.557 168 V HA 0.126 4.244 4.120 -0.004 0.000 0.301 168 V C -1.595 174.389 176.094 -0.184 0.000 1.026 168 V CA -0.670 61.493 62.300 -0.228 0.000 1.137 168 V CB -1.422 30.289 31.823 -0.186 0.000 0.917 168 V HN 0.419 nan 8.190 nan 0.000 0.484 169 P HA 0.368 nan 4.420 nan 0.000 0.278 169 P C -0.226 176.969 177.300 -0.176 0.000 1.258 169 P CA -0.337 62.671 63.100 -0.154 0.000 0.811 169 P CB 1.249 32.871 31.700 -0.129 0.000 1.063 170 S N -0.010 115.600 115.700 -0.152 0.000 2.545 170 S HA 0.123 4.590 4.470 -0.004 0.000 0.275 170 S C 1.372 175.792 174.600 -0.300 0.000 1.299 170 S CA -0.681 57.403 58.200 -0.192 0.000 1.048 170 S CB -0.028 63.092 63.200 -0.134 0.000 0.938 170 S HN 0.164 nan 8.310 nan 0.000 0.496 171 V N 4.787 124.441 119.914 -0.434 0.000 2.380 171 V HA -0.166 3.951 4.120 -0.004 0.000 0.251 171 V C 0.573 176.213 176.094 -0.757 0.000 1.063 171 V CA 1.606 63.515 62.300 -0.652 0.000 1.055 171 V CB -1.047 30.221 31.823 -0.925 0.000 0.657 171 V HN 0.925 nan 8.190 nan 0.000 0.455 172 Y N 0.078 120.184 120.300 -0.322 0.000 2.849 172 Y HA 0.594 5.141 4.550 -0.004 0.000 0.356 172 Y C 0.466 175.885 175.900 -0.802 0.000 1.236 172 Y CA -0.064 57.683 58.100 -0.588 0.000 1.508 172 Y CB 0.626 38.939 38.460 -0.244 0.000 1.619 172 Y HN 0.083 nan 8.280 nan 0.000 0.513 173 S N -0.280 114.963 115.700 -0.762 0.000 2.596 173 S HA 0.666 5.134 4.470 -0.004 0.000 0.270 173 S C 0.517 174.946 174.600 -0.285 0.000 1.155 173 S CA -0.078 57.862 58.200 -0.433 0.000 0.827 173 S CB 1.175 64.268 63.200 -0.179 0.000 1.130 173 S HN 0.418 nan 8.310 nan 0.000 0.467 174 A N 1.233 124.035 122.820 -0.029 0.000 2.072 174 A HA 0.100 4.417 4.320 -0.004 0.000 0.216 174 A C 1.226 178.892 177.584 0.137 0.000 1.156 174 A CA 1.200 53.269 52.037 0.052 0.000 0.701 174 A CB -0.519 18.532 19.000 0.084 0.000 0.816 174 A HN 0.777 nan 8.150 nan 0.000 0.458 175 D N -0.183 120.265 120.400 0.082 0.000 2.218 175 D HA -0.125 4.512 4.640 -0.004 0.000 0.204 175 D C 1.672 178.034 176.300 0.104 0.000 0.976 175 D CA 0.696 54.761 54.000 0.108 0.000 0.853 175 D CB -0.240 40.605 40.800 0.074 0.000 0.939 175 D HN 0.366 nan 8.370 nan 0.000 0.481 176 L N 0.574 121.809 121.223 0.021 0.000 2.046 176 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 176 L C 2.171 179.073 176.870 0.053 0.000 1.077 176 L CA 1.484 56.316 54.840 -0.014 0.000 0.747 176 L CB -0.350 41.650 42.059 -0.098 0.000 0.896 176 L HN -0.141 nan 8.230 nan 0.000 0.432 177 S N -1.122 114.646 115.700 0.113 0.000 2.395 177 S HA -0.167 4.300 4.470 -0.004 0.000 0.225 177 S C 1.822 176.461 174.600 0.064 0.000 1.027 177 S CA 1.054 59.317 58.200 0.106 0.000 0.965 177 S CB -0.135 63.302 63.200 0.395 0.000 0.812 177 S HN 0.541 nan 8.310 nan 0.000 0.482 178 E N 0.705 121.033 120.200 0.213 0.000 2.058 178 E HA -0.203 4.145 4.350 -0.004 0.000 0.194 178 E C 1.752 178.352 176.600 -0.000 0.000 0.997 178 E CA 1.163 57.653 56.400 0.151 0.000 0.801 178 E CB -0.286 29.521 29.700 0.178 0.000 0.746 178 E HN 0.474 nan 8.360 nan 0.000 0.450 179 F N 0.543 120.459 119.950 -0.057 0.000 2.115 179 F HA -0.290 4.235 4.527 -0.004 0.000 0.300 179 F C 2.074 177.785 175.800 -0.149 0.000 1.092 179 F CA 1.534 59.493 58.000 -0.068 0.000 1.245 179 F CB -0.200 38.775 39.000 -0.042 0.000 0.995 179 F HN -0.055 nan 8.300 nan 0.000 0.481 180 V N -0.301 119.577 119.914 -0.061 0.000 2.287 180 V HA -0.331 3.786 4.120 -0.004 0.000 0.248 180 V C 2.187 177.999 176.094 -0.471 0.000 1.053 180 V CA 2.163 64.273 62.300 -0.317 0.000 1.027 180 V CB -0.843 30.660 31.823 -0.534 0.000 0.646 180 V HN 0.258 nan 8.190 nan 0.000 0.447 181 F N 0.755 120.485 119.950 -0.367 0.000 2.134 181 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 181 F C 2.432 177.891 175.800 -0.569 0.000 1.097 181 F CA 1.282 58.925 58.000 -0.595 0.000 1.264 181 F CB -1.214 36.978 39.000 -1.347 0.000 1.001 181 F HN 0.097 nan 8.300 nan 0.000 0.479 182 A N -0.104 122.468 122.820 -0.412 0.000 1.933 182 A HA -0.010 4.308 4.320 -0.004 0.000 0.218 182 A C 2.396 179.897 177.584 -0.138 0.000 1.175 182 A CA 1.647 53.592 52.037 -0.153 0.000 0.628 182 A CB -1.191 17.689 19.000 -0.201 0.000 0.814 182 A HN 0.299 nan 8.150 nan 0.000 0.444 183 A N -0.558 122.113 122.820 -0.248 0.000 1.929 183 A HA 0.212 4.530 4.320 -0.004 0.000 0.216 183 A C 2.356 179.939 177.584 -0.001 0.000 1.176 183 A CA 1.620 53.585 52.037 -0.120 0.000 0.628 183 A CB -1.224 17.766 19.000 -0.017 0.000 0.816 183 A HN 0.692 nan 8.150 nan 0.000 0.444 184 G N -0.394 108.391 108.800 -0.024 0.000 2.448 184 G HA2 -0.089 3.868 3.960 -0.004 0.000 0.219 184 G HA3 -0.089 3.868 3.960 -0.004 0.000 0.219 184 G C 1.429 176.339 174.900 0.016 0.000 1.127 184 G CA 1.194 46.271 45.100 -0.038 0.000 0.766 184 G HN 0.415 nan 8.290 nan 0.000 0.552 185 L N 0.938 122.291 121.223 0.216 0.000 2.044 185 L HA 0.127 4.464 4.340 -0.004 0.000 0.205 185 L C 2.921 179.866 176.870 0.125 0.000 1.075 185 L CA 2.285 57.301 54.840 0.293 0.000 0.747 185 L CB -0.858 41.441 42.059 0.399 0.000 0.903 185 L HN 0.219 nan 8.230 nan 0.000 0.435 186 S N -0.924 114.827 115.700 0.084 0.000 2.383 186 S HA -0.169 4.299 4.470 -0.004 0.000 0.229 186 S C 2.038 176.662 174.600 0.039 0.000 1.030 186 S CA 1.595 59.822 58.200 0.046 0.000 1.002 186 S CB -0.376 62.834 63.200 0.018 0.000 0.829 186 S HN 0.471 nan 8.310 nan 0.000 0.467 187 L N 0.537 121.786 121.223 0.042 0.000 2.109 187 L HA -0.010 4.327 4.340 -0.004 0.000 0.207 187 L C 2.489 179.366 176.870 0.013 0.000 1.086 187 L CA 0.728 55.591 54.840 0.039 0.000 0.760 187 L CB -0.606 41.489 42.059 0.060 0.000 0.910 187 L HN 0.340 nan 8.230 nan 0.000 0.437 188 L N 0.409 121.626 121.223 -0.011 0.000 1.989 188 L HA -0.214 4.124 4.340 -0.004 0.000 0.211 188 L C 2.668 179.540 176.870 0.003 0.000 1.071 188 L CA 2.594 57.416 54.840 -0.028 0.000 0.749 188 L CB -0.847 41.179 42.059 -0.055 0.000 0.890 188 L HN 0.423 nan 8.230 nan 0.000 0.431 189 T N -3.295 111.272 114.554 0.022 0.000 3.160 189 T HA 0.017 4.365 4.350 -0.004 0.000 0.257 189 T C 1.369 176.079 174.700 0.017 0.000 1.147 189 T CA 0.813 62.926 62.100 0.022 0.000 1.064 189 T CB -0.331 68.555 68.868 0.030 0.000 0.949 189 T HN 0.417 nan 8.240 nan 0.000 0.526 190 N N 1.091 119.801 118.700 0.018 0.000 3.261 190 N HA 0.177 4.914 4.740 -0.004 0.000 0.217 190 N C 1.555 177.075 175.510 0.017 0.000 1.152 190 N CA 0.409 53.468 53.050 0.016 0.000 1.153 190 N CB -0.201 38.296 38.487 0.017 0.000 1.474 190 N HN 0.221 nan 8.380 nan 0.000 0.577 191 E N 1.148 121.361 120.200 0.022 0.000 2.110 191 E HA -0.043 4.304 4.350 -0.004 0.000 0.193 191 E C 0.006 176.621 176.600 0.024 0.000 0.988 191 E CA 0.461 56.876 56.400 0.026 0.000 0.804 191 E CB -0.040 29.683 29.700 0.038 0.000 0.745 191 E HN 0.242 nan 8.360 nan 0.000 0.458 192 R N -0.128 120.382 120.500 0.018 0.000 3.152 192 R HA -0.114 4.224 4.340 -0.004 0.000 0.252 192 R C -2.547 173.765 176.300 0.021 0.000 0.930 192 R CA 0.148 56.255 56.100 0.012 0.000 0.642 192 R CB -1.372 28.935 30.300 0.013 0.000 1.205 192 R HN 0.137 nan 8.270 nan 0.000 0.452 193 P HA 0.054 nan 4.420 nan 0.000 0.269 193 P C 0.036 177.367 177.300 0.051 0.000 1.215 193 P CA -0.150 62.977 63.100 0.045 0.000 0.780 193 P CB 0.625 32.357 31.700 0.053 0.000 0.898 194 D N 0.152 120.604 120.400 0.087 0.000 2.117 194 D HA -0.049 4.589 4.640 -0.004 0.000 0.198 194 D C 0.184 176.585 176.300 0.170 0.000 0.982 194 D CA 1.632 55.699 54.000 0.112 0.000 0.828 194 D CB -0.051 40.823 40.800 0.123 0.000 0.967 194 D HN 0.324 nan 8.370 nan 0.000 0.464 195 F N 0.115 120.078 119.950 0.023 0.000 2.561 195 F HA 0.464 4.988 4.527 -0.004 0.000 0.313 195 F C -1.089 174.729 175.800 0.030 0.000 1.126 195 F CA -0.940 57.078 58.000 0.030 0.000 0.918 195 F CB 1.776 40.794 39.000 0.029 0.000 1.199 195 F HN -0.346 nan 8.300 nan 0.000 0.444 196 M N 6.722 126.134 119.600 -0.313 0.000 2.393 196 M HA 0.412 4.889 4.480 -0.004 0.000 0.299 196 M C -2.274 173.932 176.300 -0.158 0.000 1.103 196 M CA -0.760 54.469 55.300 -0.119 0.000 0.910 196 M CB 2.016 34.517 32.600 -0.165 0.000 1.659 196 M HN 0.711 nan 8.290 nan 0.000 0.445 197 Y