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 1knx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKLLVKELI EQFQDCVNLI DGHTNTSNVI RVPGLKRVVF EMLGLFSSQI DATA SEQUENCE GSVAILGKRE FGFLSQKTLV EQQQILHNLL KLNPPAIILT KSFTDPTVLL DATA SEQUENCE QVNQTYQVPI LKTDFFSTEL SFTVETYINE QFATVAQIHG VLLEVFGVGV DATA SEQUENCE LLTGRSGIGK SECALDLINK NHLFVGDDAI EIYRLGNRLF GRAQEVAKKF DATA SEQUENCE MEIRGLGIIN VERFYGLQIT KQRTEIQLMV NLLSXXXXXX XXXXXLGTEL DATA SEQUENCE KKQRLLGVDL SFYEIPISPG RKTSEIIESA VIDFKLKHSG YNSALDFIEN DATA SEQUENCE QKAILKRKKD E 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 K N 3.454 123.785 120.400 -0.115 0.000 2.297 2 K HA 0.416 4.736 4.320 0.000 0.000 0.286 2 K C -0.232 176.297 176.600 -0.119 0.000 1.053 2 K CA -0.051 56.176 56.287 -0.099 0.000 0.940 2 K CB -0.007 32.438 32.500 -0.092 0.000 1.019 2 K HN 0.723 nan 8.250 nan 0.000 0.475 3 K N 1.703 122.058 120.400 -0.075 0.000 2.513 3 K HA -0.005 4.316 4.320 0.000 0.000 0.275 3 K C -0.225 176.335 176.600 -0.067 0.000 1.025 3 K CA -0.060 56.192 56.287 -0.058 0.000 1.125 3 K CB 0.025 32.511 32.500 -0.024 0.000 0.843 3 K HN 0.539 nan 8.250 nan 0.000 0.486 4 L N 5.664 126.844 121.223 -0.072 0.000 2.272 4 L HA 0.365 4.705 4.340 0.000 0.000 0.289 4 L C -0.968 175.920 176.870 0.029 0.000 1.032 4 L CA -0.856 53.958 54.840 -0.042 0.000 0.810 4 L CB 0.624 42.623 42.059 -0.100 0.000 1.205 4 L HN 0.675 nan 8.230 nan 0.000 0.422 5 L N 4.423 125.673 121.223 0.044 0.000 2.322 5 L HA 0.410 4.750 4.340 0.000 0.000 0.269 5 L C 1.158 178.066 176.870 0.063 0.000 1.012 5 L CA -0.928 53.941 54.840 0.048 0.000 0.815 5 L CB 1.818 43.896 42.059 0.033 0.000 1.295 5 L HN 0.355 nan 8.230 nan 0.000 0.438 6 V N 0.990 120.933 119.914 0.048 0.000 2.392 6 V HA -0.280 3.840 4.120 0.000 0.000 0.249 6 V C 2.384 178.500 176.094 0.037 0.000 1.059 6 V CA 2.345 64.668 62.300 0.039 0.000 1.051 6 V CB -1.035 30.797 31.823 0.015 0.000 0.658 6 V HN 0.948 nan 8.190 nan 0.000 0.455 7 K N 0.565 120.984 120.400 0.032 0.000 2.057 7 K HA -0.223 4.097 4.320 0.000 0.000 0.207 7 K C 1.950 178.571 176.600 0.034 0.000 1.049 7 K CA 1.909 58.211 56.287 0.025 0.000 0.931 7 K CB -0.378 32.134 32.500 0.020 0.000 0.714 7 K HN 0.344 nan 8.250 nan 0.000 0.440 8 E N 1.230 121.461 120.200 0.052 0.000 2.070 8 E HA -0.127 4.223 4.350 0.000 0.000 0.197 8 E C 1.991 178.641 176.600 0.084 0.000 1.004 8 E CA 1.432 57.874 56.400 0.069 0.000 0.805 8 E CB -0.197 29.567 29.700 0.107 0.000 0.744 8 E HN 0.258 nan 8.360 nan 0.000 0.451 9 L N 0.169 121.473 121.223 0.136 0.000 2.012 9 L HA -0.229 4.111 4.340 0.000 0.000 0.210 9 L C 2.317 179.275 176.870 0.147 0.000 1.073 9 L CA 1.208 56.157 54.840 0.182 0.000 0.748 9 L CB -0.377 41.774 42.059 0.153 0.000 0.891 9 L HN 0.253 nan 8.230 nan 0.000 0.431 10 I N -0.376 120.234 120.570 0.067 0.000 2.099 10 I HA -0.327 3.844 4.170 0.000 0.000 0.239 10 I C 2.555 178.677 176.117 0.008 0.000 1.066 10 I CA 1.506 62.826 61.300 0.034 0.000 1.324 10 I CB -0.400 37.603 38.000 0.005 0.000 1.037 10 I HN 0.275 nan 8.210 nan 0.000 0.401 11 E N 0.997 121.189 120.200 -0.013 0.000 2.171 11 E HA -0.304 4.046 4.350 0.000 0.000 0.197 11 E C 2.032 178.559 176.600 -0.121 0.000 0.997 11 E CA 1.587 57.956 56.400 -0.050 0.000 0.810 11 E CB -0.125 29.553 29.700 -0.037 0.000 0.738 11 E HN 0.302 nan 8.360 nan 0.000 0.467 12 Q N -1.473 118.224 119.800 -0.172 0.000 2.432 12 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 12 Q C -0.134 175.402 176.000 -0.775 0.000 0.945 12 Q CA 0.622 56.143 55.803 -0.470 0.000 0.924 12 Q CB 0.202 28.540 28.738 -0.668 0.000 1.016 12 Q HN 0.311 nan 8.270 nan 0.000 0.503 13 F N -0.591 119.236 119.950 -0.206 0.000 2.619 13 F HA 0.275 4.802 4.527 0.000 0.000 0.382 13 F C 0.862 176.563 175.800 -0.166 0.000 1.466 13 F CA -0.397 57.489 58.000 -0.190 0.000 1.137 13 F CB 0.542 39.419 39.000 -0.205 0.000 1.205 13 F HN -0.049 nan 8.300 nan 0.000 0.525 14 Q N 0.608 120.379 119.800 -0.048 0.000 2.226 14 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 14 Q C 1.866 177.829 176.000 -0.062 0.000 0.975 14 Q CA 1.747 57.520 55.803 -0.051 0.000 0.866 14 Q CB -0.130 28.572 28.738 -0.059 0.000 0.915 14 Q HN 0.590 nan 8.270 nan 0.000 0.440 15 D N -0.090 120.269 120.400 -0.068 0.000 2.264 15 D HA -0.133 4.507 4.640 0.000 0.000 0.208 15 D C 1.451 177.672 176.300 -0.131 0.000 0.966 15 D CA 1.320 55.278 54.000 -0.069 0.000 0.864 15 D CB -0.021 40.757 40.800 -0.037 0.000 0.933 15 D HN 0.464 nan 8.370 nan 0.000 0.499 16 C N -1.238 117.938 119.300 -0.206 0.000 3.865 16 C HA 0.614 5.074 4.460 0.000 0.000 0.297 16 C C -0.173 174.593 174.990 -0.373 0.000 1.758 16 C CA -0.768 57.986 59.018 -0.440 0.000 1.778 16 C CB -0.304 26.817 27.740 -1.033 0.000 3.158 16 C HN -0.004 nan 8.230 nan 0.000 0.598 17 V N 2.867 122.662 119.914 -0.200 0.000 2.760 17 V HA 0.595 4.715 4.120 0.000 0.000 0.309 17 V C -1.519 174.515 176.094 -0.099 0.000 1.077 17 V CA -0.198 62.008 62.300 -0.158 0.000 0.910 17 V CB 2.009 33.757 31.823 -0.126 0.000 1.008 17 V HN 0.429 nan 8.190 nan 0.000 0.424 18 N N 2.657 121.301 118.700 -0.093 0.000 2.249 18 N HA 0.529 5.269 4.740 0.000 0.000 0.296 18 N C -1.189 174.282 175.510 -0.065 0.000 1.051 18 N CA -0.530 52.483 53.050 -0.062 0.000 0.815 18 N CB 2.897 41.354 38.487 -0.051 0.000 1.487 18 N HN 0.647 nan 8.380 nan 0.000 0.475 19 L N 3.021 124.211 121.223 -0.056 0.000 2.281 19 L HA 0.402 4.742 4.340 0.000 0.000 0.285 19 L C 0.974 177.786 176.870 -0.096 0.000 1.074 19 L CA 0.131 54.906 54.840 -0.108 0.000 0.817 19 L CB 0.080 42.066 42.059 -0.121 0.000 1.168 19 L HN 0.677 nan 8.230 nan 0.000 0.434 20 I N 0.042 120.534 120.570 -0.131 0.000 4.154 20 I HA 0.539 4.709 4.170 0.000 0.000 0.334 20 I C -0.375 175.696 176.117 -0.076 0.000 1.371 20 I CA -0.062 61.218 61.300 -0.034 0.000 1.110 20 I CB 0.405 38.403 38.000 -0.003 0.000 1.085 20 I HN 0.476 nan 8.210 nan 0.000 0.398 21 D N 0.292 120.474 120.400 -0.363 0.000 2.742 21 D HA 0.356 4.996 4.640 0.000 0.000 0.262 21 D C 0.378 176.472 176.300 -0.342 0.000 1.240 21 D CA 0.657 54.498 54.000 -0.266 0.000 0.752 21 D CB 1.803 42.574 40.800 -0.048 0.000 1.290 21 D HN 0.169 nan 8.370 nan 0.000 0.420 22 G N 0.823 109.549 108.800 -0.123 0.000 2.160 22 G HA2 -0.336 3.624 3.960 0.000 0.000 0.251 22 G HA3 -0.336 3.624 3.960 0.000 0.000 0.251 22 G C 0.867 175.723 174.900 -0.074 0.000 1.008 22 G CA 1.217 46.280 45.100 -0.061 0.000 0.724 22 G HN 0.656 nan 8.290 nan 0.000 0.514 23 H N 0.232 119.308 119.070 0.009 0.000 2.437 23 H HA -0.128 4.428 4.556 0.000 0.000 0.296 23 H C 2.839 178.172 175.328 0.008 0.000 1.121 23 H CA 2.581 58.633 56.048 0.006 0.000 1.255 23 H CB -0.110 29.655 29.762 0.004 0.000 1.366 23 H HN 0.651 nan 8.280 nan 0.000 0.512 24 T N -2.659 111.970 114.554 0.125 0.000 3.129 24 T HA 0.043 4.393 4.350 0.000 0.000 0.251 24 T C 0.959 175.688 174.700 0.047 0.000 1.117 24 T CA 0.103 62.248 62.100 0.075 0.000 1.034 24 T CB 0.085 68.991 68.868 0.064 0.000 0.968 24 T HN 0.238 nan 8.240 nan 0.000 0.526 25 N N 1.531 120.251 118.700 0.035 0.000 2.351 25 N HA 0.097 4.837 4.740 0.000 0.000 0.254 25 N C 1.297 176.814 175.510 0.013 0.000 1.241 25 N CA 0.431 53.495 53.050 0.024 0.000 0.883 25 N CB 0.864 39.365 38.487 0.025 0.000 1.202 25 N HN 0.652 nan 8.380 nan 0.000 0.512 26 T N -2.579 111.983 114.554 0.012 0.000 3.163 26 T HA -0.060 4.290 4.350 0.000 0.000 0.260 26 T C 