N 5.149 125.411 120.300 -0.064 0.000 2.331 197 Y HA 0.689 5.236 4.550 -0.004 0.000 0.334 197 Y C -1.972 173.883 175.900 -0.075 0.000 0.960 197 Y CA -0.749 57.334 58.100 -0.028 0.000 1.130 197 Y CB 1.147 39.684 38.460 0.128 0.000 1.164 197 Y HN 0.604 nan 8.280 nan 0.000 0.458 198 L N 5.139 125.984 121.223 -0.630 0.000 2.362 198 L HA 0.665 5.003 4.340 -0.004 0.000 0.271 198 L C -0.571 175.874 176.870 -0.708 0.000 1.002 198 L CA -0.939 53.575 54.840 -0.543 0.000 0.818 198 L CB 2.072 43.912 42.059 -0.364 0.000 1.298 198 L HN 0.555 nan 8.230 nan 0.000 0.420 199 S N 0.416 115.827 115.700 -0.481 0.000 2.677 199 S HA 0.559 5.026 4.470 -0.004 0.000 0.283 199 S C -0.220 174.247 174.600 -0.221 0.000 1.159 199 S CA -0.514 57.491 58.200 -0.325 0.000 1.001 199 S CB 1.522 64.615 63.200 -0.178 0.000 1.032 199 S HN 0.794 nan 8.310 nan 0.000 0.487 200 T N 1.392 115.852 114.554 -0.157 0.000 2.924 200 T HA 0.771 5.118 4.350 -0.004 0.000 0.301 200 T C 0.213 174.934 174.700 0.034 0.000 1.120 200 T CA -0.345 61.710 62.100 -0.075 0.000 0.940 200 T CB 0.703 69.582 68.868 0.018 0.000 1.591 200 T HN 0.648 nan 8.240 nan 0.000 0.578 201 T N -0.547 114.071 114.554 0.105 0.000 2.916 201 T HA 0.508 4.856 4.350 -0.004 0.000 0.292 201 T C -0.619 174.176 174.700 0.158 0.000 1.055 201 T CA -0.772 61.433 62.100 0.175 0.000 1.009 201 T CB 1.585 70.611 68.868 0.263 0.000 1.118 201 T HN 0.723 nan 8.240 nan 0.000 0.497 202 D N -0.346 120.154 120.400 0.166 0.000 2.491 202 D HA 0.020 4.658 4.640 -0.004 0.000 0.228 202 D C 0.914 177.159 176.300 -0.093 0.000 1.183 202 D CA -0.636 53.393 54.000 0.047 0.000 0.827 202 D CB -0.458 40.390 40.800 0.080 0.000 0.989 202 D HN 0.619 nan 8.370 nan 0.000 0.494 203 Y N 1.200 121.367 120.300 -0.221 0.000 2.114 203 Y HA -0.293 4.254 4.550 -0.004 0.000 0.282 203 Y C 1.829 177.614 175.900 -0.192 0.000 1.165 203 Y CA 1.706 59.627 58.100 -0.298 0.000 1.148 203 Y CB -0.171 38.368 38.460 0.131 0.000 0.972 203 Y HN -0.043 nan 8.280 nan 0.000 0.504 204 V N 0.560 120.286 119.914 -0.313 0.000 2.343 204 V HA -0.338 3.779 4.120 -0.004 0.000 0.247 204 V C 2.155 178.116 176.094 -0.222 0.000 1.051 204 V CA 2.318 64.409 62.300 -0.348 0.000 1.036 204 V CB -0.779 30.704 31.823 -0.567 0.000 0.654 204 V HN 0.416 nan 8.190 nan 0.000 0.451 205 Q N -1.118 118.549 119.800 -0.222 0.000 2.226 205 Q HA -0.142 4.195 4.340 -0.004 0.000 0.204 205 Q C 2.181 178.123 176.000 -0.097 0.000 0.975 205 Q CA 1.247 56.959 55.803 -0.152 0.000 0.866 205 Q CB -0.289 28.276 28.738 -0.288 0.000 0.915 205 Q HN 0.667 nan 8.270 nan 0.000 0.440 206 H N -0.129 118.816 119.070 -0.207 0.000 2.470 206 H HA 0.096 4.650 4.556 -0.004 0.000 0.289 206 H C 1.300 176.471 175.328 -0.261 0.000 1.033 206 H CA 0.987 56.918 56.048 -0.194 0.000 1.331 206 H CB 0.576 30.144 29.762 -0.324 0.000 1.414 206 H HN 0.207 nan 8.280 nan 0.000 0.545 207 K N -0.079 120.121 120.400 -0.333 0.000 2.308 207 K HA 0.059 4.377 4.320 -0.004 0.000 0.197 207 K C 0.007 176.179 176.600 -0.714 0.000 1.049 207 K CA 0.407 56.354 56.287 -0.566 0.000 0.991 207 K CB 0.693 32.699 32.500 -0.823 0.000 0.836 207 K HN 0.260 nan 8.250 nan 0.000 0.500 208 H N -0.436 118.630 119.070 -0.006 0.000 2.637 208 H HA 0.412 4.966 4.556 -0.004 0.000 0.363 208 H C -0.709 174.724 175.328 0.175 0.000 1.131 208 H CA -0.941 55.150 56.048 0.073 0.000 1.183 208 H CB 1.854 31.668 29.762 0.087 0.000 1.637 208 H HN 0.038 nan 8.280 nan 0.000 0.531 209 A N 3.717 126.662 122.820 0.207 0.000 2.304 209 A HA 0.459 4.777 4.320 -0.004 0.000 0.271 209 A C -2.305 175.239 177.584 -0.067 0.000 1.091 209 A CA -1.544 50.523 52.037 0.049 0.000 0.812 209 A CB -0.158 18.832 19.000 -0.017 0.000 1.056 209 A HN 0.379 nan 8.150 nan 0.000 0.489 210 P HA 0.270 nan 4.420 nan 0.000 0.267 210 P C 0.937 178.114 177.300 -0.204 0.000 1.200 210 P CA 1.697 64.461 63.100 -0.560 0.000 0.772 210 P CB 0.658 31.897 31.700 -0.769 0.000 0.855 211 G N 0.947 109.683 108.800 -0.106 0.000 2.217 211 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.246 211 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.246 211 G C 0.285 175.177 174.900 -0.013 0.000 0.990 211 G CA 0.339 45.405 45.100 -0.058 0.000 0.627 211 G HN 0.848 nan 8.290 nan 0.000 0.522 212 T N -0.924 113.640 114.554 0.017 0.000 2.913 212 T HA 0.619 4.966 4.350 -0.004 0.000 0.287 212 T C -0.739 173.967 174.700 0.010 0.000 1.008 212 T CA -0.955 61.157 62.100 0.021 0.000 1.067 212 T CB 2.323 71.222 68.868 0.052 0.000 0.996 212 T HN -0.059 nan 8.240 nan 0.000 0.513 213 P HA -0.170 nan 4.420 nan 0.000 0.216 213 P C 1.223 178.506 177.300 -0.027 0.000 1.157 213 P CA 1.321 64.414 63.100 -0.013 0.000 0.880 213 P CB 0.079 31.765 31.700 -0.023 0.000 0.791 214 E N -0.415 119.698 120.200 -0.144 0.000 2.077 214 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 214 E C 2.186 178.764 176.600 -0.038 0.000 0.989 214 E CA 1.646 57.892 56.400 -0.256 0.000 0.800 214 E CB -1.110 28.014 29.700 -0.960 0.000 0.746 214 E HN 0.198 nan 8.360 nan 0.000 0.452 215 A N 1.214 124.074 122.820 0.066 0.000 1.855 215 A HA -0.192 4.125 4.320 -0.004 0.000 0.215 215 A C 1.879 179.686 177.584 0.372 0.000 1.191 215 A CA 1.564 53.793 52.037 0.320 0.000 0.613 215 A CB -0.582 18.653 19.000 0.391 0.000 0.829 215 A HN 0.139 nan 8.150 nan 0.000 0.442 216 N N 0.770 119.593 118.700 0.205 0.000 2.061 216 N HA -0.169 4.568 4.740 -0.004 0.000 0.193 216 N C 1.851 177.482 175.510 0.201 0.000 1.030 216 N CA 1.788 54.943 53.050 0.176 0.000 0.856 216 N CB -0.704 37.833 38.487 0.084 0.000 1.023 216 N HN 0.474 nan 8.380 nan 0.000 0.424 217 A N 0.312 123.228 122.820 0.160 0.000 1.940 217 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 217 A C 2.169 179.869 177.584 0.193 0.000 1.176 217 A CA 1.146 53.266 52.037 0.138 0.000 0.631 217 A CB -1.022 18.039 19.000 0.103 0.000 0.814 217 A HN 0.390 nan 8.150 nan 0.000 0.446 218 F N -1.469 118.539 119.950 0.097 0.000 2.146 218 F HA -0.158 4.367 4.527 -0.004 0.000 0.298 218 F C 2.123 177.878 175.800 -0.075 0.000 1.096 218 F CA 1.469 59.489 58.000 0.035 0.000 1.275 218 F CB -0.080 38.965 39.000 0.076 0.000 1.008 218 F HN 0.287 nan 8.300 nan 0.000 0.480 219 Y N 0.200 120.483 120.300 -0.029 0.000 2.293 219 Y HA -0.111 4.437 4.550 -0.004 0.000 0.291 219 Y C 2.499 178.292 175.900 -0.178 0.000 1.137 219 Y CA 1.134 59.147 58.100 -0.144 0.000 1.202 219 Y CB -0.996 37.483 38.460 0.032 0.000 0.990 219 Y HN 0.146 nan 8.280 nan 0.000 0.537 220 A N -0.115 122.719 122.820 0.025 0.000 1.933 220 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 220 A C 2.323 179.805 177.584 -0.171 0.000 1.175 220 A CA 1.725 53.739 52.037 -0.039 0.000 0.628 220 A CB -0.665 18.336 19.000 0.001 0.000 0.814 220 A HN 0.427 nan 8.150 nan 0.000 0.444 221 M N -0.694 118.781 119.600 -0.209 0.000 2.132 221 M HA -0.074 4.403 4.480 -0.004 0.000 0.263 221 M C 1.995 178.011 176.300 -0.473 0.000 1.065 221 M CA 1.899 57.044 55.300 -0.259 0.000 1.122 221 M CB -0.655 31.872 32.600 -0.121 0.000 1.365 221 M HN 0.472 nan 8.290 nan 0.000 0.411 222 M N -0.116 118.996 119.600 -0.813 0.000 2.175 222 M HA -0.199 4.278 4.480 -0.004 0.000 0.264 222 M C 1.660 177.065 176.300 -1.491 0.000 1.063 222 M CA 2.106 56.557 55.300 -1.414 0.000 1.119 222 M CB -0.726 30.955 32.600 -1.532 0.000 1.377 222 M HN 0.315 nan 8.290 nan 0.000 0.415 223 D N 0.427 120.358 120.400 -0.782 0.000 2.149 223 D HA -0.174 4.463 4.640 -0.004 0.000 0.198 223 D C 1.960 178.016 176.300 -0.407 0.000 0.990 223 D CA 2.009 55.798 54.000 -0.352 0.000 0.839 223 D CB 0.141 40.935 40.800 -0.011 0.000 0.948 223 D HN 0.362 nan 8.370 nan 0.000 0.460 224 S N -1.073 114.344 115.700 -0.473 0.000 2.370 224 S HA -0.246 4.222 4.470 -0.004 0.000 0.226 224 S C 2.034 176.206 174.600 -0.714 0.000 1.033 224 S CA 0.942 58.831 58.200 -0.519 0.000 1.011 224 S CB -1.075 61.831 63.200 -0.489 0.000 0.852 224 S HN 0.416 nan 8.310 nan 0.000 0.457 225 Y N 1.200 121.024 120.300 -0.794 0.000 2.242 225 Y HA 0.087 4.634 4.550 -0.004 0.000 0.291 225 Y C 2.190 177.426 175.900 -1.107 0.000 1.137 225 Y CA 1.200 58.702 58.100 -0.997 0.000 1.181 225 Y CB -0.728 37.052 38.460 -1.133 0.000 0.989 225 Y HN 0.277 nan 8.280 nan 0.000 0.527 226 F N 0.004 119.554 119.950 -0.666 0.000 2.134 226 F HA -0.253 4.272 4.527 -0.005 0.000 0.299 226 F C 2.530 177.878 175.800 -0.753 0.000 1.097 226 F CA 1.053 58.752 58.000 -0.503 0.000 1.264 226 F CB -0.263 38.630 39.000 -0.178 0.000 1.001 226 F HN -0.062 nan 8.300 nan 0.000 0.479 227 K N 1.028 120.909 120.400 -0.865 0.000 2.009 227 K HA -0.195 4.122 4.320 -0.004 0.000 0.210 227 K C 2.159 178.481 176.600 -0.463 0.000 1.049 227 K CA 1.463 57.124 56.287 -1.044 0.000 0.929 227 K CB -0.140 31.958 32.500 -0.671 0.000 0.714 227 K HN 0.192 nan 8.250 nan 0.000 0.440 228 R N -0.705 119.558 120.500 -0.395 0.000 2.096 228 R HA -0.145 4.193 4.340 -0.004 0.000 0.235 228 R C 2.346 178.645 176.300 -0.002 0.000 1.127 228 R CA 1.472 57.444 56.100 -0.213 0.000 0.968 228 R CB -0.341 29.800 30.300 -0.265 0.000 0.861 228 R HN 0.282 nan 8.270 nan 0.000 0.440 229 Y N -0.400 119.885 120.300 -0.025 0.000 2.242 229 Y HA -0.182 4.366 4.550 -0.004 0.000 0.291 229 Y C 2.354 178.279 175.900 0.042 0.000 1.137 229 Y CA 1.123 59.247 58.100 0.040 0.000 1.181 229 Y CB -1.077 37.450 38.460 0.113 0.000 0.989 229 Y HN 0.230 nan 8.280 nan 0.000 0.527 230 H N 0.223 119.345 119.070 0.087 0.000 2.326 230 H HA -0.090 4.463 4.556 -0.004 0.000 0.301 230 H C 1.824 177.164 175.328 0.020 0.000 1.081 230 H CA 2.038 58.132 56.048 0.077 0.000 1.334 230 H CB -0.003 29.811 29.762 0.087 0.000 1.385 230 H HN 0.322 nan 8.280 nan 0.000 0.504 231 E N -0.165 120.020 120.200 -0.026 0.000 2.219 231 E HA -0.185 4.163 4.350 -0.004 0.000 0.198 231 E C 1.598 178.147 176.600 -0.085 0.000 0.998 231 E CA 0.936 57.291 56.400 -0.076 0.000 0.818 231 E CB 0.095 29.767 29.700 -0.047 0.000 0.741 231 E HN 0.563 nan 8.360 nan 0.000 0.477 232 Q N -0.833 118.945 119.800 -0.037 0.000 2.403 232 Q HA 0.053 4.391 4.340 -0.004 0.000 0.203 232 Q C 1.186 177.161 176.000 -0.042 0.000 0.932 232 Q CA 0.771 56.564 55.803 -0.017 0.000 0.945 232 Q CB 1.068 29.828 28.738 0.036 0.000 1.045 232 Q HN 0.429 nan 8.270 nan 0.000 0.511 233 G N 0.487 109.227 108.800 -0.100 0.000 2.159 233 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.256 233 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.256 233 G C 0.380 175.255 174.900 -0.041 0.000 0.977 233 G CA 0.253 45.295 45.100 -0.096 0.000 0.652 233 G HN 0.594 nan 8.290 nan 0.000 0.531 234 A N 0.122 122.937 122.820 -0.007 0.000 2.304 234 A HA 0.709 5.027 4.320 -0.004 0.000 0.271 234 A C 0.509 178.139 177.584 0.077 0.000 1.091 234 A CA -0.290 51.761 52.037 0.024 0.000 0.812 234 A CB 0.417 19.425 19.000 0.013 0.000 1.056 234 A HN 0.570 nan 8.150 nan 0.000 0.489 235 I N 1.725 122.342 120.570 0.079 0.000 2.325 235 I HA 0.262 4.430 4.170 -0.004 0.000 0.291 235 I C -0.184 176.009 176.117 0.127 0.000 1.019 235 I CA -0.296 61.085 61.300 0.135 0.000 1.302 235 I CB 0.674 38.752 38.000 0.130 0.000 1.401 235 I HN 0.200 nan 8.210 nan 0.000 0.485 236 V N 6.322 126.350 119.914 0.190 0.000 2.357 236 V HA 0.683 4.800 4.120 -0.004 0.000 0.284 236 V C 0.281 176.398 176.094 0.038 0.000 1.018 236 V CA -0.665 61.709 62.300 0.124 0.000 0.841 236 V CB 1.517 33.460 31.823 0.199 0.000 0.991 236 V HN 0.859 nan 8.190 nan 0.000 0.437 237 A N 6.948 129.730 122.820 -0.063 0.000 2.304 237 A HA 0.919 5.236 4.320 -0.004 0.000 0.314 237 A C -0.836 176.560 177.584 -0.314 0.000 1.187 237 A CA -0.429 51.443 52.037 -0.274 0.000 0.810 237 A CB 0.646 19.601 19.000 -0.076 0.000 1.183 237 A HN 0.763 nan 8.150 nan 0.000 0.487 238 I N 1.596 121.889 120.570 -0.461 0.000 2.498 238 I HA 0.624 4.791 4.170 -0.004 0.000 0.290 238 I C 0.311 176.263 176.117 -0.275 0.000 1.032 238 I CA -0.225 60.879 61.300 -0.326 0.000 1.073 238 I CB 2.524 40.284 38.000 -0.401 0.000 1.251 238 I HN 0.659 nan 8.210 nan 0.000 0.426 239 T N 3.241 117.710 114.554 -0.142 0.000 2.618 239 T HA 0.903 5.250 4.350 -0.004 0.000 0.286 239 T C -1.611 173.069 174.700 -0.034 0.000 1.027 239 T CA -0.433 61.618 62.100 -0.082 0.000 1.063 239 T CB 1.812 70.650 68.868 -0.050 0.000 1.440 239 T HN 0.711 nan 8.240 nan 0.000 0.505 240 A N 0.329 123.136 122.820 -0.023 0.000 2.527 240 A HA 0.659 4.977 4.320 -0.004 0.000 0.293 240 A C 0.170 177.725 177.584 -0.048 0.000 1.117 240 A CA -0.222 51.784 52.037 -0.052 0.000 0.723 240 A CB 1.254 20.212 19.000 -0.071 0.000 1.313 240 A HN 0.837 nan 8.150 nan 0.000 0.411 241 D N -0.561 119.761 120.400 -0.130 0.000 2.271 241 D HA 0.152 4.790 4.640 -0.004 0.000 0.206 241 D C 0.415 176.737 176.300 0.038 0.000 0.967 241 D CA 1.679 55.673 54.000 -0.009 0.000 0.867 241 D CB -0.267 40.580 40.800 0.078 0.000 0.960 241 D HN 0.822 nan 8.370 nan 0.000 0.509 242 H N -4.039 115.018 119.070 -0.022 0.000 2.935 242 H HA 0.586 5.140 4.556 -0.004 0.000 0.297 242 H C 0.181 175.476 175.328 -0.055 0.000 1.423 242 H CA -0.937 55.078 56.048 -0.055 0.000 1.161 242 H CB 0.791 30.478 29.762 -0.125 0.000 1.841 242 H HN -0.005 nan 8.280 nan 0.000 0.506 243 G N -0.432 108.431 108.800 0.105 0.000 2.582 243 G HA2 0.529 4.486 3.960 -0.004 0.000 0.232 243 G HA3 0.529 4.486 3.960 -0.004 0.000 0.232 243 G C -0.676 174.332 174.900 0.179 0.000 1.458 243 G CA -0.244 44.917 45.100 0.103 0.000 1.062 243 G HN 0.814 nan 8.290 nan 0.000 0.566 244 M N -1.435 118.262 119.600 0.163 0.000 2.605 244 M HA 0.438 4.915 4.480 -0.004 0.000 0.281 244 M C -2.101 174.269 176.300 0.118 0.000 1.166 244 M CA -0.619 54.780 55.300 0.165 0.000 0.875 244 M CB 2.071 34.768 32.600 0.162 0.000 1.732 244 M HN 0.551 nan 8.290 nan 0.000 0.504 245 N N 0.745 119.503 118.700 0.097 0.000 2.825 245 N HA 0.804 5.542 4.740 -0.004 0.000 0.253 245 N C -1.795 173.744 175.510 0.048 0.000 1.426 245 N CA -0.435 52.649 53.050 0.056 0.000 0.851 245 N CB 2.165 40.679 38.487 0.045 0.000 1.470 245 N HN 0.883 nan 8.380 nan 0.000 0.517 246 A N 0.648 123.483 122.820 0.026 0.000 2.388 246 A HA 0.427 4.745 4.320 -0.004 0.000 0.257 246 A C 0.154 177.750 177.584 0.020 0.000 1.095 246 A CA 0.218 52.268 52.037 0.022 0.000 0.791 246 A CB 0.258 19.261 19.000 0.006 0.000 1.029 246 A HN 0.408 nan 8.150 nan 0.000 0.489 247 K N 1.741 122.153 120.400 0.020 0.000 3.084 247 K HA 0.212 4.529 4.320 -0.004 0.000 0.210 247 K C -0.093 176.505 176.600 -0.004 0.000 1.137 247 K CA 0.191 56.482 56.287 0.006 0.000 1.010 247 K CB 0.253 32.759 32.500 0.011 0.000 0.806 247 K HN 0.942 nan 8.250 nan 0.000 0.460 248 T N -2.680 111.873 114.554 -0.002 0.000 2.831 248 T HA 0.488 4.835 4.350 -0.004 0.000 0.287 248 T C -0.150 174.547 174.700 -0.005 0.000 1.070 248 T CA -0.782 61.316 62.100 -0.003 0.000 1.010 248 T CB 1.998 70.868 68.868 0.003 0.000 1.264 248 T HN 0.057 nan 8.240 nan 0.000 0.532 249 D N 0.137 120.535 120.400 -0.003 0.000 2.469 249 D HA 0.494 5.132 4.640 -0.004 0.000 0.278 249 D C 1.587 177.886 176.300 -0.001 0.000 1.231 249 D CA -0.275 53.724 54.000 -0.003 0.000 1.075 249 D CB -0.131 40.668 40.800 -0.002 0.000 1.121 249 D HN 0.729 nan 8.370 nan 0.000 0.571 250 A N -0.779 122.040 122.820 -0.001 0.000 2.168 250 A HA 0.056 4.374 4.320 -0.004 0.000 0.215 250 A C 1.887 179.472 177.584 0.002 0.000 1.152 250 A CA 1.102 53.139 52.037 -0.000 0.000 0.716 250 A CB -1.037 17.962 19.000 -0.001 0.000 0.794 250 A HN 0.577 nan 8.150 nan 0.000 0.465 251 I N -6.037 114.535 120.570 0.003 0.000 3.856 251 I HA 0.581 4.748 4.170 -0.004 0.000 0.330 251 I C 0.968 177.089 176.117 0.007 0.000 1.546 251 I CA 0.318 61.622 61.300 0.006 0.000 1.132 251 I CB 0.201 38.205 38.000 0.006 0.000 1.157 251 I HN 0.203 nan 8.210 nan 0.000 0.440 252 G N 1.862 110.666 108.800 0.006 0.000 2.176 252 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.253 252 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.253 252 G C 0.285 175.190 174.900 0.008 0.000 0.979 252 G CA -0.153 44.951 45.100 0.007 0.000 0.641 252 G HN 0.539 nan 8.290 nan 0.000 0.530 253 R N 1.568 122.073 120.500 0.007 0.000 2.340 253 R HA 0.442 4.779 4.340 -0.004 0.000 0.300 253 R C -2.267 174.036 176.300 0.004 0.000 1.069 253 R CA -1.495 54.611 56.100 0.009 0.000 0.984 253 R CB 0.721 31.028 