1.518 176.228 174.700 0.017 0.000 1.156 26 T CA 0.570 62.674 62.100 0.007 0.000 1.072 26 T CB -0.265 68.608 68.868 0.009 0.000 0.937 26 T HN 0.074 nan 8.240 nan 0.000 0.528 27 S N 0.368 116.080 115.700 0.020 0.000 2.593 27 S HA 0.150 4.620 4.470 0.000 0.000 0.217 27 S C 0.416 175.030 174.600 0.023 0.000 0.966 27 S CA -0.776 57.436 58.200 0.021 0.000 0.914 27 S CB -0.729 62.484 63.200 0.021 0.000 0.776 27 S HN 0.626 nan 8.310 nan 0.000 0.523 28 N N 2.038 120.752 118.700 0.023 0.000 2.492 28 N HA 0.298 5.038 4.740 0.000 0.000 0.260 28 N C -0.124 175.406 175.510 0.033 0.000 1.215 28 N CA -0.279 52.787 53.050 0.026 0.000 0.923 28 N CB 1.072 39.571 38.487 0.021 0.000 1.092 28 N HN 0.295 nan 8.380 nan 0.000 0.448 29 V N 0.819 120.756 119.914 0.038 0.000 2.644 29 V HA 0.496 4.616 4.120 0.000 0.000 0.295 29 V C 0.037 176.174 176.094 0.072 0.000 1.053 29 V CA -0.732 61.599 62.300 0.051 0.000 0.987 29 V CB 0.951 32.802 31.823 0.047 0.000 1.006 29 V HN 0.454 nan 8.190 nan 0.000 0.472 30 I N 4.715 125.353 120.570 0.114 0.000 2.312 30 I HA 0.506 4.676 4.170 0.000 0.000 0.290 30 I C 1.045 177.332 176.117 0.284 0.000 1.008 30 I CA -0.381 61.020 61.300 0.169 0.000 1.226 30 I CB 1.474 39.604 38.000 0.216 0.000 1.371 30 I HN 0.725 nan 8.210 nan 0.000 0.468 31 R N 3.795 124.392 120.500 0.162 0.000 2.308 31 R HA 0.307 4.647 4.340 0.000 0.000 0.202 31 R C -0.372 175.872 176.300 -0.094 0.000 0.898 31 R CA 0.199 56.397 56.100 0.163 0.000 1.046 31 R CB 0.751 31.093 30.300 0.071 0.000 1.026 31 R HN 0.371 nan 8.270 nan 0.000 0.512 32 V N 2.965 122.697 119.914 -0.304 0.000 2.709 32 V HA 0.321 4.441 4.120 0.000 0.000 0.308 32 V C -2.187 173.471 176.094 -0.728 0.000 1.062 32 V CA -2.277 59.674 62.300 -0.582 0.000 0.901 32 V CB 2.600 34.256 31.823 -0.279 0.000 1.003 32 V HN -0.043 nan 8.190 nan 0.000 0.425 33 P HA 0.326 nan 4.420 nan 0.000 0.286 33 P C 0.264 177.436 177.300 -0.212 0.000 1.293 33 P CA 0.632 63.434 63.100 -0.496 0.000 0.770 33 P CB 0.564 32.033 31.700 -0.386 0.000 1.206 34 G N -1.036 107.708 108.800 -0.093 0.000 2.881 34 G HA2 -0.199 3.761 3.960 0.000 0.000 0.681 34 G HA3 -0.199 3.761 3.960 0.000 0.000 0.681 34 G C -0.560 174.303 174.900 -0.062 0.000 1.567 34 G CA -0.564 44.499 45.100 -0.061 0.000 1.013 34 G HN 0.529 nan 8.290 nan 0.000 0.580 35 L N 1.627 122.819 121.223 -0.052 0.000 2.385 35 L HA 0.265 4.605 4.340 0.000 0.000 0.285 35 L C 1.262 178.094 176.870 -0.063 0.000 1.125 35 L CA -0.413 54.391 54.840 -0.060 0.000 0.890 35 L CB 0.578 42.601 42.059 -0.060 0.000 1.251 35 L HN 0.636 nan 8.230 nan 0.000 0.445 36 K N 3.095 123.452 120.400 -0.072 0.000 2.436 36 K HA 0.107 4.427 4.320 0.000 0.000 0.275 36 K C -0.068 176.492 176.600 -0.067 0.000 0.999 36 K CA -0.300 55.943 56.287 -0.074 0.000 0.980 36 K CB 0.618 33.069 32.500 -0.082 0.000 0.919 36 K HN 0.322 nan 8.250 nan 0.000 0.484 37 R N 2.479 122.940 120.500 -0.064 0.000 2.346 37 R HA 0.202 4.542 4.340 0.000 0.000 0.311 37 R C -0.748 175.516 176.300 -0.060 0.000 0.983 37 R CA -0.450 55.615 56.100 -0.059 0.000 0.880 37 R CB 1.440 31.706 30.300 -0.057 0.000 1.100 37 R HN 0.476 nan 8.270 nan 0.000 0.453 38 V N 2.363 122.245 119.914 -0.054 0.000 2.737 38 V HA 0.239 4.359 4.120 0.000 0.000 0.320 38 V C 0.497 176.572 176.094 -0.032 0.000 1.174 38 V CA -0.446 61.831 62.300 -0.038 0.000 1.355 38 V CB 0.661 32.466 31.823 -0.031 0.000 1.558 38 V HN 0.513 nan 8.190 nan 0.000 0.618 39 V N -0.339 119.525 119.914 -0.083 0.000 2.488 39 V HA -0.057 4.063 4.120 0.000 0.000 0.246 39 V C 2.109 178.131 176.094 -0.119 0.000 1.046 39 V CA 1.982 64.188 62.300 -0.157 0.000 1.053 39 V CB -0.740 30.915 31.823 -0.281 0.000 0.679 39 V HN 0.599 nan 8.190 nan 0.000 0.458 40 F N 1.458 121.352 119.950 -0.095 0.000 2.069 40 F HA -0.198 4.329 4.527 0.000 0.000 0.298 40 F C 2.781 178.622 175.800 0.069 0.000 1.113 40 F CA 1.863 59.849 58.000 -0.025 0.000 1.214 40 F CB -0.174 38.700 39.000 -0.209 0.000 0.978 40 F HN 0.252 nan 8.300 nan 0.000 0.474 41 E N 0.111 120.453 120.200 0.237 0.000 2.152 41 E HA -0.199 4.151 4.350 0.000 0.000 0.192 41 E C 2.125 178.805 176.600 0.135 0.000 0.983 41 E CA 1.005 57.519 56.400 0.190 0.000 0.818 41 E CB -0.896 28.878 29.700 0.123 0.000 0.758 41 E HN 0.464 nan 8.360 nan 0.000 0.467 42 M N 0.207 119.867 119.600 0.101 0.000 2.065 42 M HA -0.154 4.326 4.480 0.000 0.000 0.259 42 M C 1.842 178.229 176.300 0.145 0.000 1.069 42 M CA 1.351 56.718 55.300 0.112 0.000 1.110 42 M CB -0.181 32.483 32.600 0.108 0.000 1.328 42 M HN 0.075 nan 8.290 nan 0.000 0.405 43 L N -0.080 121.221 121.223 0.130 0.000 2.551 43 L HA 0.080 4.420 4.340 0.000 0.000 0.228 43 L C 1.083 178.037 176.870 0.139 0.000 1.153 43 L CA 0.971 55.896 54.840 0.142 0.000 0.851 43 L CB -1.189 40.923 42.059 0.088 0.000 0.959 43 L HN 0.562 nan 8.230 nan 0.000 0.451 44 G N -0.847 108.043 108.800 0.150 0.000 2.470 44 G HA2 -0.224 3.736 3.960 0.000 0.000 0.286 44 G HA3 -0.224 3.736 3.960 0.000 0.000 0.286 44 G C 0.297 175.288 174.900 0.152 0.000 1.115 44 G CA 0.246 45.430 45.100 0.139 0.000 1.122 44 G HN 0.210 nan 8.290 nan 0.000 0.522 45 L N -1.104 120.258 121.223 0.232 0.000 2.663 45 L HA 0.568 4.908 4.340 0.000 0.000 0.218 45 L C 0.888 177.840 176.870 0.136 0.000 1.043 45 L CA 0.636 55.612 54.840 0.228 0.000 0.876 45 L CB -0.079 42.240 42.059 0.434 0.000 1.263 45 L HN 0.311 nan 8.230 nan 0.000 0.486 46 F N -0.173 119.804 119.950 0.045 0.000 2.422 46 F HA 0.405 4.932 4.527 0.000 0.000 0.333 46 F C 1.107 176.907 175.800 0.000 0.000 1.095 46 F CA -0.485 57.502 58.000 -0.021 0.000 1.038 46 F CB 1.615 40.578 39.000 -0.061 0.000 1.156 46 F HN -0.079 nan 8.300 nan 0.000 0.483 47 S N -0.484 115.285 115.700 0.116 0.000 2.855 47 S HA 0.201 4.671 4.470 0.000 0.000 0.249 47 S C 0.059 174.697 174.600 0.064 0.000 1.033 47 S CA -0.468 57.777 58.200 0.074 0.000 1.038 47 S CB 0.070 63.286 63.200 0.028 0.000 0.960 47 S HN 0.389 nan 8.310 nan 0.000 0.548 48 S N 2.379 118.138 115.700 0.098 0.000 2.554 48 S HA 0.344 4.814 4.470 0.000 0.000 0.278 48 S C 0.066 174.696 174.600 0.050 0.000 1.242 48 S CA -0.448 57.792 58.200 0.068 0.000 1.051 48 S CB 0.454 63.705 63.200 0.086 0.000 0.986 48 S HN 0.443 nan 8.310 nan 0.000 0.502 49 Q N 2.684 122.501 119.800 0.029 0.000 2.304 49 Q HA 0.099 4.439 4.340 0.000 0.000 0.301 49 Q C -0.183 175.819 176.000 0.003 0.000 1.063 49 Q CA 0.734 56.546 55.803 0.015 0.000 0.947 49 Q CB 0.165 28.911 28.738 0.013 0.000 1.201 49 Q HN 0.609 nan 8.270 nan 0.000 0.389 50 I N 1.018 121.582 120.570 -0.010 0.000 2.352 50 I HA 0.124 4.294 4.170 0.000 0.000 0.290 50 I C 1.252 177.353 176.117 -0.027 0.000 1.036 50 I CA 0.032 61.316 61.300 -0.026 0.000 1.336 50 I CB 1.189 39.167 38.000 -0.038 0.000 1.407 50 I HN 0.717 nan 8.210 nan 0.000 0.497 51 G N 4.117 112.895 108.800 -0.037 0.000 3.233 51 G HA2 0.133 4.093 3.960 0.000 0.000 0.234 51 G HA3 0.133 4.093 3.960 0.000 0.000 0.234 51 G C 0.300 175.173 174.900 -0.046 0.000 1.137 51 G CA 0.028 45.109 45.100 -0.032 0.000 0.763 51 G HN 0.612 nan 8.290 nan 0.000 0.549 52 S N -1.102 114.561 115.700 -0.062 0.000 2.632 52 S HA 0.613 5.083 4.470 0.000 0.000 0.289 52 S C -0.610 173.958 174.600 -0.053 0.000 1.115 52 S CA -0.700 57.457 58.200 -0.072 0.000 0.889 52 S CB 2.123 65.252 63.200 -0.119 0.000 1.116 52 S HN 0.017 nan 8.310 nan 0.000 0.486 53 V N 2.011 121.899 119.914 -0.043 0.000 2.450 53 V HA 0.468 