30.300 0.012 0.000 1.003 253 R HN 0.181 nan 8.270 nan 0.000 0.459 254 P HA -0.021 nan 4.420 nan 0.000 0.271 254 P C -0.927 176.356 177.300 -0.029 0.000 1.218 254 P CA -0.179 62.914 63.100 -0.013 0.000 0.780 254 P CB 0.577 32.268 31.700 -0.015 0.000 0.901 255 N N 2.979 121.650 118.700 -0.048 0.000 2.801 255 N HA 0.307 5.045 4.740 -0.004 0.000 0.235 255 N C -0.152 175.283 175.510 -0.125 0.000 1.069 255 N CA -0.118 52.893 53.050 -0.065 0.000 0.946 255 N CB -0.022 38.436 38.487 -0.049 0.000 1.212 255 N HN 0.372 nan 8.380 nan 0.000 0.509 256 I N 0.973 121.432 120.570 -0.184 0.000 2.648 256 I HA 0.456 4.624 4.170 -0.004 0.000 0.304 256 I C -0.128 175.737 176.117 -0.420 0.000 1.009 256 I CA -0.893 60.177 61.300 -0.383 0.000 1.114 256 I CB 1.965 39.604 38.000 -0.601 0.000 1.293 256 I HN -0.014 nan 8.210 nan 0.000 0.449 257 L N 4.922 125.847 121.223 -0.496 0.000 2.377 257 L HA 0.410 4.748 4.340 -0.004 0.000 0.270 257 L C -1.089 175.551 176.870 -0.385 0.000 0.991 257 L CA -0.336 54.311 54.840 -0.322 0.000 0.851 257 L CB 1.152 43.111 42.059 -0.167 0.000 1.218 257 L HN 0.460 nan 8.230 nan 0.000 0.420 258 F N 4.035 123.981 119.950 -0.007 0.000 2.566 258 F HA 0.168 4.693 4.527 -0.004 0.000 0.349 258 F C 1.517 177.347 175.800 0.051 0.000 1.245 258 F CA -0.400 57.612 58.000 0.020 0.000 1.169 258 F CB 0.303 39.322 39.000 0.031 0.000 1.470 258 F HN 0.474 nan 8.300 nan 0.000 0.634 259 L N 0.798 122.117 121.223 0.160 0.000 2.013 259 L HA -0.272 4.066 4.340 -0.004 0.000 0.212 259 L C 2.565 179.554 176.870 0.198 0.000 1.073 259 L CA 1.207 56.136 54.840 0.148 0.000 0.753 259 L CB -0.520 41.592 42.059 0.089 0.000 0.890 259 L HN 0.455 nan 8.230 nan 0.000 0.432 260 Q N 0.486 120.408 119.800 0.204 0.000 2.061 260 Q HA -0.228 4.109 4.340 -0.004 0.000 0.204 260 Q C 1.837 177.941 176.000 0.173 0.000 0.984 260 Q CA 2.049 57.960 55.803 0.180 0.000 0.846 260 Q CB -0.151 28.683 28.738 0.160 0.000 0.902 260 Q HN 0.430 nan 8.270 nan 0.000 0.421 261 D N -0.450 120.061 120.400 0.184 0.000 2.097 261 D HA -0.152 4.485 4.640 -0.004 0.000 0.195 261 D C 1.952 178.349 176.300 0.163 0.000 0.989 261 D CA 1.251 55.337 54.000 0.143 0.000 0.827 261 D CB -0.272 40.598 40.800 0.116 0.000 0.966 261 D HN 0.302 nan 8.370 nan 0.000 0.456 262 L N 0.210 121.559 121.223 0.211 0.000 2.046 262 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 262 L C 2.634 179.699 176.870 0.325 0.000 1.077 262 L CA 0.693 55.689 54.840 0.259 0.000 0.747 262 L CB -0.431 41.779 42.059 0.252 0.000 0.896 262 L HN 0.014 nan 8.230 nan 0.000 0.432 263 L N -0.486 120.934 121.223 0.327 0.000 2.027 263 L HA -0.216 4.122 4.340 -0.004 0.000 0.206 263 L C 2.220 179.217 176.870 0.211 0.000 1.074 263 L CA 1.116 56.165 54.840 0.348 0.000 0.745 263 L CB -0.565 41.691 42.059 0.329 0.000 0.898 263 L HN 0.228 nan 8.230 nan 0.000 0.433 264 D N 0.064 120.559 120.400 0.158 0.000 2.182 264 D HA -0.178 4.459 4.640 -0.004 0.000 0.201 264 D C 2.149 178.478 176.300 0.048 0.000 0.986 264 D CA 1.433 55.494 54.000 0.102 0.000 0.847 264 D CB -0.030 40.821 40.800 0.085 0.000 0.942 264 D HN 0.336 nan 8.370 nan 0.000 0.467 265 A N 0.046 122.889 122.820 0.039 0.000 1.968 265 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 265 A C 2.101 179.617 177.584 -0.113 0.000 1.169 265 A CA 1.436 53.468 52.037 -0.009 0.000 0.638 265 A CB -0.324 18.693 19.000 0.029 0.000 0.812 265 A HN 0.179 nan 8.150 nan 0.000 0.446 266 Q N -1.918 117.746 119.800 -0.227 0.000 2.204 266 Q HA 0.029 4.366 4.340 -0.004 0.000 0.198 266 Q C 0.816 176.388 176.000 -0.714 0.000 0.946 266 Q CA 1.459 56.887 55.803 -0.625 0.000 0.859 266 Q CB -0.148 27.803 28.738 -1.311 0.000 0.946 266 Q HN 0.702 nan 8.270 nan 0.000 0.474 267 Y N -0.973 119.225 120.300 -0.170 0.000 2.500 267 Y HA 0.493 5.040 4.550 -0.004 0.000 0.246 267 Y C 0.339 176.208 175.900 -0.052 0.000 1.146 267 Y CA -0.096 57.938 58.100 -0.111 0.000 1.230 267 Y CB 1.445 39.847 38.460 -0.095 0.000 1.214 267 Y HN 0.123 nan 8.280 nan 0.000 0.526 268 G N 1.372 110.212 108.800 0.067 0.000 2.999 268 G HA2 0.091 4.048 3.960 -0.004 0.000 0.686 268 G HA3 0.091 4.048 3.960 -0.004 0.000 0.686 268 G C 0.097 175.043 174.900 0.076 0.000 1.057 268 G CA -0.891 44.241 45.100 0.054 0.000 0.784 268 G HN 0.589 nan 8.290 nan 0.000 0.575 269 A N 2.023 124.878 122.820 0.057 0.000 2.599 269 A HA 0.454 4.771 4.320 -0.004 0.000 0.240 269 A C 1.744 179.363 177.584 0.060 0.000 1.109 269 A CA 1.982 54.054 52.037 0.059 0.000 0.798 269 A CB -0.009 19.016 19.000 0.041 0.000 1.050 269 A HN 2.169 nan 8.150 nan 0.000 0.518 270 Q N -1.940 117.895 119.800 0.060 0.000 2.264 270 Q HA -0.280 4.057 4.340 -0.004 0.000 0.207 270 Q C 0.980 177.021 176.000 0.068 0.000 0.702 270 Q CA 2.136 57.975 55.803 0.059 0.000 1.411 270 Q CB -1.267 27.497 28.738 0.045 0.000 1.717 270 Q HN 0.798 nan 8.270 nan 0.000 0.683 271 R N 0.794 121.339 120.500 0.074 0.000 2.254 271 R HA 0.089 4.427 4.340 -0.004 0.000 0.195 271 R C 0.767 177.103 176.300 0.060 0.000 0.957 271 R CA 1.482 57.621 56.100 0.065 0.000 1.024 271 R CB 0.546 30.890 30.300 0.073 0.000 0.952 271 R HN 0.519 nan 8.270 nan 0.000 0.484 272 T N -2.752 111.856 114.554 0.091 0.000 2.896 272 T HA 0.593 4.940 4.350 -0.004 0.000 0.297 272 T C -0.903 173.889 174.700 0.154 0.000 1.108 272 T CA -1.003 61.163 62.100 0.110 0.000 1.004 272 T CB 2.211 71.139 68.868 0.099 0.000 1.159 272 T HN -0.238 nan 8.240 nan 0.000 0.499 273 R N 1.746 122.375 120.500 0.215 0.000 2.521 273 R HA 0.497 4.835 4.340 -0.004 0.000 0.295 273 R C -1.408 175.050 176.300 0.263 0.000 1.183 273 R CA -0.894 55.348 56.100 0.237 0.000 0.957 273 R CB 0.976 31.466 30.300 0.317 0.000 1.171 273 R HN 0.693 nan 8.270 nan 0.000 0.494 274 V N 5.566 125.586 119.914 0.178 0.000 2.427 274 V HA 0.270 4.388 4.120 -0.004 0.000 0.268 274 V C 0.178 176.371 176.094 0.165 0.000 1.046 274 V CA -0.537 61.859 62.300 0.160 0.000 0.970 274 V CB 1.168 33.074 31.823 0.139 0.000 1.001 274 V HN 0.436 nan 8.190 nan 0.000 0.476 275 L N 6.821 128.158 121.223 0.191 0.000 2.307 275 L HA 0.559 4.896 4.340 -0.004 0.000 0.284 275 L C -0.387 176.556 176.870 0.121 0.000 1.023 275 L CA 0.021 54.981 54.840 0.199 0.000 0.810 275 L CB 1.533 43.773 42.059 0.303 0.000 1.231 275 L HN 0.509 nan 8.230 nan 0.000 0.423 276 L N 7.347 128.661 121.223 0.152 0.000 2.335 276 L HA 0.386 4.723 4.340 -0.004 0.000 0.268 276 L C -1.635 175.176 176.870 -0.099 0.000 1.037 276 L CA -1.559 53.338 54.840 0.095 0.000 0.895 276 L CB 0.951 43.104 42.059 0.158 0.000 1.266 276 L HN 0.476 nan 8.230 nan 0.000 0.439 277 P HA -0.069 nan 4.420 nan 0.000 0.316 277 P C -0.202 176.773 177.300 -0.542 0.000 1.508 277 P CA 1.002 63.711 63.100 -0.652 0.000 0.741 277 P CB -0.627 30.977 31.700 -0.161 0.000 1.593 278 I N -4.968 115.426 120.570 -0.294 0.000 3.354 278 I HA 0.787 4.955 4.170 -0.004 0.000 0.316 278 I C -0.401 175.763 176.117 0.077 0.000 1.182 278 I CA -1.179 59.969 61.300 -0.254 0.000 0.942 278 I CB 2.309 39.924 38.000 -0.641 0.000 1.299 278 I HN -0.166 nan 8.210 nan 0.000 0.473 285 H N 3.513 122.294 119.070 -0.482 0.000 2.393 285 H HA 0.214 4.768 4.556 -0.004 0.000 0.301 285 H C 0.948 175.872 175.328 -0.673 0.000 1.019 285 H CA 1.271 56.864 56.048 -0.758 0.000 1.311 285 H CB 0.762 29.806 29.762 -1.197 0.000 1.475 285 H HN 0.924 nan 8.280 nan 0.000 0.572 286 H N -2.727 116.245 119.070 -0.164 0.000 3.540 286 H HA 0.314 4.867 4.556 -0.004 0.000 0.259 286 H C 1.303 176.621 175.328 -0.016 0.000 1.197 286 H CA 0.037 56.047 56.048 -0.063 0.000 1.136 286 H CB 0.108 29.849 29.762 -0.034 0.000 1.605 286 H HN 0.389 nan 8.280 nan 0.000 0.657 287 G N 1.125 110.106 108.800 0.302 0.000 2.225 287 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.267 287 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.267 287 G C 0.975 176.060 174.900 0.308 0.000 1.024 287 G CA 1.222 46.463 45.100 0.234 0.000 0.784 287 G HN 1.602 nan 8.290 nan 0.000 0.507 288 A N -2.817 120.221 122.820 0.364 0.000 2.945 288 A HA -0.164 4.154 4.320 -0.004 0.000 0.251 288 A C 0.566 178.065 177.584 -0.142 0.000 1.355 288 A CA 1.521 53.541 52.037 -0.028 0.000 0.905 288 A CB -1.795 17.280 19.000 0.125 0.000 1.104 288 A HN 1.497 nan 8.150 nan 0.000 0.733 289 L N -0.053 121.055 121.223 -0.193 0.000 2.262 289 L HA 0.653 4.991 4.340 -0.004 0.000 0.288 289 L C 0.854 177.612 176.870 -0.188 0.000 1.035 289 L CA 0.218 54.967 54.840 -0.152 0.000 0.820 289 L CB 1.549 43.553 42.059 -0.092 0.000 1.204 289 L HN 0.564 nan 8.230 nan 0.000 0.424 290 G N 0.723 109.449 108.800 -0.123 0.000 2.733 290 G HA2 0.411 4.368 3.960 -0.004 0.000 0.288 290 G HA3 0.411 4.368 3.960 -0.004 0.000 0.288 290 G C -0.347 174.576 174.900 0.038 0.000 1.373 290 G CA -0.396 44.694 45.100 -0.017 0.000 0.895 290 G HN 0.379 nan 8.290 nan 0.000 0.479 291 S N -0.309 115.427 115.700 0.059 0.000 2.602 291 S HA 0.285 4.753 4.470 -0.004 0.000 0.246 291 S C -0.831 173.822 174.600 0.088 0.000 1.009 291 S CA -0.145 58.076 58.200 0.035 0.000 1.052 291 S CB -0.574 62.632 63.200 0.009 0.000 0.778 291 S HN 0.507 nan 8.310 nan 0.000 0.455 292 Y N 0.642 120.932 120.300 -0.016 0.000 2.482 292 Y HA 0.654 5.202 4.550 -0.004 0.000 0.334 292 Y C -1.135 174.801 175.900 0.061 0.000 1.091 292 Y CA -1.058 57.020 58.100 -0.037 0.000 1.027 292 Y CB 0.576 38.906 38.460 -0.217 0.000 1.306 292 Y HN 0.072 nan 8.280 nan 0.000 0.446 293 A N 2.764 125.307 122.820 -0.462 0.000 2.593 293 A HA 0.875 5.193 4.320 -0.004 0.000 0.290 293 A C -1.232 176.072 177.584 -0.467 0.000 1.126 293 A CA -0.457 51.406 52.037 -0.290 0.000 0.695 293 A CB 1.366 20.312 19.000 -0.089 0.000 1.290 293 A HN 0.857 nan 8.150 nan 0.000 0.414 294 T N -0.794 113.630 114.554 -0.216 0.000 2.908 294 T HA 0.715 5.062 4.350 -0.004 0.000 0.290 294 T C -0.777 173.859 174.700 -0.106 0.000 1.034 294 T CA -0.701 61.278 62.100 -0.203 0.000 1.010 294 T CB 1.533 70.305 68.868 -0.161 0.000 1.068 294 T HN 0.937 nan 8.240 nan 0.000 0.481 295 V N 1.879 121.689 119.914 -0.173 0.000 2.588 295 V HA 0.431 4.548 4.120 -0.004 0.000 0.304 295 V C -1.522 174.481 176.094 -0.153 0.000 1.042 295 V CA -1.025 61.237 62.300 -0.063 0.000 0.877 295 V CB 1.290 33.102 31.823 -0.019 0.000 0.996 295 V HN 0.901 nan 8.190 nan 0.000 0.425 296 Y N 4.505 124.872 120.300 0.113 0.000 2.342 296 Y HA 0.617 5.164 4.550 -0.004 0.000 0.338 296 Y C 0.069 176.018 175.900 0.081 0.000 0.965 296 Y CA -0.585 57.591 58.100 0.127 0.000 1.159 296 Y CB 1.534 40.149 38.460 0.258 0.000 1.157 296 Y HN 0.456 nan 8.280 nan 0.000 0.486 297 L N 4.496 125.809 121.223 0.149 0.000 2.275 297 L HA 0.686 5.023 4.340 -0.004 0.000 0.288 297 L C 0.609 177.516 176.870 0.061 0.000 1.046 297 L CA -0.716 54.160 54.840 0.059 0.000 0.805 297 L CB 0.681 42.727 42.059 -0.023 0.000 1.193 297 L HN 0.696 nan 8.230 nan 0.000 0.426 298 R N 0.958 121.486 120.500 0.047 0.000 2.340 298 R HA 0.124 4.461 4.340 -0.004 0.000 0.300 298 R C 0.691 176.995 176.300 0.006 0.000 1.069 298 R CA -0.402 55.719 56.100 0.036 0.000 0.984 298 R CB -0.331 29.995 30.300 0.044 0.000 1.003 298 R HN 0.770 nan 8.270 nan 0.000 0.459 299 D N 2.010 122.413 120.400 0.006 0.000 2.612 299 D HA -0.361 4.276 4.640 -0.004 0.000 0.191 299 D C 2.060 178.355 176.300 -0.009 0.000 1.061 299 D CA 2.638 56.637 54.000 -0.002 0.000 0.912 299 D CB -0.187 40.614 40.800 0.001 0.000 0.891 299 D HN 0.847 nan 8.370 nan 0.000 0.463 300 A N 0.230 123.048 122.820 -0.005 0.000 1.917 300 A HA -0.101 4.216 4.320 -0.004 0.000 0.219 300 A C 1.257 178.827 177.584 -0.023 0.000 1.182 300 A CA 1.168 53.203 52.037 -0.003 0.000 0.633 300 A CB -0.473 18.534 19.000 0.011 0.000 0.819 300 A HN 0.164 nan 8.150 nan 0.000 0.448 301 V N 1.004 120.876 119.914 -0.071 0.000 2.649 301 V HA 0.360 4.478 4.120 -0.004 0.000 0.292 301 V C -2.432 173.587 176.094 -0.125 0.000 1.055 301 V CA -1.512 60.688 62.300 -0.165 0.000 1.023 301 V CB 0.876 32.475 31.823 -0.374 0.000 0.992 301 V HN 0.340 nan 8.190 nan 0.000 0.480 302 P HA 0.288 nan 4.420 nan 0.000 0.298 302 P C 0.359 177.626 177.300 -0.056 0.000 1.365 302 P CA -0.495 62.574 63.100 -0.051 0.000 0.835 302 P CB 1.427 33.126 31.700 -0.002 0.000 0.948 303 Q N 3.376 123.147 119.800 -0.047 0.000 2.182 303 Q HA -0.281 4.057 4.340 -0.004 0.000 0.213 303 Q C 1.988 177.988 176.000 -0.000 0.000 1.000 303 Q CA 1.786 57.569 55.803 -0.033 0.000 0.889 303 Q CB 0.019 28.743 28.738 -0.024 0.000 0.932 303 Q HN 0.333 nan 8.270 nan 0.000 0.415 304 R N -0.119 120.388 120.500 0.012 0.000 2.083 304 R HA -0.174 4.164 4.340 -0.004 0.000 0.237 304 R C 1.722 178.062 176.300 0.067 0.000 1.137 304 R CA 1.946 58.065 56.100 0.032 0.000 0.951 304 R CB -0.134 30.183 30.300 0.029 0.000 0.851 304 R HN 0.417 nan 8.270 nan 0.000 0.434 305 D N -0.022 120.428 120.400 0.083 0.000 2.097 305 D HA -0.133 4.505 4.640 -0.004 0.000 0.195 305 D C 1.760 178.213 176.300 0.255 0.000 0.989 305 D CA 1.484 55.581 54.000 0.161 0.000 0.827 305 D CB -0.377 40.538 40.800 0.191 0.000 0.966 305 D HN 0.313 nan 8.370 nan 0.000 0.456 306 A N 1.017 123.937 122.820 0.167 0.000 1.917 306 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 306 A C 2.422 180.153 177.584 0.245 0.000 1.182 306 A CA 1.146 53.310 52.037 0.212 0.000 0.633 306 A CB -0.840 18.136 19.000 -0.041 0.000 0.819 306 A HN 0.211 nan 8.150 nan 0.000 0.448 307 I N -0.134 120.513 120.570 0.128 0.000 2.179 307 I HA -0.258 3.909 4.170 -0.004 0.000 0.242 307 I C 1.968 178.142 176.117 0.095 0.000 1.088 307 I CA 1.688 63.038 61.300 0.083 0.000 1.357 307 I CB -0.506 37.519 38.000 0.042 0.000 1.051 307 I HN 0.357 nan 8.210 nan 0.000 0.409 308 D N 0.537 121.014 120.400 0.128 0.000 2.117 308 D HA -0.206 4.432 4.640 -0.004 0.000 0.197 308 D C 1.961 178.353 176.300 0.154 0.000 0.987 308 D CA 1.326 55.397 54.000 0.118 0.000 0.829 308 D CB -0.293 40.570 40.800 0.105 0.000 0.961 308 D HN 0.260 nan 8.370 nan 0.000 0.460 309 F N 2.098 122.098 119.950 0.084 0.000 2.051 309 F HA -0.158 4.367 4.527 -0.004 0.000 0.296 309 F C 2.250 178.090 175.800 0.066 0.000 1.122 309 F CA 1.205 59.256 58.000 0.084 0.000 1.201 309 F CB -0.708 38.392 39.000 0.167 0.000 0.978 309 F HN -0.169 nan 8.300 nan 0.000 0.472 310 L N 0.203 121.292 121.223 -0.223 0.000 2.042 310 L HA -0.215 4.122 4.340 -0.004 0.000 0.210 310 L C 2.807 179.544 176.870 -0.223 0.000 1.076 310 L CA 1.328 55.970 54.840 -0.329 0.000 0.749 310 L CB -1.286 40.729 42.059 -0.075 0.000 0.893 310 L HN 0.308 nan 8.230 nan 0.000 0.432 311 A N 0.135 122.891 122.820 -0.106 0.000 1.978 311 A HA -0.132 4.186 4.320 -0.004 0.000 0.220 311 A C 2.250 179.784 177.584 -0.084 0.000 1.170 311 A CA 1.682 53.677 52.037 -0.070 0.000 0.636 311 A CB -1.031 17.954 19.000 -0.025 0.000 0.810 311 A HN 0.474 nan 8.150 nan 0.000 0.448 312 G N -0.914 107.822 108.800 -0.106 0.000 2.920 312 G HA2 0.263 4.220 3.960 -0.004 0.000 0.208 312 G HA3 0.263 4.220 3.960 -0.004 0.000 0.208 312 G C 0.525 175.350 174.900 -0.125 0.000 1.159 312 G CA -0.167 44.880 45.100 -0.087 0.000 0.784 312 G HN 0.456 nan 8.290 nan 0.000 0.535 313 I N 1.939 122.393 120.570 -0.194 0.000 2.471 313 I HA 0.266 4.433 4.170 -0.004 0.000 0.286 313 I C 0.850 176.902 176.117 -0.109 0.000 1.079 313 I CA -0.703 60.488 61.300 -0.181 0.000 1.398 313 I CB 1.356 39.195 38.000 -0.268 0.000 1.403 313 I HN 0.040 nan 8.210 nan 0.000 0.530 314 A N 5.192 127.966 122.820 -0.078 0.000 2.515 314 A HA 0.453 4.771 4.320 -0.004 0.000 0.263 314 A C 1.129 178.677 177.584 -0.059 0.000 1.096 314 A CA 0.740 52.744 52.037 -0.056 0.000 0.769 314 A CB -0.422 18.555 19.000 -0.039 0.000 1.040 314 A HN 1.166 nan 8.150 nan 0.000 0.505 315 G N 1.465 110.232 108.800 -0.055 0.000 2.336 315 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.194 315 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.194 315 G C 0.112 174.977 174.900 -0.058 0.000 0.999 315 G CA -0.060 45.007 45.100 -0.055 0.000 0.669 315 G HN 1.157 nan 8.290 nan 0.000 0.482 316 V N 1.823 121.699 119.914 -0.065 0.000 2.530 316 V HA 0.399 4.516 4.120 -0.004 0.000 0.282 316 V C 1.418 177.488 176.094 -0.041 0.000 1.048 316 V CA 0.799 63.062 62.300 -0.062 0.000 0.997 316 V CB 1.667 33.440 31.823 -0.083 0.000 0.987 316 V HN 0.474 nan 8.190 nan 0.000 0.477 317 E N 3.610 