4.588 4.120 0.000 0.000 0.281 53 V C 0.949 177.002 176.094 -0.067 0.000 1.019 53 V CA 0.217 62.488 62.300 -0.048 0.000 1.062 53 V CB -0.244 31.556 31.823 -0.038 0.000 0.979 53 V HN 1.079 nan 8.190 nan 0.000 0.477 54 A N 6.228 129.003 122.820 -0.076 0.000 2.316 54 A HA 0.757 5.077 4.320 0.000 0.000 0.284 54 A C -0.553 176.970 177.584 -0.102 0.000 1.115 54 A CA -0.363 51.623 52.037 -0.085 0.000 0.812 54 A CB 0.720 19.669 19.000 -0.085 0.000 1.064 54 A HN 0.800 nan 8.150 nan 0.000 0.489 55 I N 1.158 121.670 120.570 -0.098 0.000 2.569 55 I HA 0.656 4.826 4.170 0.000 0.000 0.296 55 I C -1.189 174.859 176.117 -0.115 0.000 1.028 55 I CA -1.015 60.221 61.300 -0.108 0.000 1.082 55 I CB 1.442 39.396 38.000 -0.076 0.000 1.264 55 I HN 0.507 nan 8.210 nan 0.000 0.429 56 L N 7.410 128.531 121.223 -0.169 0.000 2.406 56 L HA 0.807 5.147 4.340 0.000 0.000 0.272 56 L C 0.133 176.975 176.870 -0.047 0.000 0.980 56 L CA -0.255 54.478 54.840 -0.177 0.000 0.831 56 L CB 1.512 43.238 42.059 -0.556 0.000 1.253 56 L HN 0.834 nan 8.230 nan 0.000 0.406 57 G N 1.145 110.033 108.800 0.146 0.000 3.291 57 G HA2 0.226 4.186 3.960 0.000 0.000 0.173 57 G HA3 0.226 4.186 3.960 0.000 0.000 0.173 57 G C 0.321 175.420 174.900 0.333 0.000 1.099 57 G CA -0.242 44.992 45.100 0.224 0.000 0.794 57 G HN 0.504 nan 8.290 nan 0.000 0.651 58 K N -0.143 120.401 120.400 0.241 0.000 2.002 58 K HA -0.049 4.272 4.320 0.000 0.000 0.209 58 K C 2.627 179.356 176.600 0.215 0.000 1.048 58 K CA 1.256 57.680 56.287 0.229 0.000 0.930 58 K CB -0.163 32.419 32.500 0.137 0.000 0.714 58 K HN 0.298 nan 8.250 nan 0.000 0.438 59 R N 0.282 120.870 120.500 0.148 0.000 2.159 59 R HA -0.155 4.185 4.340 0.000 0.000 0.237 59 R C 1.838 178.236 176.300 0.163 0.000 1.131 59 R CA 1.756 57.920 56.100 0.108 0.000 0.982 59 R CB -0.043 30.281 30.300 0.039 0.000 0.868 59 R HN 0.275 nan 8.270 nan 0.000 0.453 60 E N -1.049 119.303 120.200 0.254 0.000 2.251 60 E HA -0.017 4.333 4.350 0.000 0.000 0.194 60 E C 1.140 178.023 176.600 0.471 0.000 0.964 60 E CA 0.307 56.922 56.400 0.359 0.000 0.868 60 E CB -0.067 29.837 29.700 0.341 0.000 0.828 60 E HN 0.152 nan 8.360 nan 0.000 0.481 61 F N 0.824 120.935 119.950 0.267 0.000 2.206 61 F HA 0.092 4.619 4.527 0.000 0.000 0.298 61 F C 2.012 177.788 175.800 -0.041 0.000 1.090 61 F CA 1.583 59.548 58.000 -0.058 0.000 1.323 61 F CB -0.466 38.397 39.000 -0.227 0.000 1.028 61 F HN 0.060 nan 8.300 nan 0.000 0.492 62 G N -0.473 108.337 108.800 0.018 0.000 2.394 62 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 62 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 62 G C 1.664 176.537 174.900 -0.045 0.000 1.165 62 G CA 0.705 45.755 45.100 -0.083 0.000 0.784 62 G HN 0.413 nan 8.290 nan 0.000 0.535 63 F N 1.532 121.443 119.950 -0.066 0.000 2.069 63 F HA -0.033 4.494 4.527 0.000 0.000 0.298 63 F C 2.355 178.109 175.800 -0.077 0.000 1.113 63 F CA 1.332 59.303 58.000 -0.048 0.000 1.214 63 F CB -0.397 38.602 39.000 -0.002 0.000 0.978 63 F HN 0.046 nan 8.300 nan 0.000 0.474 64 L N -0.630 120.443 121.223 -0.250 0.000 2.201 64 L HA -0.170 4.170 4.340 0.000 0.000 0.212 64 L C 2.460 179.106 176.870 -0.373 0.000 1.105 64 L CA 1.041 55.662 54.840 -0.364 0.000 0.775 64 L CB -0.857 41.136 42.059 -0.109 0.000 0.913 64 L HN 0.101 nan 8.230 nan 0.000 0.440 65 S N 0.153 115.598 115.700 -0.424 0.000 2.383 65 S HA -0.239 4.231 4.470 0.000 0.000 0.229 65 S C 1.622 176.052 174.600 -0.282 0.000 1.030 65 S CA 1.492 59.438 58.200 -0.423 0.000 1.002 65 S CB -0.272 62.622 63.200 -0.509 0.000 0.829 65 S HN 0.618 nan 8.310 nan 0.000 0.467 66 Q N 0.281 119.925 119.800 -0.261 0.000 2.253 66 Q HA 0.324 4.665 4.340 0.000 0.000 0.210 66 Q C -0.244 175.624 176.000 -0.221 0.000 0.907 66 Q CA 0.125 55.809 55.803 -0.197 0.000 0.948 66 Q CB 0.068 28.719 28.738 -0.145 0.000 1.033 66 Q HN 0.005 nan 8.270 nan 0.000 0.471 67 K N 0.638 120.883 120.400 -0.258 0.000 2.328 67 K HA 0.394 4.714 4.320 0.000 0.000 0.246 67 K C -0.749 175.759 176.600 -0.153 0.000 0.955 67 K CA -0.603 55.543 56.287 -0.235 0.000 0.817 67 K CB 1.848 34.146 32.500 -0.336 0.000 1.208 67 K HN 0.023 nan 8.250 nan 0.000 0.432 68 T N 2.784 117.273 114.554 -0.109 0.000 2.855 68 T HA 0.060 4.410 4.350 0.000 0.000 0.314 68 T C 1.479 176.144 174.700 -0.059 0.000 1.077 68 T CA -0.044 62.014 62.100 -0.070 0.000 1.095 68 T CB 0.247 69.087 68.868 -0.046 0.000 0.987 68 T HN 0.427 nan 8.240 nan 0.000 0.546 69 L N 1.993 123.192 121.223 -0.039 0.000 2.362 69 L HA -0.084 4.256 4.340 0.000 0.000 0.219 69 L C 2.317 179.188 176.870 0.002 0.000 1.134 69 L CA 0.589 55.417 54.840 -0.021 0.000 0.807 69 L CB -0.445 41.607 42.059 -0.011 0.000 0.927 69 L HN 0.519 nan 8.230 nan 0.000 0.447 70 V N -0.728 119.187 119.914 0.002 0.000 2.535 70 V HA -0.149 3.971 4.120 0.000 0.000 0.246 70 V C 2.183 178.293 176.094 0.026 0.000 1.045 70 V CA 1.284 63.596 62.300 0.021 0.000 1.058 70 V CB -0.278 31.553 31.823 0.014 0.000 0.689 70 V HN 0.420 nan 8.190 nan 0.000 0.461 71 E N 0.016 120.215 120.200 -0.002 0.000 2.072 71 E HA -0.244 4.106 4.350 0.000 0.000 0.190 71 E C 2.239 178.836 176.600 -0.004 0.000 0.982 71 E CA 1.016 57.412 56.400 -0.007 0.000 0.803 71 E CB -0.111 29.560 29.700 -0.048 0.000 0.755 71 E HN 0.576 nan 8.360 nan 0.000 0.453 72 Q N 0.699 120.482 119.800 -0.027 0.000 2.135 72 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 72 Q C 2.055 178.079 176.000 0.041 0.000 0.981 72 Q CA 1.387 57.178 55.803 -0.019 0.000 0.856 72 Q CB 0.140 28.853 28.738 -0.040 0.000 0.902 72 Q HN 0.302 nan 8.270 nan 0.000 0.425 73 Q N -0.842 118.995 119.800 0.062 0.000 2.137 73 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 73 Q C 2.102 178.222 176.000 0.200 0.000 0.960 73 Q CA 0.731 56.600 55.803 0.111 0.000 0.847 73 Q CB 0.093 28.913 28.738 0.136 0.000 0.915 73 Q HN 0.237 nan 8.270 nan 0.000 0.448 74 Q N 0.810 120.709 119.800 0.166 0.000 2.084 74 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 74 Q C 1.983 178.085 176.000 0.171 0.000 0.978 74 Q CA 1.361 57.269 55.803 0.173 0.000 0.844 74 Q CB -0.130 28.668 28.738 0.099 0.000 0.898 74 Q HN 0.442 nan 8.270 nan 0.000 0.426 75 I N 0.378 121.026 120.570 0.129 0.000 2.142 75 I HA -0.320 3.850 4.170 0.000 0.000 0.240 75 I C 2.279 178.467 176.117 0.118 0.000 1.078 75 I CA 0.995 62.374 61.300 0.133 0.000 1.343 75 I CB -0.391 37.695 38.000 0.143 0.000 1.046 75 I HN 0.144 nan 8.210 nan 0.000 0.405 76 L N -0.271 121.007 121.223 0.092 0.000 2.265 76 L HA -0.222 4.118 4.340 0.000 0.000 0.215 76 L C 2.570 179.427 176.870 -0.022 0.000 1.117 76 L CA 0.862 55.721 54.840 0.031 0.000 0.782 76 L CB -0.782 41.286 42.059 0.015 0.000 0.914 76 L HN 0.383 nan 8.230 nan 0.000 0.441 77 H N 0.143 119.240 119.070 0.046 0.000 2.372 77 H HA -0.005 4.551 4.556 0.000 0.000 0.301 77 H C 1.969 177.289 175.328 -0.015 0.000 1.065 77 H CA 1.025 57.099 56.048 0.044 0.000 1.364 77 H CB 0.142 29.967 29.762 0.105 0.000 1.406 77 H HN 0.375 nan 8.280 nan 0.000 0.521 78 N N 0.866 119.654 118.700 0.148 0.000 2.289 78 N HA -0.124 4.617 4.740 0.000 0.000 0.184 78 N C 2.087 177.614 175.510 0.028 0.000 1.016 78 N CA 0.476 53.579 53.050 0.088 0.000 0.872 78 N CB -0.187 38.360 38.487 0.100 0.000 0.973 78 N HN 0.241 nan 8.380 nan 0.000 0.433 79 L N 1.196 122.416 121.223 -0.006 0.000 2.062 79 L HA 0.105 4.445 4.340 0.000 0.000 0.202 79 L C 2.061 178.838 176.870 -0.154 