123.794 120.200 -0.026 0.000 2.127 317 E HA 0.297 4.645 4.350 -0.004 0.000 0.191 317 E C 0.502 177.102 176.600 -0.001 0.000 0.964 317 E CA 0.894 57.288 56.400 -0.009 0.000 0.832 317 E CB 0.589 30.293 29.700 0.006 0.000 0.790 317 E HN 0.821 nan 8.360 nan 0.000 0.465 318 A N 0.153 122.974 122.820 0.001 0.000 2.589 318 A HA 0.512 4.830 4.320 -0.004 0.000 0.296 318 A C -1.546 176.036 177.584 -0.003 0.000 1.062 318 A CA -0.634 51.408 52.037 0.008 0.000 0.686 318 A CB 2.022 21.046 19.000 0.040 0.000 1.282 318 A HN -0.009 nan 8.150 nan 0.000 0.404 319 V N 2.842 122.751 119.914 -0.008 0.000 2.378 319 V HA 0.529 4.647 4.120 -0.004 0.000 0.288 319 V C -0.953 175.135 176.094 -0.010 0.000 1.016 319 V CA -0.514 61.777 62.300 -0.016 0.000 0.840 319 V CB 1.083 32.895 31.823 -0.018 0.000 0.994 319 V HN 0.703 nan 8.190 nan 0.000 0.431 320 L N 4.270 125.487 121.223 -0.010 0.000 2.342 320 L HA 0.664 5.001 4.340 -0.004 0.000 0.271 320 L C 0.672 177.527 176.870 -0.026 0.000 1.008 320 L CA -0.062 54.770 54.840 -0.013 0.000 0.818 320 L CB 2.124 44.189 42.059 0.010 0.000 1.296 320 L HN 0.830 nan 8.230 nan 0.000 0.427 321 T N -1.152 113.384 114.554 -0.030 0.000 2.816 321 T HA 0.309 4.657 4.350 -0.004 0.000 0.282 321 T C 1.316 175.996 174.700 -0.032 0.000 0.993 321 T CA -0.352 61.727 62.100 -0.034 0.000 0.994 321 T CB 1.170 70.020 68.868 -0.030 0.000 1.025 321 T HN 0.640 nan 8.240 nan 0.000 0.529 322 R N 0.587 121.064 120.500 -0.037 0.000 2.122 322 R HA -0.164 4.174 4.340 -0.004 0.000 0.236 322 R C 2.508 178.796 176.300 -0.019 0.000 1.129 322 R CA 2.387 58.469 56.100 -0.028 0.000 0.925 322 R CB -1.014 29.266 30.300 -0.033 0.000 0.850 322 R HN 0.793 nan 8.270 nan 0.000 0.431 323 S N 0.741 116.426 115.700 -0.025 0.000 2.387 323 S HA -0.231 4.237 4.470 -0.004 0.000 0.230 323 S C 1.917 176.491 174.600 -0.044 0.000 1.035 323 S CA 1.663 59.846 58.200 -0.028 0.000 1.014 323 S CB -0.322 62.862 63.200 -0.026 0.000 0.836 323 S HN 0.469 nan 8.310 nan 0.000 0.466 324 Q N 1.021 120.790 119.800 -0.053 0.000 2.020 324 Q HA -0.058 4.279 4.340 -0.004 0.000 0.202 324 Q C 2.674 178.591 176.000 -0.137 0.000 0.982 324 Q CA 1.445 57.196 55.803 -0.087 0.000 0.838 324 Q CB -0.484 28.208 28.738 -0.076 0.000 0.899 324 Q HN 0.615 nan 8.270 nan 0.000 0.423 325 A N 0.520 123.291 122.820 -0.082 0.000 1.865 325 A HA -0.234 4.083 4.320 -0.004 0.000 0.217 325 A C 2.385 179.964 177.584 -0.008 0.000 1.191 325 A CA 1.578 53.594 52.037 -0.035 0.000 0.623 325 A CB -1.191 17.895 19.000 0.143 0.000 0.826 325 A HN 0.540 nan 8.150 nan 0.000 0.444 326 C N -0.974 118.336 119.300 0.015 0.000 2.413 326 C HA -0.130 4.328 4.460 -0.004 0.000 0.277 326 C C 2.885 177.870 174.990 -0.008 0.000 1.265 326 C CA 1.426 60.458 59.018 0.023 0.000 1.752 326 C CB -1.229 26.514 27.740 0.006 0.000 1.998 326 C HN 0.799 nan 8.230 nan 0.000 0.489 327 Q N 0.282 120.050 119.800 -0.054 0.000 2.204 327 Q HA -0.087 4.250 4.340 -0.004 0.000 0.198 327 Q C 2.465 178.401 176.000 -0.106 0.000 0.946 327 Q CA 0.748 56.513 55.803 -0.063 0.000 0.859 327 Q CB -0.188 28.514 28.738 -0.061 0.000 0.946 327 Q HN 0.656 nan 8.270 nan 0.000 0.474 328 R N -0.784 119.575 120.500 -0.235 0.000 2.073 328 R HA -0.079 4.259 4.340 -0.004 0.000 0.229 328 R C 1.167 177.267 176.300 -0.333 0.000 1.120 328 R CA 1.447 57.304 56.100 -0.405 0.000 0.967 328 R CB 0.019 29.864 30.300 -0.759 0.000 0.862 328 R HN 0.238 nan 8.270 nan 0.000 0.436 329 F N 0.723 120.690 119.950 0.027 0.000 2.731 329 F HA 0.283 4.808 4.527 -0.004 0.000 0.298 329 F C -0.248 175.566 175.800 0.023 0.000 1.106 329 F CA -0.194 57.825 58.000 0.031 0.000 1.329 329 F CB 0.176 39.194 39.000 0.030 0.000 1.100 329 F HN 0.017 nan 8.300 nan 0.000 0.592 330 E N 1.071 121.359 120.200 0.146 0.000 2.484 330 E HA -0.177 4.171 4.350 -0.004 0.000 0.181 330 E C -0.993 175.633 176.600 0.043 0.000 1.458 330 E CA 0.029 56.472 56.400 0.072 0.000 0.667 330 E CB -1.837 27.901 29.700 0.064 0.000 1.125 330 E HN 0.294 nan 8.360 nan 0.000 0.384 331 L N 0.622 121.873 121.223 0.046 0.000 2.301 331 L HA 0.677 5.014 4.340 -0.004 0.000 0.264 331 L C -2.190 174.669 176.870 -0.019 0.000 1.016 331 L CA -2.615 52.234 54.840 0.015 0.000 0.821 331 L CB 1.212 43.319 42.059 0.080 0.000 1.346 331 L HN -0.067 nan 8.230 nan 0.000 0.429 332 P HA 0.100 nan 4.420 nan 0.000 0.281 332 P C -0.039 177.236 177.300 -0.043 0.000 1.286 332 P CA -0.371 62.692 63.100 -0.061 0.000 0.772 332 P CB 0.601 32.244 31.700 -0.095 0.000 0.862 333 E N 2.979 123.160 120.200 -0.031 0.000 2.209 333 E HA -0.244 4.103 4.350 -0.004 0.000 0.196 333 E C 0.641 177.228 176.600 -0.022 0.000 0.993 333 E CA 1.241 57.630 56.400 -0.019 0.000 0.819 333 E CB -0.485 29.209 29.700 -0.011 0.000 0.745 333 E HN 0.448 nan 8.360 nan 0.000 0.477 334 D N 1.032 121.401 120.400 -0.051 0.000 2.349 334 D HA -0.108 4.529 4.640 -0.004 0.000 0.224 334 D C 1.101 177.317 176.300 -0.140 0.000 1.029 334 D CA 0.242 54.203 54.000 -0.065 0.000 0.879 334 D CB -0.115 40.644 40.800 -0.069 0.000 0.906 334 D HN 0.226 nan 8.370 nan 0.000 0.528 335 R N -0.261 120.137 120.500 -0.169 0.000 2.629 335 R HA 0.441 4.778 4.340 -0.004 0.000 0.386 335 R C -0.274 176.055 176.300 0.049 0.000 1.071 335 R CA -0.286 55.648 56.100 -0.276 0.000 1.104 335 R CB 0.943 30.928 30.300 -0.524 0.000 1.370 335 R HN 0.106 nan 8.270 nan 0.000 0.574 336 I N -0.297 120.327 120.570 0.089 0.000 2.730 336 I HA 0.347 4.514 4.170 -0.004 0.000 0.298 336 I C 0.709 176.792 176.117 -0.057 0.000 1.089 336 I CA -0.727 60.617 61.300 0.075 0.000 1.041 336 I CB 2.078 40.109 38.000 0.051 0.000 1.235 336 I HN 0.057 nan 8.210 nan 0.000 0.423 337 G N 2.582 111.147 108.800 -0.392 0.000 2.631 337 G HA2 0.021 3.978 3.960 -0.004 0.000 0.271 337 G HA3 0.021 3.978 3.960 -0.004 0.000 0.271 337 G C 0.396 175.038 174.900 -0.430 0.000 1.302 337 G CA -0.135 44.352 45.100 -1.023 0.000 1.002 337 G HN 0.711 nan 8.290 nan 0.000 0.519 338 D N -1.395 118.783 120.400 -0.370 0.000 2.224 338 D HA -0.004 4.634 4.640 -0.004 0.000 0.205 338 D C 0.384 176.610 176.300 -0.123 0.000 0.965 338 D CA 0.927 54.835 54.000 -0.153 0.000 0.852 338 D CB 0.217 40.967 40.800 -0.082 0.000 0.947 338 D HN -0.114 nan 8.370 nan 0.000 0.494 339 L N 0.013 121.141 121.223 -0.157 0.000 2.371 339 L HA 0.367 4.704 4.340 -0.004 0.000 0.262 339 L C -0.613 176.170 176.870 -0.146 0.000 1.006 339 L CA -1.032 53.741 54.840 -0.112 0.000 0.818 339 L CB 2.630 44.642 42.059 -0.079 0.000 1.354 339 L HN -0.364 nan 8.230 nan 0.000 0.415 340 V N 2.718 122.563 119.914 -0.116 0.000 2.487 340 V HA 0.615 4.733 4.120 -0.004 0.000 0.298 340 V C -0.654 175.340 176.094 -0.166 0.000 1.028 340 V CA -0.727 61.465 62.300 -0.180 0.000 0.860 340 V CB 2.189 33.975 31.823 -0.061 0.000 0.991 340 V HN 0.436 nan 8.190 nan 0.000 0.427 341 V N 6.565 126.324 119.914 -0.259 0.000 2.459 341 V HA 0.535 4.653 4.120 -0.004 0.000 0.295 341 V C -0.253 175.744 176.094 -0.163 0.000 1.029 341 V CA -0.587 61.615 62.300 -0.163 0.000 0.874 341 V CB 1.731 33.475 31.823 -0.132 0.000 0.985 341 V HN 0.622 nan 8.190 nan 0.000 0.438 342 L N 3.850 125.037 121.223 -0.059 0.000 2.322 342 L HA 0.748 5.085 4.340 -0.004 0.000 0.281 342 L C 0.790 177.648 176.870 -0.019 0.000 1.014 342 L CA -0.356 54.478 54.840 -0.010 0.000 0.815 342 L CB 1.695 43.788 42.059 0.057 0.000 1.247 342 L HN 0.772 nan 8.230 nan 0.000 0.421 343 G N 1.595 110.386 108.800 -0.015 0.000 2.425 343 G HA2 0.392 4.349 3.960 -0.004 0.000 0.302 343 G HA3 0.392 4.349 3.960 -0.004 0.000 0.302 343 G C -0.443 174.449 174.900 -0.014 0.000 1.159 343 G CA -0.395 44.690 45.100 -0.025 0.000 0.865 343 G HN 0.618 nan 8.290 nan 0.000 0.515 344 E N -0.270 119.917 120.200 -0.021 0.000 2.397 344 E HA 0.094 4.441 4.350 -0.004 0.000 0.254 344 E C 1.532 178.128 176.600 -0.008 0.000 1.231 344 E CA -0.563 55.830 56.400 -0.013 0.000 0.954 344 E CB 1.160 30.848 29.700 -0.019 0.000 1.024 344 E HN 0.550 nan 8.360 nan 0.000 0.481 345 R N 0.842 121.340 120.500 -0.003 0.000 2.162 345 R HA -0.228 4.109 4.340 -0.004 0.000 0.245 345 R C 1.456 177.756 176.300 0.000 0.000 1.129 345 R CA 1.821 57.922 56.100 0.001 0.000 0.940 345 R CB -0.312 29.989 30.300 0.000 0.000 0.875 345 R HN 0.484 nan 8.270 nan 0.000 0.437 346 L N 0.653 121.872 121.223 -0.007 0.000 2.685 346 L HA 0.210 4.548 4.340 -0.004 0.000 0.233 346 L C -0.203 176.655 176.870 -0.021 0.000 1.173 346 L CA -0.214 54.620 54.840 -0.010 0.000 0.961 346 L CB 0.752 42.805 42.059 -0.011 0.000 1.217 346 L HN 0.088 nan 8.230 nan 0.000 0.478 347 T N 0.677 115.215 114.554 -0.028 0.000 2.863 347 T HA 0.543 4.890 4.350 -0.004 0.000 0.285 347 T C -0.139 174.527 174.700 -0.056 0.000 1.009 347 T CA -0.462 61.608 62.100 -0.051 0.000 0.989 347 T CB 2.745 71.579 68.868 -0.057 0.000 1.004 347 T HN -0.024 nan 8.240 nan 0.000 0.455 348 V N 1.098 120.957 119.914 -0.090 0.000 2.994 348 V HA 0.806 4.923 4.120 -0.004 0.000 0.318 348 V C -0.960 175.036 176.094 -0.162 0.000 1.085 348 V CA -1.237 61.003 62.300 -0.101 0.000 0.998 348 V CB 1.340 33.101 31.823 -0.104 0.000 1.063 348 V HN 0.767 nan 8.190 nan 0.000 0.447 349 L N 2.562 123.701 121.223 -0.141 0.000 2.325 349 L HA 0.854 5.191 4.340 -0.004 0.000 0.281 349 L C 0.633 177.394 176.870 -0.181 0.000 1.004 349 L CA -0.219 54.521 54.840 -0.167 0.000 0.823 349 L CB 1.406 43.414 42.059 -0.084 0.000 1.236 349 L HN 0.980 nan 8.230 nan 0.000 0.415 350 G N 0.613 109.224 108.800 -0.314 0.000 2.705 350 G HA2 0.551 4.508 3.960 -0.004 0.000 0.299 350 G HA3 0.551 4.508 3.960 -0.004 0.000 0.299 350 G C 0.415 175.412 174.900 0.161 0.000 1.315 350 G CA 0.213 45.185 45.100 -0.213 0.000 1.045 350 G HN 0.623 nan 8.290 nan 0.000 0.517 351 S N -0.618 115.376 115.700 0.491 0.000 2.460 351 S HA 0.602 5.070 4.470 -0.004 0.000 0.185 351 S C 0.910 175.758 174.600 0.412 0.000 0.908 351 S CA 0.759 59.180 58.200 0.367 0.000 0.894 351 S CB -0.212 63.153 63.200 0.275 0.000 0.855 351 S HN 1.459 nan 8.310 nan 0.000 0.574 352 A N 0.127 123.168 122.820 0.367 0.000 2.365 352 A HA 0.881 5.199 4.320 -0.004 0.000 0.318 352 A C 0.989 178.576 177.584 0.005 0.000 1.091 352 A CA -0.331 51.800 52.037 0.158 0.000 0.763 352 A CB 1.126 20.160 19.000 0.056 0.000 1.248 352 A HN 0.891 nan 8.150 nan 0.000 0.442 353 A N 0.975 123.453 122.820 -0.570 0.000 1.940 353 A HA -0.142 4.175 4.320 -0.004 0.000 0.219 353 A C 1.330 178.765 177.584 -0.248 0.000 1.176 353 A CA 2.204 53.739 52.037 -0.838 0.000 0.631 353 A CB -0.500 17.912 19.000 -0.981 0.000 0.814 353 A HN 0.778 nan 8.150 nan 0.000 0.446 354 D N -0.402 119.901 120.400 -0.161 0.000 2.218 354 D HA -0.083 4.554 4.640 -0.004 0.000 0.204 354 D C 1.346 177.610 176.300 -0.060 0.000 0.976 354 D CA 1.147 55.094 54.000 -0.087 0.000 0.853 354 D CB -0.158 40.600 40.800 -0.071 0.000 0.939 354 D HN 0.485 nan 8.370 nan 0.000 0.481 355 K N -0.425 119.943 120.400 -0.052 0.000 2.410 355 K HA 0.100 4.418 4.320 -0.004 0.000 0.200 355 K C -0.318 176.130 176.600 -0.255 0.000 1.023 355 K CA -0.025 56.184 56.287 -0.130 0.000 1.149 355 K CB 0.375 32.782 32.500 -0.156 0.000 0.859 355 K HN 0.165 nan 8.250 nan 0.000 0.514 356 H N -0.711 118.368 119.070 0.016 0.000 2.637 356 H HA 0.140 4.694 4.556 -0.004 0.000 0.363 356 H C -1.292 174.055 175.328 0.033 0.000 1.131 356 H CA -1.011 55.073 56.048 0.059 0.000 1.183 356 H CB 1.657 31.520 29.762 0.168 0.000 1.637 356 H HN -0.103 nan 8.280 nan 0.000 0.531 357 D N 3.282 123.767 120.400 0.142 0.000 2.467 357 D HA 0.122 4.759 4.640 -0.004 0.000 0.220 357 D C -0.094 176.265 176.300 0.098 0.000 1.103 357 D CA -0.220 53.828 54.000 0.081 0.000 0.886 357 D CB 0.600 41.417 40.800 0.028 0.000 1.025 357 D HN 0.416 nan 8.370 nan 0.000 0.514 358 L N 2.147 123.428 121.223 0.097 0.000 2.529 358 L HA 0.140 4.477 4.340 -0.004 0.000 0.223 358 L C 2.126 179.025 176.870 0.048 0.000 1.113 358 L CA 0.245 55.135 54.840 0.083 0.000 0.861 358 L CB 0.048 42.167 42.059 0.100 0.000 1.012 358 L HN 0.256 nan 8.230 nan 0.000 0.461 359 S N -0.049 115.673 115.700 0.036 0.000 2.515 359 S HA -0.026 4.442 4.470 -0.004 0.000 0.231 359 S C 2.019 176.624 174.600 0.010 0.000 0.987 359 S CA 0.926 59.138 58.200 0.020 0.000 0.936 359 S CB -0.213 62.995 63.200 0.014 0.000 0.766 359 S HN 0.586 nan 8.310 nan 0.000 0.528 360 G N 1.071 109.876 108.800 0.008 0.000 2.464 360 G HA2 0.102 4.060 3.960 -0.004 0.000 0.217 360 G HA3 0.102 4.060 3.960 -0.004 0.000 0.217 360 G C 0.410 175.302 174.900 -0.014 0.000 1.138 360 G CA -0.189 44.904 45.100 -0.012 0.000 0.793 360 G HN 0.412 nan 8.290 nan 0.000 0.539 361 L N 2.721 123.946 121.223 0.003 0.000 2.638 361 L HA 0.087 4.425 4.340 -0.004 0.000 0.273 361 L C 1.778 178.646 176.870 -0.003 0.000 1.147 361 L CA 0.062 54.903 54.840 0.001 0.000 0.941 361 L CB 0.454 42.523 42.059 0.016 0.000 1.251 361 L HN 0.182 nan 8.230 nan 0.000 0.479 362 T N -0.906 113.640 114.554 -0.013 0.000 3.057 362 T HA 0.159 4.507 4.350 -0.004 0.000 0.254 362 T C 0.491 175.185 174.700 -0.011 0.000 1.094 362 T CA 0.147 62.242 62.100 -0.008 0.000 1.088 362 T CB 0.140 69.005 68.868 -0.005 0.000 0.934 362 T HN 0.391 nan 8.240 nan 0.000 0.497 363 V N -2.571 117.329 119.914 -0.024 0.000 3.130 363 V HA 0.745 4.863 4.120 -0.004 0.000 0.310 363 V C -3.201 172.882 176.094 -0.018 0.000 1.158 363 V CA -3.124 59.158 62.300 -0.030 0.000 1.029 363 V CB 1.277 33.055 31.823 -0.076 0.000 1.057 363 V HN -0.194 nan 8.190 nan 0.000 0.436 364 P HA 0.262 nan 4.420 nan 0.000 0.265 364 P C -0.438 176.867 177.300 0.009 0.000 1.193 364 P CA -0.032 63.069 63.100 0.002 0.000 0.765 364 P CB 0.343 32.045 31.700 0.005 0.000 0.823 365 L N 4.629 125.866 121.223 0.024 0.000 2.490 365 L HA 0.134 4.472 4.340 -0.004 0.000 0.274 365 L C 0.240 177.150 176.870 0.067 0.000 1.201 365 L CA 0.860 55.732 54.840 0.052 0.000 0.869 365 L CB -0.086 42.002 42.059 0.048 0.000 1.123 365 L HN 0.323 nan 8.230 nan 0.000 0.484 366 R N 4.081 124.654 120.500 0.121 0.000 2.538 366 R HA 0.617 4.954 4.340 -0.004 0.000 0.292 366 R C -0.990 175.435 176.300 0.207 0.000 1.008 366 R CA -0.616 55.553 56.100 0.114 0.000 0.896 366 R CB 1.890 32.232 30.300 0.070 0.000 1.187 366 R HN 0.746 nan 8.270 nan 0.000 0.440 367 S N 0.458 116.255 115.700 0.162 0.000 2.880 367 S HA 0.615 5.083 4.470 -0.004 0.000 0.308 367 S C -1.586 173.135 174.600 0.202 0.000 1.195 367 S CA -0.634 57.700 58.200 0.223 0.000 0.866 367 S CB 1.061 64.371 63.200 0.183 0.000 1.254 367 S HN 0.840 nan 8.310 nan 0.000 0.571 368 H N -2.656 116.492 119.070 0.130 0.000 2.984 368 H HA 0.806 5.360 4.556 -0.004 0.000 0.277 368 H C 0.423 175.782 175.328 0.051 0.000 1.502 368 H CA -0.298 55.783 56.048 0.055 0.000 1.195 368 H CB 0.780 30.538 29.762 -0.007 0.000 1.866 368 H HN 1.126 nan 8.280 nan 0.000 0.594 369 G N -1.385 107.401 108.800 -0.022 0.000 2.905 369 G HA2 0.036 3.994 3.960 -0.004 0.000 0.196 369 G HA3 0.036 3.994 3.960 -0.004 0.000 0.196 369 G C 0.578 175.256 174.900 -0.371 0.000 1.044 369 G CA 0.004 44.858 45.100 -0.410 0.000 0.778 369 G HN 1.042 nan 8.290 nan 0.000 0.474 370 G N -0.266 108.454 108.800 -0.133 0.000 2.531 370 G HA2 0.536 4.494 3.960 -0.004 0.000 0.281 370 G HA3 0.536 4.494 3.960 -0.004 0.000 0.281 370 G C 1.207 176.047 174.900 -0.101 0.000 1.382 370 G CA 0.593 45.635 45.100 -0.096 0.000 1.045 370 G HN 0.663 nan 8.290 nan 0.000 0.533 371 V N 0.706 120.589 119.914 -0.052 0.000 2.667 371 V HA -0.119 3.998 4.120 -0.004 0.000 0.252 371 V C 2.873 178.969 176.094 0.004 0.000 1.065 371 V CA 2.176 64.465 62.300 -0.019 0.000 1.083 371 V CB -0.212 31.637 31.823 0.042 0.000 0.692 371 V HN 0.746 nan 8.190 nan 0.000 0.468 372 S N -0.177 115.529 115.700 0.009 0.000 2.607 372 S HA -0.017 4.451 4.470 -0.004 0.000 0.224 372 S C 1.024 175.643 174.600 0.030 0.000 0.969 372 S CA 0.561 58.772 58.200 0.019 0.000 0.927 372 S CB -0.172 63.038 63.200 0.017 0.000 0.772 372 S HN 0.644 nan 8.310 nan 0.000 0.533 373 E N 0.352 120.573 120.200 0.035 0.000 2.734 373 E HA 0.236 4.583 4.350 -0.004 0.000 0.211 373 E C 1.267 177.901 176.600 0.057 0.000 0.991 373 E CA -0.119 56.322 56.400 0.069 0.000 1.065 373 E CB 0.288 30.065 29.700 0.128 0.000 1.047 373 E HN 0.581 nan 8.360 nan 0.000 0.470 374 Q N 0.571 120.387 119.800 0.028 0.000 2.163 374 Q HA 0.036 4.373 