0.000 1.079 79 L CA 1.121 55.930 54.840 -0.053 0.000 0.755 79 L CB -0.834 41.201 42.059 -0.040 0.000 0.913 79 L HN -0.013 nan 8.230 nan 0.000 0.445 80 L N 0.302 121.359 121.223 -0.276 0.000 2.189 80 L HA -0.237 4.103 4.340 0.000 0.000 0.214 80 L C 2.463 178.891 176.870 -0.737 0.000 1.097 80 L CA 1.799 56.316 54.840 -0.537 0.000 0.764 80 L CB -0.828 40.768 42.059 -0.772 0.000 0.900 80 L HN 0.462 nan 8.230 nan 0.000 0.436 81 K N 0.329 120.416 120.400 -0.521 0.000 2.366 81 K HA -0.056 4.265 4.320 0.000 0.000 0.198 81 K C 1.762 178.317 176.600 -0.074 0.000 1.044 81 K CA 0.762 56.910 56.287 -0.232 0.000 0.973 81 K CB -0.172 32.339 32.500 0.018 0.000 0.767 81 K HN 0.291 nan 8.250 nan 0.000 0.475 82 L N 1.249 122.423 121.223 -0.082 0.000 2.622 82 L HA -0.030 4.310 4.340 0.000 0.000 0.233 82 L C -0.019 176.836 176.870 -0.026 0.000 1.156 82 L CA 0.228 55.051 54.840 -0.028 0.000 0.866 82 L CB -1.091 40.958 42.059 -0.017 0.000 0.980 82 L HN 0.435 nan 8.230 nan 0.000 0.448 83 N N -0.673 117.998 118.700 -0.049 0.000 2.726 83 N HA -0.107 4.633 4.740 0.000 0.000 0.253 83 N C -2.351 173.146 175.510 -0.021 0.000 1.059 83 N CA 0.024 53.063 53.050 -0.018 0.000 0.701 83 N CB -0.430 38.068 38.487 0.018 0.000 0.899 83 N HN 0.161 nan 8.380 nan 0.000 0.548 84 P HA 0.211 nan 4.420 nan 0.000 0.278 84 P C -1.992 175.292 177.300 -0.026 0.000 1.238 84 P CA -1.261 61.815 63.100 -0.040 0.000 0.794 84 P CB 1.024 32.687 31.700 -0.061 0.000 0.955 85 P HA -0.038 nan 4.420 nan 0.000 0.217 85 P C 0.177 177.468 177.300 -0.016 0.000 1.150 85 P CA 1.830 64.927 63.100 -0.004 0.000 0.832 85 P CB 0.082 31.787 31.700 0.008 0.000 0.787 86 A N -2.083 120.717 122.820 -0.033 0.000 2.515 86 A HA 0.643 4.963 4.320 0.000 0.000 0.292 86 A C -1.883 175.657 177.584 -0.072 0.000 1.065 86 A CA -0.496 51.511 52.037 -0.050 0.000 0.641 86 A CB 0.346 19.319 19.000 -0.045 0.000 1.306 86 A HN -0.111 nan 8.150 nan 0.000 0.441 87 I N 1.009 121.524 120.570 -0.093 0.000 2.548 87 I HA 0.444 4.614 4.170 0.000 0.000 0.287 87 I C -0.804 175.229 176.117 -0.140 0.000 1.103 87 I CA -0.255 60.972 61.300 -0.123 0.000 1.049 87 I CB 1.893 39.808 38.000 -0.141 0.000 1.232 87 I HN 0.707 nan 8.210 nan 0.000 0.429 88 I N 6.825 127.307 120.570 -0.146 0.000 2.437 88 I HA 0.494 4.664 4.170 0.000 0.000 0.298 88 I C -1.199 174.807 176.117 -0.184 0.000 0.984 88 I CA -0.644 60.566 61.300 -0.149 0.000 1.214 88 I CB 1.345 39.264 38.000 -0.135 0.000 1.365 88 I HN 0.490 nan 8.210 nan 0.000 0.469 89 L N 7.082 128.203 121.223 -0.171 0.000 2.319 89 L HA 0.398 4.739 4.340 0.000 0.000 0.281 89 L C 0.211 177.036 176.870 -0.075 0.000 1.005 89 L CA -0.564 54.170 54.840 -0.176 0.000 0.828 89 L CB 1.619 43.585 42.059 -0.156 0.000 1.227 89 L HN 0.611 nan 8.230 nan 0.000 0.415 90 T N 0.917 115.459 114.554 -0.022 0.000 2.701 90 T HA -0.023 4.327 4.350 0.000 0.000 0.303 90 T C 1.197 175.904 174.700 0.012 0.000 1.030 90 T CA -0.355 61.756 62.100 0.018 0.000 1.010 90 T CB 0.989 69.919 68.868 0.102 0.000 1.007 90 T HN 0.562 nan 8.240 nan 0.000 0.532 91 K N 0.231 120.605 120.400 -0.044 0.000 2.442 91 K HA -0.064 4.256 4.320 0.000 0.000 0.198 91 K C 2.115 178.732 176.600 0.029 0.000 1.042 91 K CA 0.695 56.918 56.287 -0.107 0.000 0.958 91 K CB -0.088 32.161 32.500 -0.418 0.000 0.766 91 K HN 0.374 nan 8.250 nan 0.000 0.474 92 S N 0.308 116.097 115.700 0.148 0.000 2.362 92 S HA -0.041 4.429 4.470 0.000 0.000 0.221 92 S C 0.445 174.977 174.600 -0.113 0.000 1.032 92 S CA 0.291 58.581 58.200 0.150 0.000 0.973 92 S CB -0.151 63.197 63.200 0.246 0.000 0.849 92 S HN 0.262 nan 8.310 nan 0.000 0.465 93 F N 3.894 123.679 119.950 -0.276 0.000 2.604 93 F HA 0.068 4.595 4.527 0.000 0.000 0.337 93 F C 1.653 177.007 175.800 -0.742 0.000 1.294 93 F CA -0.282 57.355 58.000 -0.605 0.000 1.066 93 F CB -0.144 38.724 39.000 -0.219 0.000 1.391 93 F HN 0.128 nan 8.300 nan 0.000 0.652 94 T N -1.284 112.519 114.554 -1.252 0.000 3.148 94 T HA -0.008 4.342 4.350 0.000 0.000 0.253 94 T C 0.367 174.818 174.700 -0.416 0.000 1.134 94 T CA 0.178 61.905 62.100 -0.621 0.000 1.051 94 T CB -0.071 68.573 68.868 -0.374 0.000 0.959 94 T HN 0.483 nan 8.240 nan 0.000 0.525 95 D N 1.520 121.604 120.400 -0.527 0.000 2.328 95 D HA 0.182 4.822 4.640 0.000 0.000 0.243 95 D C -2.445 173.898 176.300 0.073 0.000 1.324 95 D CA -1.366 52.605 54.000 -0.049 0.000 0.966 95 D CB 2.253 43.154 40.800 0.170 0.000 1.324 95 D HN 0.030 nan 8.370 nan 0.000 0.549 96 P HA 0.050 nan 4.420 nan 0.000 0.253 96 P C 1.219 178.617 177.300 0.163 0.000 1.260 96 P CA -0.008 63.244 63.100 0.253 0.000 0.800 96 P CB 0.465 32.283 31.700 0.196 0.000 1.162 97 T N 0.677 115.300 114.554 0.116 0.000 2.592 97 T HA -0.152 4.199 4.350 0.000 0.000 0.267 97 T C 1.917 176.666 174.700 0.082 0.000 1.060 97 T CA 2.035 64.184 62.100 0.082 0.000 1.167 97 T CB -0.870 68.035 68.868 0.063 0.000 0.863 97 T HN -0.063 nan 8.240 nan 0.000 0.431 98 V N 1.558 121.527 119.914 0.091 0.000 2.295 98 V HA -0.113 4.007 4.120 0.000 0.000 0.246 98 V C 2.406 178.552 176.094 0.087 0.000 1.049 98 V CA 1.528 63.874 62.300 0.076 0.000 1.024 98 V CB -0.855 31.008 31.823 0.067 0.000 0.648 98 V HN 0.322 nan 8.190 nan 0.000 0.447 99 L N 0.100 121.407 121.223 0.141 0.000 1.971 99 L HA -0.202 4.138 4.340 0.000 0.000 0.215 99 L C 2.267 179.181 176.870 0.074 0.000 1.072 99 L CA 2.035 56.948 54.840 0.123 0.000 0.758 99 L CB -0.797 41.379 42.059 0.195 0.000 0.889 99 L HN 0.209 nan 8.230 nan 0.000 0.433 100 L N -0.631 120.641 121.223 0.083 0.000 2.013 100 L HA -0.269 4.071 4.340 0.000 0.000 0.212 100 L C 2.786 179.689 176.870 0.054 0.000 1.073 100 L CA 1.923 56.800 54.840 0.063 0.000 0.753 100 L CB -0.931 41.167 42.059 0.065 0.000 0.890 100 L HN 0.550 nan 8.230 nan 0.000 0.432 101 Q N 0.346 120.176 119.800 0.051 0.000 2.061 101 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 101 Q C 2.170 178.189 176.000 0.032 0.000 0.984 101 Q CA 2.220 58.048 55.803 0.041 0.000 0.846 101 Q CB -0.087 28.675 28.738 0.040 0.000 0.902 101 Q HN 0.435 nan 8.270 nan 0.000 0.421 102 V N 1.588 121.511 119.914 0.016 0.000 2.667 102 V HA -0.173 3.948 4.120 0.000 0.000 0.252 102 V C 2.066 178.185 176.094 0.041 0.000 1.065 102 V CA 1.745 64.022 62.300 -0.038 0.000 1.083 102 V CB -0.802 30.926 31.823 -0.158 0.000 0.692 102 V HN 0.384 nan 8.190 nan 0.000 0.468 103 N N 1.125 119.872 118.700 0.078 0.000 2.494 103 N HA -0.148 4.592 4.740 0.000 0.000 0.182 103 N C 1.863 177.445 175.510 0.119 0.000 1.076 103 N CA 0.642 53.786 53.050 0.157 0.000 0.908 103 N CB -0.194 38.347 38.487 0.090 0.000 0.967 103 N HN 0.725 nan 8.380 nan 0.000 0.449 104 Q N -1.588 118.248 119.800 0.060 0.000 2.541 104 Q HA -0.021 4.319 4.340 0.000 0.000 0.215 104 Q C 0.451 176.443 176.000 -0.015 0.000 0.977 104 Q CA 1.107 56.929 55.803 0.032 0.000 0.934 104 Q CB -0.143 28.610 28.738 0.025 0.000 0.988 104 Q HN 0.183 nan 8.270 nan 0.000 0.521 105 T N -0.651 113.860 114.554 -0.072 0.000 3.021 105 T HA 0.034 4.384 4.350 0.000 0.000 0.245 105 T C 0.711 175.207 174.700 -0.340 0.000 1.028 105 T CA 0.729 62.661 62.100 -0.280 0.000 1.139 105 T CB -0.124 68.414 68.868 -0.551 0.000 0.884 105 T HN 0.425 nan 8.240 nan 0.000 0.457 106 Y N 0.718 121.035 120.300 0.028 0.000 2.479 106 Y HA 0.306 4.856 4.550 0.000 0.000 0.283 106 Y C 0.976 176.886 175.900 0.016 0.000 1.109 106 Y CA -0.454 57.661 58.100 0.025 0.000 1.239 106 Y CB 0.037 38.511 38.460 0.023 0.000 1.108 106 Y HN -0.110 nan 8.280 nan 0.000 0.548 107 Q N 0.330 120.235 119.800 0.176 0.000 2.470 107 Q HA -0.139 4.201 4.340 0.000 0.000 0.294 107 Q C -0.792 175.253 176.000 0.075 0.000 1.356 107 Q CA 0.312 56.174 55.803 0.099 0.000 0.805 107 Q CB -1.936 26.846 28.738 0.072 0.000 1.157 107 Q HN 0.224 nan 8.270 nan 0.000 0.431 108 V N 1.309 121.267 119.914 0.074 0.000 2.637 108 V HA 0.140 4.260 4.120 0.000 0.000 0.296 108 V C -1.715 174.366 176.094 -0.022 0.000 1.046 108 V CA -0.921 61.391 62.300 0.020 0.000 1.066 108 V CB 0.924 32.740 31.823 -0.011 0.000 0.968 108 V HN 0.159 nan 8.190 nan 0.000 0.483 109 P HA 0.142 nan 4.420 nan 0.000 0.262 109 P C -0.586 176.658 177.300 -0.092 0.000 1.199 109 P CA 0.531 63.583 63.100 -0.080 0.000 0.763 109 P CB 0.130 31.793 31.700 -0.062 0.000 0.790 110 I N 4.919 125.418 120.570 -0.120 0.000 2.354 110 I HA 0.264 4.434 4.170 0.000 0.000 0.286 110 I C 0.011 176.055 176.117 -0.120 0.000 1.007 110 I CA -0.614 60.619 61.300 -0.111 0.000 1.167 110 I CB 0.858 38.805 38.000 -0.088 0.000 1.320 110 I HN 0.043 nan 8.210 nan 0.000 0.458 111 L N 5.883 127.037 121.223 -0.116 0.000 2.295 111 L HA 0.535 4.875 4.340 0.000 0.000 0.285 111 L C -0.176 176.626 176.870 -0.112 0.000 1.035 111 L CA -0.810 53.963 54.840 -0.112 0.000 0.806 111 L CB 1.308 43.301 42.059 -0.111 0.000 1.214 111 L HN 0.428 nan 8.230 nan 0.000 0.426 112 K N 1.691 122.031 120.400 -0.100 0.000 2.164 112 K HA 0.634 4.954 4.320 0.000 0.000 0.258 112 K C -0.719 175.808 176.600 -0.122 0.000 0.951 112 K CA -0.287 55.943 56.287 -0.094 0.000 0.844 112 K CB 2.009 34.469 32.500 -0.066 0.000 1.099 112 K HN 0.595 nan 8.250 nan 0.000 0.435 113 T N 1.123 115.599 114.554 -0.131 0.000 2.900 113 T HA 0.301 4.651 4.350 0.000 0.000 0.303 113 T C -0.500 174.104 174.700 -0.160 0.000 1.142 113 T CA -0.592 61.398 62.100 -0.183 0.000 1.007 113 T CB 0.750 69.492 68.868 -0.210 0.000 1.156 113 T HN 0.726 nan 8.240 nan 0.000 0.490 114 D N 1.863 122.149 120.400 -0.189 0.000 2.349 114 D HA 0.091 4.731 4.640 0.000 0.000 0.214 114 D C 0.443 176.704 176.300 -0.065 0.000 1.063 114 D CA -0.116 53.803 54.000 -0.135 0.000 0.847 114 D CB 0.134 40.880 40.800 -0.091 0.000 0.933 114 D HN 0.452 nan 8.370 nan 0.000 0.513 115 F N 0.339 120.126 119.950 -0.272 0.000 2.371 115 F HA 0.305 4.832 4.527 0.000 0.000 0.329 115 F C 0.654 176.267 175.800 -0.313 0.000 1.107 115 F CA -1.186 56.643 58.000 -0.285 0.000 1.137 115 F CB 0.802 39.692 39.000 -0.183 0.000 1.214 115 F HN -0.287 nan 8.300 nan 0.000 0.536 116 F N 0.281 120.282 119.950 0.085 0.000 2.380 116 F HA 0.155 4.682 4.527 0.000 0.000 0.319 116 F C 1.535 177.326 175.800 -0.014 0.000 1.113 116 F CA -0.446 57.568 58.000 0.024 0.000 1.056 116 F CB 0.612 39.612 39.000 0.000 0.000 1.289 116 F HN 0.353 nan 8.300 nan 0.000 0.515 117 S N -0.408 115.428 115.700 0.226 0.000 2.387 117 S HA -0.220 4.250 4.470 0.000 0.000 0.230 117 S C 2.129 176.743 174.600 0.024 0.000 1.035 117 S CA 1.961 60.211 58.200 0.084 0.000 1.014 117 S CB -0.728 62.514 63.200 0.069 0.000 0.836 117 S HN 0.866 nan 8.310 nan 0.000 0.466 118 T N 0.850 115.434 114.554 0.049 0.000 2.821 118 T HA -0.010 4.340 4.350 0.000 0.000 0.267 118 T C 1.449 176.062 174.700 -0.144 0.000 1.046 118 T CA 1.045 63.157 62.100 0.020 0.000 1.139 118 T CB -0.420 68.495 68.868 0.079 0.000 0.871 118 T HN 0.476 nan 8.240 nan 0.000 0.454 119 E N 0.937 121.005 120.200 -0.220 0.000 2.347 119 E HA 0.131 4.481 4.350 0.000 0.000 0.196 119 E C 1.922 178.033 176.600 -0.814 0.000 1.008 119 E CA 0.422 56.401 56.400 -0.701 0.000 0.852 119 E CB -0.211 29.144 29.700 -0.574 0.000 0.783 119 E HN 0.504 nan 8.360 nan 0.000 0.505 120 L N 0.679 121.693 121.223 -0.348 0.000 2.446 120 L HA -0.040 4.300 4.340 0.000 0.000 0.219 120 L C 2.518 179.245 176.870 -0.238 0.000 1.116 120 L CA 0.495 55.212 54.840 -0.204 0.000 0.844 120 L CB -0.142 41.867 42.059 -0.083 0.000 0.970 120 L HN 0.146 nan 8.230 nan 0.000 0.457 121 S N 1.125 116.674 115.700 -0.251 0.000 2.383 121 S HA -0.192 4.279 4.470 0.000 0.000 0.227 121 S C 1.544 176.154 174.600 0.016 0.000 1.026 121 S CA 1.030 59.182 58.200 -0.081 0.000 0.981 121 S CB -0.640 62.567 63.200 0.011 0.000 0.818 121 S HN 0.521 nan 8.310 nan 0.000 0.472 122 F N 2.210 122.200 119.950 0.066 0.000 2.641 122 F HA 0.499 5.026 4.527 0.000 0.000 0.302 122 F C 1.207 177.087 175.800 0.134 0.000 1.098 122 F CA -0.114 57.937 58.000 0.085 0.000 1.318 122 F CB -0.791 38.246 39.000 0.062 0.000 1.035 122 F HN 0.348 nan 8.300 nan 0.000 0.551 123 T N -3.362 111.227 114.554 0.059 0.000 2.964 123 T HA 0.173 4.523 4.350 0.000 0.000 0.161 123 T C 1.479 176.258 174.700 0.132 0.000 0.859 123 T CA 0.739 62.968 62.100 0.215 0.000 1.015 123 T CB -0.637 68.359 68.868 0.213 0.000 2.138 123 T HN -0.089 nan 8.240 nan 0.000 0.367 124 V N 2.443 122.195 119.914 -0.270 0.000 2.252 124 V HA -0.186 3.934 4.120 0.000 0.000 0.249 124 V C 2.845 178.856 176.094 -0.138 0.000 1.056 124 V CA 2.716 64.618 62.300 -0.663 0.000 1.022 124 V CB -1.011 30.392 31.823 -0.700 0.000 0.641 124 V HN 0.738 nan 8.190 nan 0.000 0.445 125 E N 0.482 120.634 120.200 -0.080 0.000 2.038 125 E HA -0.262 4.088 4.350 0.000 0.000 0.195 125 E C 2.246 178.893 176.600 0.079 0.000 1.000 125 E CA 2.295 58.695 56.400 -0.001 0.000 0.803 125 E CB -0.260 29.429 29.700 -0.019 0.000 0.750 125 E HN 0.806 nan 8.360 nan 0.000 0.448 126 T N -1.147 113.478 114.554 0.119 0.000 2.833 126 T HA -0.239 4.111 4.350 0.000 0.000 0.269 126 T C 1.768 176.577 174.700 0.183 0.000 1.054 126 T CA 1.343 63.535 62.100 0.154 0.000 1.135 126 T CB -0.677 68.307 68.868 0.193 0.000 0.869 126 T HN 0.373 nan 8.240 nan 0.000 0.466 127 Y N 2.135 122.531 120.300 0.160 0.000 2.200 127 Y HA 0.037 4.587 4.550 0.000 0.000 0.290 127 Y C 1.999 177.992 175.900 0.154 0.000 1.137 127 Y CA 0.696 58.923 58.100 0.211 0.000 1.163 127 Y CB -0.430 38.303 38.460 0.455 0.000 0.988 127 Y HN 0.184 nan 8.280 nan 0.000 0.518 128 I N 0.314 120.934 120.570 0.084 0.000 2.202 128 I HA -0.324 3.846 4.170 0.000 0.000 0.242 128 I C 1.870 178.051 176.117 0.107 0.000 1.091 128 I CA 1.357 62.685 61.300 0.046 0.000 1.368 128 I CB -0.582 37.515 38.000 0.161 0.000 1.058 128 I HN 0.261 nan 8.210 nan 0.000 0.410 129 N N 1.021 119.785 118.700 0.108 0.000 2.069 129 N HA -0.259 4.481 4.740 0.000 0.000 0.191 129 N C 1.716 177.291 175.510 0.108 0.000 1.031 129 N CA 1.464 54.598 53.050 0.141 0.000 0.852 129 N CB -0.567 37.969 38.487 0.082 0.000 1.018 129 N HN 0.443 nan 8.380 nan 0.000 0.423 130 E N 0.731 120.935 120.200 0.005 0.000 2.147 130 E HA -0.251 4.099 4.350 0.000 0.000 0.199 130 E C 1.314 177.827 176.600 -0.145 0.000 1.005 130 E CA 1.133 57.501 56.400 -0.053 0.000 0.810 130 E CB 0.108 29.752 29.700 -0.092 0.000 0.736 130 E HN 0.287 nan 8.360 nan 0.000 0.460 131 Q N -0.721 118.936 119.800 -0.239 0.000 2.226 131 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 131 Q C 1.474 177.197 176.000 -0.462 0.000 0.975 131 Q CA 1.130 56.682 55.803 -0.418 0.000 0.866 131 Q CB -0.157 28.231 28.738 -0.584 0.000 0.915 131 Q HN 0.434 nan 8.270 nan 0.000 0.440 132 F N 0.245 120.124 119.950 -0.118 0.000 2.695 132 F HA 0.344 4.871 4.527 0.000 0.000 0.303 132 F C 1.004 176.769 175.800 -0.059 0.000 1.091 132 F CA -0.497 57.456 58.000 -0.079 0.000 1.300 132 F CB -0.037 38.930 39.000 -0.056 0.000 1.071 132 F