4.340 -0.004 0.000 0.198 374 Q C 0.208 176.223 176.000 0.025 0.000 0.954 374 Q CA 0.687 56.502 55.803 0.020 0.000 0.851 374 Q CB 0.438 29.182 28.738 0.011 0.000 0.928 374 Q HN -0.116 nan 8.270 nan 0.000 0.459 375 K N 1.663 122.077 120.400 0.024 0.000 2.416 375 K HA 0.126 4.443 4.320 -0.004 0.000 0.283 375 K C -0.389 176.223 176.600 0.019 0.000 1.037 375 K CA 0.069 56.366 56.287 0.017 0.000 0.995 375 K CB 0.890 33.398 32.500 0.013 0.000 0.938 375 K HN 0.168 nan 8.250 nan 0.000 0.475 376 V N 0.634 120.555 119.914 0.011 0.000 3.007 376 V HA 0.686 4.803 4.120 -0.004 0.000 0.311 376 V C -2.759 173.333 176.094 -0.002 0.000 1.120 376 V CA -2.518 59.787 62.300 0.008 0.000 0.980 376 V CB 2.307 34.131 31.823 0.001 0.000 1.033 376 V HN 0.483 nan 8.190 nan 0.000 0.429 377 P HA 0.667 nan 4.420 nan 0.000 0.281 377 P C -1.377 175.893 177.300 -0.051 0.000 1.264 377 P CA -0.606 62.481 63.100 -0.021 0.000 0.824 377 P CB 1.449 33.138 31.700 -0.019 0.000 1.092 378 L N 1.923 123.109 121.223 -0.062 0.000 2.457 378 L HA 0.468 4.805 4.340 -0.004 0.000 0.266 378 L C -0.333 176.417 176.870 -0.200 0.000 0.979 378 L CA 0.063 54.828 54.840 -0.126 0.000 0.857 378 L CB 1.049 43.132 42.059 0.040 0.000 1.213 378 L HN 0.242 nan 8.230 nan 0.000 0.418 379 I N 2.975 123.273 120.570 -0.454 0.000 2.433 379 I HA 0.526 4.694 4.170 -0.004 0.000 0.292 379 I C -0.947 174.787 176.117 -0.638 0.000 1.001 379 I CA -0.442 60.630 61.300 -0.380 0.000 1.119 379 I CB 1.572 39.405 38.000 -0.277 0.000 1.289 379 I HN 0.268 nan 8.210 nan 0.000 0.438 380 F N 3.439 123.350 119.950 -0.065 0.000 2.563 380 F HA 0.330 4.853 4.527 -0.005 0.000 0.316 380 F C 0.834 176.634 175.800 0.000 0.000 1.076 380 F CA -0.943 57.051 58.000 -0.011 0.000 0.921 380 F CB 1.236 40.247 39.000 0.018 0.000 1.209 380 F HN 0.485 nan 8.300 nan 0.000 0.462 381 N N 0.873 119.751 118.700 0.296 0.000 2.295 381 N HA 0.190 4.928 4.740 -0.004 0.000 0.221 381 N C -0.085 175.710 175.510 0.475 0.000 1.129 381 N CA -0.045 53.240 53.050 0.393 0.000 0.836 381 N CB 0.030 38.867 38.487 0.582 0.000 1.040 381 N HN 0.404 nan 8.380 nan 0.000 0.494 382 R N -0.124 120.575 120.500 0.332 0.000 2.869 382 R HA 0.495 4.832 4.340 -0.004 0.000 0.263 382 R C -0.683 175.703 176.300 0.144 0.000 1.066 382 R CA -0.660 55.589 56.100 0.249 0.000 0.960 382 R CB 1.007 31.428 30.300 0.202 0.000 1.221 382 R HN -0.062 nan 8.270 nan 0.000 0.474 383 K N 1.360 121.816 120.400 0.093 0.000 2.138 383 K HA 0.518 4.836 4.320 -0.004 0.000 0.263 383 K C -0.280 176.309 176.600 -0.018 0.000 0.965 383 K CA -0.473 55.833 56.287 0.031 0.000 0.868 383 K CB 1.263 33.786 32.500 0.039 0.000 1.083 383 K HN 0.390 nan 8.250 nan 0.000 0.443 384 L N 1.101 122.284 121.223 -0.067 0.000 2.304 384 L HA 0.643 4.980 4.340 -0.004 0.000 0.268 384 L C 0.128 176.978 176.870 -0.033 0.000 1.010 384 L CA -1.324 53.462 54.840 -0.090 0.000 0.813 384 L CB 1.628 43.556 42.059 -0.219 0.000 1.315 384 L HN 0.368 nan 8.230 nan 0.000 0.445 385 V N -3.065 116.851 119.914 0.004 0.000 3.130 385 V HA 0.885 5.002 4.120 -0.004 0.000 0.310 385 V C 0.306 176.463 176.094 0.105 0.000 1.158 385 V CA -0.043 62.270 62.300 0.021 0.000 1.029 385 V CB 1.379 33.197 31.823 -0.009 0.000 1.057 385 V HN 0.982 nan 8.190 nan 0.000 0.436 386 G N 1.504 110.349 108.800 0.075 0.000 2.246 386 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.273 386 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.273 386 G C -0.365 174.640 174.900 0.177 0.000 1.055 386 G CA 0.510 45.680 45.100 0.117 0.000 0.851 386 G HN 1.220 nan 8.290 nan 0.000 0.500 387 L N 0.969 122.235 121.223 0.072 0.000 2.261 387 L HA 0.367 4.704 4.340 -0.004 0.000 0.289 387 L C 0.339 177.211 176.870 0.004 0.000 1.059 387 L CA -1.148 53.696 54.840 0.007 0.000 0.816 387 L CB 0.565 42.604 42.059 -0.033 0.000 1.191 387 L HN 0.044 nan 8.230 nan 0.000 0.431 393 L N 4.265 125.447 121.223 -0.067 0.000 2.305 393 L HA 0.493 4.830 4.340 -0.004 0.000 0.281 393 L C -0.140 176.637 176.870 -0.154 0.000 1.085 393 L CA 0.129 54.908 54.840 -0.102 0.000 0.813 393 L CB 0.626 42.646 42.059 -0.064 0.000 1.157 393 L HN 0.356 nan 8.230 nan 0.000 0.436 394 R N 2.541 122.869 120.500 -0.287 0.000 2.787 394 R HA 0.329 4.667 4.340 -0.004 0.000 0.271 394 R C 0.857 176.944 176.300 -0.355 0.000 0.993 394 R CA -0.679 55.145 56.100 -0.461 0.000 0.993 394 R CB 0.642 30.228 30.300 -1.190 0.000 1.155 394 R HN 0.706 nan 8.270 nan 0.000 0.486 395 N N 1.378 119.945 118.700 -0.222 0.000 2.309 395 N HA -0.160 4.577 4.740 -0.004 0.000 0.182 395 N C 1.149 176.674 175.510 0.025 0.000 1.018 395 N CA 1.284 54.305 53.050 -0.049 0.000 0.876 395 N CB -0.487 38.025 38.487 0.042 0.000 0.972 395 N HN 0.633 nan 8.380 nan 0.000 0.434 396 F N -0.815 119.196 119.950 0.101 0.000 2.804 396 F HA 0.403 4.928 4.527 -0.003 0.000 0.303 396 F C 0.457 176.338 175.800 0.135 0.000 1.154 396 F CA -0.564 57.504 58.000 0.114 0.000 1.401 396 F CB -0.207 38.858 39.000 0.110 0.000 1.106 396 F HN -0.205 nan 8.300 nan 0.000 0.568 397 D N 0.773 121.173 120.400 -0.001 0.000 2.339 397 D HA 0.056 4.694 4.640 -0.004 0.000 0.217 397 D C 2.230 178.632 176.300 0.170 0.000 1.050 397 D CA 0.252 54.300 54.000 0.080 0.000 0.856 397 D CB 0.080 40.837 40.800 -0.072 0.000 0.922 397 D HN 0.473 nan 8.370 nan 0.000 0.518 398 I N 0.567 121.256 120.570 0.198 0.000 2.163 398 I HA -0.279 3.889 4.170 -0.004 0.000 0.243 398 I C 1.987 178.314 176.117 0.350 0.000 1.085 398 I CA 1.141 62.606 61.300 0.275 0.000 1.347 398 I CB 0.189 38.300 38.000 0.185 0.000 1.044 398 I HN -0.096 nan 8.210 nan 0.000 0.408 399 I N 0.656 121.429 120.570 0.338 0.000 2.226 399 I HA -0.323 3.845 4.170 -0.004 0.000 0.245 399 I C 2.211 178.601 176.117 0.454 0.000 1.100 399 I CA 1.636 63.165 61.300 0.381 0.000 1.374 399 I CB -0.574 37.573 38.000 0.244 0.000 1.057 399 I HN 0.358 nan 8.210 nan 0.000 0.413 400 D N 1.398 122.089 120.400 0.484 0.000 2.103 400 D HA -0.214 4.424 4.640 -0.004 0.000 0.190 400 D C 2.182 178.677 176.300 0.325 0.000 0.997 400 D CA 1.865 56.103 54.000 0.396 0.000 0.833 400 D CB -0.274 40.665 40.800 0.232 0.000 0.961 400 D HN 0.251 nan 8.370 nan 0.000 0.447 401 L N 0.040 121.381 121.223 0.197 0.000 2.042 401 L HA -0.135 4.203 4.340 -0.004 0.000 0.210 401 L C 2.700 179.658 176.870 0.146 0.000 1.076 401 L CA 1.370 56.247 54.840 0.061 0.000 0.749 401 L CB -0.656 41.311 42.059 -0.154 0.000 0.893 401 L HN 0.085 nan 8.230 nan 0.000 0.432 402 A N -0.297 122.713 122.820 0.317 0.000 2.015 402 A HA -0.047 4.270 4.320 -0.004 0.000 0.219 402 A C 2.178 179.931 177.584 0.281 0.000 1.163 402 A CA 1.296 53.541 52.037 0.347 0.000 0.646 402 A CB -0.382 18.875 19.000 0.427 0.000 0.806 402 A HN 0.425 nan 8.150 nan 0.000 0.448 403 L N -1.585 119.820 121.223 0.304 0.000 2.515 403 L HA 0.138 4.475 4.340 -0.004 0.000 0.223 403 L C 1.393 178.366 176.870 0.171 0.000 1.079 403 L CA 0.288 55.283 54.840 0.260 0.000 0.857 403 L CB -0.037 42.217 42.059 0.325 0.000 1.050 403 L HN 0.244 nan 8.230 nan 0.000 0.476 404 N N -1.914 116.886 118.700 0.167 0.000 2.317 404 N HA 0.057 4.794 4.740 -0.004 0.000 0.199 404 N C 1.022 176.461 175.510 -0.118 0.000 1.145 404 N CA 0.397 53.461 53.050 0.023 0.000 0.882 404 N CB 0.378 38.853 38.487 -0.019 0.000 1.113 404 N HN 0.296 nan 8.380 nan 0.000 0.486 405 H N 0.168 119.222 119.070 -0.026 0.000 2.507 405 H HA 0.207 4.760 4.556 -0.004 0.000 0.294 405 H C -0.212 175.063 175.328 -0.087 0.000 1.064 405 H CA -0.446 55.559 56.048 -0.072 0.000 1.138 405 H CB 0.800 30.491 29.762 -0.118 0.000 1.515 405 H HN -0.035 nan 8.280 nan 0.000 0.547 406 L N 1.473 122.707 121.223 0.019 0.000 2.380 406 L HA 0.239 4.576 4.340 -0.004 0.000 0.273 406 L C 0.907 177.779 176.870 0.003 0.000 1.138 406 L CA -0.025 54.822 54.840 0.012 0.000 0.832 406 L CB 0.652 42.737 42.059 0.044 0.000 1.124 406 L HN 0.199 nan 8.230 nan 0.000 0.454 407 A N 0.000 122.825 122.820 0.008 0.000 2.254 407 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 407 A CA 0.000 52.043 52.037 0.010 0.000 0.836 407 A CB 0.000 19.008 19.000 0.013 0.000 0.831 407 A HN 0.000 nan 8.150 nan 0.000 0.486