HN -0.189 nan 8.300 nan 0.000 0.578 133 A N 0.687 123.544 122.820 0.061 0.000 2.565 133 A HA 0.117 4.437 4.320 0.000 0.000 0.237 133 A C 0.785 178.401 177.584 0.052 0.000 1.053 133 A CA 0.336 52.413 52.037 0.068 0.000 0.755 133 A CB -0.210 18.832 19.000 0.069 0.000 0.980 133 A HN 0.181 nan 8.150 nan 0.000 0.506 134 T N 1.755 116.361 114.554 0.087 0.000 2.870 134 T HA 0.371 4.721 4.350 0.000 0.000 0.300 134 T C -0.236 174.525 174.700 0.102 0.000 0.989 134 T CA 0.204 62.350 62.100 0.076 0.000 1.139 134 T CB -0.036 68.876 68.868 0.074 0.000 0.920 134 T HN 1.276 nan 8.240 nan 0.000 0.537 135 V N 4.567 124.524 119.914 0.071 0.000 2.604 135 V HA 0.879 5.000 4.120 0.000 0.000 0.305 135 V C -0.402 175.740 176.094 0.081 0.000 1.043 135 V CA -0.417 61.946 62.300 0.105 0.000 0.888 135 V CB 1.336 33.183 31.823 0.039 0.000 0.995 135 V HN 1.208 nan 8.190 nan 0.000 0.429 136 A N 5.038 127.916 122.820 0.097 0.000 2.401 136 A HA 0.885 5.205 4.320 0.000 0.000 0.310 136 A C -0.962 176.657 177.584 0.058 0.000 1.075 136 A CA -0.756 51.317 52.037 0.059 0.000 0.746 136 A CB 1.858 20.885 19.000 0.045 0.000 1.277 136 A HN 0.819 nan 8.150 nan 0.000 0.425 137 Q N 0.383 120.204 119.800 0.036 0.000 2.235 137 Q HA 0.701 5.041 4.340 0.000 0.000 0.250 137 Q C -0.074 175.930 176.000 0.008 0.000 0.909 137 Q CA 0.052 55.877 55.803 0.037 0.000 0.910 137 Q CB 1.551 30.310 28.738 0.036 0.000 1.223 137 Q HN 0.738 nan 8.270 nan 0.000 0.432 138 I N -3.525 117.063 120.570 0.031 0.000 3.458 138 I HA 0.578 4.748 4.170 0.000 0.000 0.316 138 I C -0.999 175.196 176.117 0.128 0.000 1.202 138 I CA -1.143 60.155 61.300 -0.003 0.000 0.929 138 I CB 2.301 40.308 38.000 0.012 0.000 1.340 138 I HN 0.531 nan 8.210 nan 0.000 0.481 139 H N -0.389 118.689 119.070 0.013 0.000 2.621 139 H HA 0.804 5.360 4.556 0.000 0.000 0.360 139 H C -0.068 175.266 175.328 0.010 0.000 1.163 139 H CA -0.423 55.633 56.048 0.013 0.000 1.194 139 H CB 2.084 31.855 29.762 0.015 0.000 1.649 139 H HN 1.110 nan 8.280 nan 0.000 0.532 140 G N 0.173 109.045 108.800 0.119 0.000 2.325 140 G HA2 0.060 4.020 3.960 0.000 0.000 0.285 140 G HA3 0.060 4.020 3.960 0.000 0.000 0.285 140 G C -1.899 173.013 174.900 0.020 0.000 1.303 140 G CA -0.722 44.412 45.100 0.056 0.000 0.970 140 G HN 0.529 nan 8.290 nan 0.000 0.490 141 V N 0.483 120.397 119.914 0.001 0.000 2.540 141 V HA 0.708 4.828 4.120 0.000 0.000 0.302 141 V C 0.128 176.176 176.094 -0.077 0.000 1.035 141 V CA -0.632 61.657 62.300 -0.018 0.000 0.873 141 V CB 1.502 33.341 31.823 0.027 0.000 0.992 141 V HN 0.697 nan 8.190 nan 0.000 0.428 142 L N 5.937 127.062 121.223 -0.164 0.000 2.305 142 L HA 0.717 5.057 4.340 0.000 0.000 0.284 142 L C -1.039 175.680 176.870 -0.251 0.000 1.013 142 L CA -0.282 54.444 54.840 -0.191 0.000 0.819 142 L CB 1.551 43.499 42.059 -0.185 0.000 1.227 142 L HN 0.488 nan 8.230 nan 0.000 0.417 143 L N 2.999 124.125 121.223 -0.162 0.000 2.469 143 L HA 0.504 4.844 4.340 0.000 0.000 0.256 143 L C -0.708 176.097 176.870 -0.109 0.000 1.006 143 L CA -0.438 54.331 54.840 -0.117 0.000 0.832 143 L CB 2.216 44.239 42.059 -0.060 0.000 1.421 143 L HN 0.405 nan 8.230 nan 0.000 0.410 144 E N 0.653 120.814 120.200 -0.064 0.000 2.155 144 E HA 0.644 4.994 4.350 0.000 0.000 0.264 144 E C -1.811 174.759 176.600 -0.049 0.000 0.886 144 E CA -0.534 55.831 56.400 -0.058 0.000 0.752 144 E CB 1.766 31.458 29.700 -0.014 0.000 1.133 144 E HN 0.387 nan 8.360 nan 0.000 0.414 145 V N 6.445 126.272 119.914 -0.145 0.000 2.378 145 V HA 0.301 4.421 4.120 0.000 0.000 0.288 145 V C 0.108 176.148 176.094 -0.090 0.000 1.016 145 V CA -0.433 61.682 62.300 -0.309 0.000 0.840 145 V CB 0.392 31.767 31.823 -0.746 0.000 0.994 145 V HN 0.943 nan 8.190 nan 0.000 0.431 146 F N 3.435 123.472 119.950 0.145 0.000 3.074 146 F HA -0.264 4.263 4.527 0.000 0.000 0.289 146 F C 1.668 177.498 175.800 0.050 0.000 0.863 146 F CA 0.491 58.546 58.000 0.091 0.000 1.121 146 F CB -1.259 37.776 39.000 0.058 0.000 1.169 146 F HN 0.910 nan 8.300 nan 0.000 0.570 147 G N -0.607 108.311 108.800 0.196 0.000 2.162 147 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 147 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 147 G C -0.202 174.737 174.900 0.065 0.000 0.976 147 G CA 0.098 45.266 45.100 0.113 0.000 0.655 147 G HN 0.627 nan 8.290 nan 0.000 0.533 148 V N 0.964 120.903 119.914 0.042 0.000 2.370 148 V HA 0.706 4.826 4.120 0.000 0.000 0.283 148 V C 1.140 177.161 176.094 -0.120 0.000 1.023 148 V CA -0.360 61.918 62.300 -0.037 0.000 0.857 148 V CB 1.437 33.239 31.823 -0.037 0.000 0.985 148 V HN 0.751 nan 8.190 nan 0.000 0.443 149 G N 3.855 112.570 108.800 -0.142 0.000 2.299 149 G HA2 0.399 4.359 3.960 0.000 0.000 0.256 149 G HA3 0.399 4.359 3.960 0.000 0.000 0.256 149 G C -0.515 174.264 174.900 -0.202 0.000 1.259 149 G CA 0.008 45.011 45.100 -0.162 0.000 0.943 149 G HN 0.570 nan 8.290 nan 0.000 0.479 150 V N 4.463 124.265 119.914 -0.186 0.000 2.407 150 V HA 0.264 4.384 4.120 0.000 0.000 0.291 150 V C -0.248 175.757 176.094 -0.147 0.000 1.018 150 V CA -0.830 61.354 62.300 -0.193 0.000 0.842 150 V CB 1.469 33.159 31.823 -0.221 0.000 0.996 150 V HN 0.689 nan 8.190 nan 0.000 0.426 151 L N 6.687 127.837 121.223 -0.122 0.000 2.257 151 L HA 0.577 4.917 4.340 0.000 0.000 0.290 151 L C -0.734 176.100 176.870 -0.061 0.000 1.044 151 L CA 0.043 54.836 54.840 -0.079 0.000 0.810 151 L CB 0.970 42.998 42.059 -0.052 0.000 1.193 151 L HN 0.478 nan 8.230 nan 0.000 0.425 152 L N 5.190 126.381 121.223 -0.053 0.000 2.289 152 L HA 0.667 5.008 4.340 0.000 0.000 0.285 152 L C 0.560 177.429 176.870 -0.001 0.000 1.049 152 L CA 0.231 55.047 54.840 -0.040 0.000 0.804 152 L CB 1.483 43.515 42.059 -0.044 0.000 1.195 152 L HN 0.888 nan 8.230 nan 0.000 0.428 153 T N -0.038 114.525 114.554 0.015 0.000 2.773 153 T HA 1.014 5.364 4.350 0.000 0.000 0.278 153 T C -0.130 174.596 174.700 0.042 0.000 1.011 153 T CA -0.436 61.693 62.100 0.048 0.000 1.014 153 T CB 1.956 70.876 68.868 0.087 0.000 1.293 153 T HN 1.013 nan 8.240 nan 0.000 0.554 154 G N -0.444 108.390 108.800 0.056 0.000 2.347 154 G HA2 0.200 4.160 3.960 0.000 0.000 0.321 154 G HA3 0.200 4.160 3.960 0.000 0.000 0.321 154 G C -0.097 174.830 174.900 0.045 0.000 1.412 154 G CA -0.557 44.570 45.100 0.046 0.000 0.990 154 G HN 0.730 nan 8.290 nan 0.000 0.637 155 R N -0.344 120.178 120.500 0.038 0.000 2.062 155 R HA 0.147 4.487 4.340 0.000 0.000 0.226 155 R C 1.828 178.142 176.300 0.024 0.000 1.125 155 R CA 1.055 57.175 56.100 0.034 0.000 0.966 155 R CB -0.277 30.041 30.300 0.029 0.000 0.861 155 R HN 0.484 nan 8.270 nan 0.000 0.433 156 S N 0.270 115.980 115.700 0.017 0.000 2.481 156 S HA 0.098 4.568 4.470 0.000 0.000 0.282 156 S C 1.121 175.724 174.600 0.005 0.000 1.243 156 S CA -0.390 57.815 58.200 0.009 0.000 1.078 156 S CB 1.265 64.469 63.200 0.005 0.000 0.916 156 S HN 0.412 nan 8.310 nan 0.000 0.495 157 G N 4.746 113.545 108.800 -0.001 0.000 2.511 157 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 157 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 157 G C 1.200 176.096 174.900 -0.007 0.000 1.133 157 G CA 0.238 45.334 45.100 -0.007 0.000 0.792 157 G HN 0.751 nan 8.290 nan 0.000 0.539 158 I N 1.153 121.719 120.570 -0.006 0.000 2.233 158 I HA -0.027 4.143 4.170 0.000 0.000 0.243 158 I C 3.066 179.178 176.117 -0.008 0.000 1.093 158 I CA 0.934 62.230 61.300 -0.007 0.000 1.380 158 I CB -0.348 37.648 38.000 -0.005 0.000 1.067 158 I HN 0.225 nan 8.210 nan 0.000 0.413 159 G N 1.063 109.859 108.800 -0.006 0.000 2.440 159 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 159 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 159 G C 1.735 176.628 174.900 -0.012 0.000 1.154 159 G CA 0.763 45.858 45.100 -0.009 0.000 0.767 159 G HN 0.321 nan 8.290 nan 0.000 0.552 160 K N 0.764 121.160 120.400 -0.007 0.000 2.001 160 K HA -0.069 4.251 4.320 0.000 0.000 0.208 160 K C 3.084 179.685 176.600 0.001 0.000 1.048 160 K CA 1.528 57.813 56.287 -0.004 0.000 0.932 160 K CB -0.333 32.170 32.500 0.005 0.000 0.715 160 K HN 0.440 nan 8.250 nan 0.000 0.437 161 S N 1.536 117.237 115.700 0.002 0.000 2.370 161 S HA -0.211 4.259 4.470 0.000 0.000 0.226 161 S C 1.895 176.479 174.600 -0.027 0.000 1.033 161 S CA 1.390 59.588 58.200 -0.003 0.000 1.011 161 S CB -0.363 62.831 63.200 -0.011 0.000 0.852 161 S HN 0.295 nan 8.310 nan 0.000 0.457 162 E N 0.161 120.346 120.200 -0.025 0.000 2.072 162 E HA -0.098 4.252 4.350 0.000 0.000 0.191 162 E C 2.493 179.069 176.600 -0.039 0.000 0.985 162 E CA 1.076 57.458 56.400 -0.031 0.000 0.801 162 E CB -0.470 29.217 29.700 -0.022 0.000 0.750 162 E HN 0.699 nan 8.360 nan 0.000 0.452 163 C N 1.022 120.301 119.300 -0.034 0.000 2.425 163 C HA -0.054 4.407 4.460 0.000 0.000 0.277 163 C C 2.881 177.842 174.990 -0.047 0.000 1.280 163 C CA 1.077 60.069 59.018 -0.043 0.000 1.744 163 C CB -0.894 26.819 27.740 -0.045 0.000 1.989 163 C HN 0.463 nan 8.230 nan 0.000 0.491 164 A N 0.129 122.931 122.820 -0.031 0.000 1.873 164 A HA -0.072 4.248 4.320 0.000 0.000 0.215 164 A C 2.080 179.616 177.584 -0.080 0.000 1.186 164 A CA 1.786 53.816 52.037 -0.011 0.000 0.616 164 A CB -0.884 18.155 19.000 0.066 0.000 0.823 164 A HN 0.601 nan 8.150 nan 0.000 0.442 165 L N 0.161 121.310 121.223 -0.124 0.000 2.042 165 L HA -0.183 4.157 4.340 0.000 0.000 0.210 165 L C 1.755 178.523 176.870 -0.169 0.000 1.076 165 L CA 2.593 57.316 54.840 -0.195 0.000 0.749 165 L CB -0.696 41.277 42.059 -0.143 0.000 0.893 165 L HN 0.383 nan 8.230 nan 0.000 0.432 166 D N -0.883 119.458 120.400 -0.099 0.000 2.149 166 D HA -0.195 4.445 4.640 0.000 0.000 0.198 166 D C 2.288 178.553 176.300 -0.058 0.000 0.990 166 D CA 1.331 55.288 54.000 -0.072 0.000 0.839 166 D CB -0.120 40.651 40.800 -0.047 0.000 0.948 166 D HN 0.338 nan 8.370 nan 0.000 0.460 167 L N 0.037 121.233 121.223 -0.045 0.000 2.093 167 L HA -0.076 4.264 4.340 0.000 0.000 0.208 167 L C 2.243 179.132 176.870 0.032 0.000 1.085 167 L CA 0.538 55.400 54.840 0.036 0.000 0.755 167 L CB -0.191 41.855 42.059 -0.022 0.000 0.904 167 L HN 0.117 nan 8.230 nan 0.000 0.435 168 I N -0.006 120.505 120.570 -0.098 0.000 2.286 168 I HA -0.286 3.884 4.170 0.000 0.000 0.248 168 I C 1.644 177.619 176.117 -0.236 0.000 1.115 168 I CA 1.426 62.610 61.300 -0.193 0.000 1.392 168 I CB -0.351 37.407 38.000 -0.403 0.000 1.065 168 I HN 0.316 nan 8.210 nan 0.000 0.418 169 N N 0.493 119.055 118.700 -0.231 0.000 2.520 169 N HA -0.100 4.640 4.740 0.000 0.000 0.185 169 N C 1.258 176.702 175.510 -0.110 0.000 1.068 169 N CA 0.584 53.533 53.050 -0.169 0.000 0.911 169 N CB 0.123 38.535 38.487 -0.123 0.000 0.961 169 N HN 0.094 nan 8.380 nan 0.000 0.446 170 K N 0.459 120.792 120.400 -0.112 0.000 2.387 170 K HA 0.178 4.498 4.320 0.000 0.000 0.198 170 K C -0.220 176.164 176.600 -0.361 0.000 1.022 170 K CA -0.002 56.190 56.287 -0.158 0.000 1.128 170 K CB -0.044 32.435 32.500 -0.036 0.000 0.853 170 K HN 0.195 nan 8.250 nan 0.000 0.523 171 N N 0.249 118.796 118.700 -0.256 0.000 2.818 171 N HA -0.177 4.563 4.740 0.000 0.000 0.250 171 N C -0.691 174.648 175.510 -0.286 0.000 1.108 171 N CA 0.440 53.355 53.050 -0.225 0.000 0.745 171 N CB -1.443 36.943 38.487 -0.169 0.000 1.104 171 N HN 0.411 nan 8.380 nan 0.000 0.557 172 H N 0.011 119.040 119.070 -0.069 0.000 2.505 172 H HA 0.472 5.028 4.556 0.000 0.000 0.355 172 H C 0.477 175.789 175.328 -0.026 0.000 1.179 172 H CA -0.462 55.538 56.048 -0.080 0.000 1.343 172 H CB 0.788 30.457 29.762 -0.156 0.000 1.501 172 H HN 0.023 nan 8.280 nan 0.000 0.569 173 L N 2.442 123.736 121.223 0.119 0.000 2.319 173 L HA 0.132 4.472 4.340 0.000 0.000 0.280 173 L C -0.460 176.486 176.870 0.126 0.000 1.099 173 L CA -0.206 54.694 54.840 0.099 0.000 0.828 173 L CB 0.171 42.268 42.059 0.064 0.000 1.150 173 L HN 0.417 nan 8.230 nan 0.000 0.442 174 F N 3.710 123.653 119.950 -0.012 0.000 2.405 174 F HA 0.349 4.876 4.527 0.000 0.000 0.355 174 F C 0.499 176.294 175.800 -0.008 0.000 1.121 174 F CA -0.407 57.580 58.000 -0.022 0.000 1.112 174 F CB 1.114 40.095 39.000 -0.033 0.000 1.126 174 F HN 0.191 nan 8.300 nan 0.000 0.481 175 V N 4.678 124.221 119.914 -0.619 0.000 2.581 175 V HA 0.438 4.558 4.120 0.000 0.000 0.240 175 V C 1.114 176.793 176.094 -0.691 0.000 1.054 175 V CA 0.831 62.851 62.300 -0.465 0.000 1.076 175 V CB -0.440 31.227 31.823 -0.260 0.000 0.748 175 V HN 0.961 nan 8.190 nan 0.000 0.474 176 G N -0.752 107.378 108.800 -1.116 0.000 2.451 176 G HA2 0.501 4.462 3.960 0.000 0.000 0.292 176 G HA3 0.501 4.462 3.960 0.000 0.000 0.292 176 G C -2.573 172.048 174.900 -0.465 0.000 1.427 176 G CA -0.229 44.452 45.100 -0.698 0.000 0.792 176 G HN 0.114 nan 8.290 nan 0.000 0.498 177 D N -1.127 119.268 120.400 -0.008 0.000 2.732 177 D HA 0.530 5.170 4.640 0.000 0.000 0.229 177 D C 0.658 176.996 176.300 0.063 0.000 1.152 177 D CA 0.569 54.640 54.000 0.117 0.000 0.854 177 D CB 2.387 43.385 40.800 0.331 0.000 1.590 177 D HN 0.535 nan 8.370 nan 0.000 0.468 178 D N 1.798 122.211 120.400 0.022 0.000 4.597 178 D HA -0.317 4.323 4.640 0.000 0.000 0.241 178 D C 0.091 176.385 176.300 -0.010 0.000 0.587 178 D CA 2.627 56.599 54.000 -0.047 0.000 1.574 178 D CB -1.098 39.655 40.800 -0.078 0.000 0.966 178 D HN 0.568 nan 8.370 nan 0.000 0.383 179 A N 0.806 123.637 122.820 0.019 0.000 2.981 179 A HA 0.470 4.790 4.320 0.000 0.000 0.280 179 A C 0.722 178.349 177.584 0.071 0.000 1.743 179 A CA 0.192 52.270 52.037 0.068 0.000 1.430 179 A CB -1.266 17.766 19.000 0.053 0.000 1.085 179 A HN 0.451 nan 8.150 nan 0.000 0.597 180 I N -1.460 119.159 120.570 0.082 0.000 2.982 180 I HA 0.878 5.048 4.170 0.000 0.000 0.312 180 I C -0.197 175.963 176.117 0.072 0.000 1.041 180 I CA -1.034 60.298 61.300 0.054 0.000 1.053 180 I CB 1.992 40.004 38.000 0.019 0.000 1.248 180 I HN 0.543 nan 8.210 nan 0.000 0.471 181 E N 3.033 123.277 120.200 0.074 0.000 2.390 181 E HA 0.675 5.025 4.350 0.000 0.000 0.277 181 E C -1.458 175.221 176.600 0.131 0.000 0.939 181 E CA -0.973 55.486 56.400 0.098 0.000 0.769 181 E CB 2.793 32.557 29.700 0.107 0.000 1.251 181 E HN 0.811 nan 8.360 nan 0.000 0.450 182 I N -1.070 119.581 120.570 0.135 0.000 2.892 182 I HA 0.765 4.935 4.170 0.000 0.000 0.306 182 I C -1.386 174.874 176.117 0.239 0.000 1.078 182 I CA -1.257 60.110 61.300 0.112 0.000 1.032 182 I CB 1.813 39.822 38.000 0.015 0.000 1.229 182 I HN 0.717 nan 8.210 nan 0.000 0.435 183 Y N 0.737 121.090 120.300 0.089 0.000 2.581 183 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 183 Y C -1.146 174.837 175.900 0.139 0.000 1.108 183 Y CA -1.289 56.864 58.100 0.088 0.000 1.033 183 Y CB 1.086 39.584 38.460 0.063 0.000 1.318 183 Y HN 0.804 nan 8.280 nan 0.000 0.459 184 R N 1.883 122.532 120.500 0.248 0.000 2.460 184 R HA 0.773 5.113 4.340 0.000 0.000 0.303 184 R C -2.131 174.315 176.300 0.243 0.000 0.968 184 R CA -0.842 55.371 56.100 0.189 0.000 0.889 184 R CB 1.075 31.448 30.300 0.121 0.000 1.123 184 R HN 0.800 nan 8.270 nan 0.000 0.455 185 L N 4.555 125.935 121.223 0.261 0.000 2.457 185 L HA 0.403 4.743 4.340 0.000 0.000 0.266 185 L C 0.582 177.572 176.870 0.201 0.000 0.979 185 L CA 0.519 55.500 54.840 0.236 0.000 0.857 185 L CB 1.573 43.785 42.059 0.255 0.000 1.213 185 L HN 1.030 nan 8.230 nan 0.000 0.418 186 G N 3.159 112.044 108.800 0.143 0.000 2.556 186 G HA2 -0.374 3.586 3.960 0.000 0.000 0.283 186 G HA3 -0.374 3.586 3.960 0.000 0.000 0.283 186 G C 0.636 175.595 174.900 0.098 0.000 1.177 186 G CA 0.463 45.632 45.100 0.115 0.000 0.978 186 G HN 0.831 nan 8.290 nan 0.000 0.554 187 N N 1.300 120.052 118.700 0.087 0.000 2.270 187 N HA 0.085 4.825 4.740 0.000 0.000 0.198 187 N C 0.664 176.201 175.510 0.046 0.000 1.117 187 N CA 0.275 53.362 53.050 0.062 0.000 0.845 187 N CB 0.273 38.792 38.487 0.054 0.000 0.980 187 N HN 0.726 nan 8.380 nan 0.000 0.486 188 R N 0.336 120.874 120.500 0.063 0.000 2.604 188 R HA 0.454 4.794 4.340 0.000 0.000 0.287 188 R C -0.737 175.522 176.300 -0.068 0.000 0.970 188 R CA -0.752 55.331 56.100 -0.030 0.000 0.946 188 R CB 2.258 32.544 30.300 -0.023 0.000 1.127 188 R HN 0.069 nan 8.270 nan 0.000 0.473 189 L N 3.176 124.250 121.223 -0.249 0.000 2.322 189 L HA 0.520 4.860 4.340 0.000 0.000 0.281 189 L C -1.395 175.161 176.870 -0.522 0.000 1.014 189 L CA -0.543 54.159 54.840 -0.231 0.000 0.815 189 L CB 0.936 42.901 42.059 -0.157 0.000 1.247 189 L HN 0.520 nan 8.230 nan 0.000 0.421 190 F N 1.820 121.546 119.950 -0.373 0.000 2.538 190 F HA 0.741 5.268 4.527 0.000 0.000 0.325 190 F C 0.705 176.176 175.800 -0.547 0.000 1.066 190 F CA -0.468 57.212 58.000 -0.535 0.000 0.946 190 F CB 2.250 40.727 39.000 -0.870 0.000 1.199 190 F HN 0.415 nan 8.300 nan 0.000 0.473 191 G N 1.382 110.092 108.800 -0.150 0.000 2.563 191 G HA2 0.805 4.765 3.960 0.000 0.000 0.302 191 G HA3 0.805 4.765 3.960 0.000 0.000 0.302 191 G C -1.751 173.168 174.900 0.032 0.000 1.301 191 G CA -0.920 44.140 45.100 -0.067 0.000 0.965 191 G HN 0.809 nan 8.290 nan 0.000 0.480 192 R N -0.720 119.823 120.500 0.072 0.000 2.728 192 R HA 0.734 5.074 4.340 0.000 0.000 0.274 192 R C -0.785 175.539 176.300 0.040 0.000 1.030 192 R CA -0.793 55.351 56.100 0.073 0.000 0.876 192 R CB 0.796 31.197 30.300 0.168 0.000 1.259 192 R HN 1.027 nan 8.270 nan 0.000 0.468 193 A N 1.391 124.218 122.820 0.011 0.000 2.351 193 A HA 0.313 4.633 4.320 0.000 0.000 0.257 193 A C -0.109 177.504 177.584 0.049 0.000 1.087 193 A CA -0.456 51.590 52.037 0.015 0.000 0.798 193 A CB 0.577 19.581 19.000 0.007 0.000 1.033 193 A HN 0.684 nan 8.150 nan 0.000 0.488 194 Q N -0.510 119.323 119.800 0.056 0.000 2.414 194 Q HA 0.111 4.452 4.340 0.000 0.000 0.206 194 Q C 0.823 176.859 176.000 0.059 0.000 1.058 194 Q CA -0.119 55.717 55.803 0.055 0.000 1.025 194 Q CB 0.526 29.297 28.738 0.055 0.000 1.196 194 Q HN 0.916 nan 8.270 nan 0.000 0.586 195 E N -0.134 120.094 120.200 0.047 0.000 2.107 195 E HA -0.159 4.191 4.350 0.000 0.000 0.191 195 E C 1.553 178.192 176.600 0.065 0.000 0.982 195 E CA 1.173 57.604 56.400 0.052 0.000 0.809 195 E CB 0.169 29.888 29.700 0.032 0.000 0.756 195 E HN 0.541 nan 8.360 nan 0.000 0.459 196 V N -2.039 117.903 119.914 0.047 0.000 3.141 196 V HA 0.107 4.227 4.120 0.000 0.000 0.265 196 V C 1.766 177.893 176.094 0.056 0.000 1.126 196 V CA 1.214 63.529 62.300 0.026 0.000 1.141 196 V CB -0.017 31.807 31.823 0.002 0.000 0.743 196 V HN 0.288 nan 8.190 nan 0.000 0.492 197 A N -1.236 121.649 122.820 0.109 0.000 1.973 197 A HA 0.239 4.559 4.320 0.000 0.000 0.210 197 A C 1.721 179.489 177.584 0.307 0.000 1.200 197 A CA 0.839 52.981 52.037 0.175 0.000 0.707 197 A CB -0.147 18.925 19.000 0.119 0.000 0.862 197 A HN 0.386 nan 8.150 nan 0.000 0.461 198 K N -1.483 119.054 120.400 0.229 0.000 2.331 198 K HA -0.259 4.061 4.320 0.000 0.000 0.159 198 K C 0.103 176.803 176.600 0.166 0.000 0.830 198 K CA 2.156 58.567 56.287 0.207 0.000 0.383 198 K CB -1.111 31.576 32.500 0.311 0.000 0.742 198 K HN 0.367 nan 8.250 nan 0.000 0.782 199 K N -0.070 120.392 120.400 0.102 0.000 2.734 199 K HA 0.363 4.683 4.320 0.000 0.000 0.200 199 K C -0.684 175.915 176.600 -0.002 0.000 1.120 199 K CA -0.049 56.328 56.287 0.149 0.000 1.067 199 K CB 0.280 32.806 32.500 0.044 0.000 0.771 199 K HN 0.124 nan 8.250 nan 0.000 0.481 200 F N 0.821 120.844 119.950 0.123 0.000 2.371 200 F HA 0.532 5.059 4.527 0.000 0.000 0.329 200 F C 0.307 176.126 175.800 0.032 0.000 1.107 200 F CA -0.552 57.462 58.000 0.023 0.000 1.137 200 F CB 1.038 40.044 39.000 0.010 0.000 1.214 200 F HN -0.140 nan 8.300 nan 0.000 0.536 201 M N 2.086 121.757 119.600 0.119 0.000 2.333 201 M HA 0.227 4.707 4.480 0.000 0.000 0.286 201 M C -1.495 174.792 176.300 -0.022 0.000 1.113 201 M CA -0.420 54.904 55.300 0.040 0.000 0.959 201 M CB 1.843 34.403 32.600 -0.068 0.000 1.776 201 M HN 0.724 nan 8.290 nan 0.000 0.492 202 E N 4.217 124.415 120.200 -0.003 0.000 2.331 202 E HA 0.550 4.900 4.350 0.000 0.000 0.272 202 E C -1.540 175.040 176.600 -0.034 0.000 1.036 202 E CA -0.239 56.150 56.400 -0.019 0.000 0.864 202 E CB 0.984 30.677 29.700 -0.011 0.000 1.035 202 E HN 0.678 nan 8.360 nan 0.000 0.408 203 I N 4.407 124.957 120.570 -0.034 0.000 2.571 203 I HA 0.227 4.397 4.170 0.000 0.000 0.286 203 I C -0.228 175.885 176.117 -0.007 0.000 1.134 203 I CA -0.770 60.514 61.300 -0.027 0.000 1.052 203 I CB 1.751 39.728 38.000 -0.039 0.000 1.237 203 I HN 0.499 nan 8.210 nan 0.000 0.435 204 R N 3.767 124.264 120.500 -0.004 0.000 2.500 204 R HA 0.080 4.420 4.340 0.000 0.000 0.281 204 R C 1.251 177.558 176.300 0.012 0.000 0.953 204 R CA 1.528 57.630 56.100 0.003 0.000 1.108 204 R CB 0.027 30.328 30.300 0.002 0.000 0.901 204 R HN 1.066 nan 8.270 nan 0.000 0.410 205 G N 1.967 110.776 108.800 0.015 0.000 2.268 205 G HA2 -0.292 3.669 3.960 0.000 0.000 0.240 205 G HA3 -0.292 3.669 3.960 0.000 0.000 0.240 205 G C 0.552 175.472 174.900 0.034 0.000 1.010 205 G CA 0.213 45.326 45.100 0.022 0.000 0.618 205 G HN 0.538 nan 8.290 nan 0.000 0.516 206 L N 0.072 121.316 121.223 0.035 0.000 2.840 206 L HA 0.523 4.863 4.340 0.000 0.000 0.249 206 L C 1.869 178.760 176.870 0.036 0.000 1.119 206 L CA 0.526 55.398 54.840 0.054 0.000 0.930 206 L CB 0.245 42.350 42.059 0.077 0.000 1.295 206 L HN 1.204 nan 8.230 nan 0.000 0.534 207 G N 1.665 110.474 108.800 0.014 0.000 2.539 207 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 207 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 207 G C -0.155 174.740 174.900 -0.007 0.000 1.233 207 G CA -0.297 44.806 45.100 0.006 0.000 0.936 207 G HN 0.070 nan 8.290 nan 0.000 0.571 208 I N 1.938 122.511 120.570 0.005 0.000 2.452 208 I HA 0.431 4.601 4.170 0.000 0.000 0.287 208 I C 0.911 177.038 176.117 0.017 0.000 1.079 208 I CA -0.063 61.252 61.300 0.024 0.000 1.387 208 I CB 0.421 38.442 38.000 0.035 0.000 1.404 208 I HN 0.615 nan 8.210 nan 0.000 0.522 209 I N 2.917 123.417 120.570 -0.116 0.000 2.646 209 I HA 0.457 4.628 4.170 0.000 0.000 0.299 209 I C -0.424 175.458 176.117 -0.393 0.000 1.036 209 I CA -0.732 60.297 61.300 -0.452 0.000 1.074 209 I CB 1.836 39.155 38.000 -1.135 0.000 1.258 209 I HN 0.494 nan 8.210 nan 0.000 0.430 210 N N 3.960 122.413 118.700 -0.412 0.000 2.439 210 N HA 0.216 4.956 4.740 0.000 0.000 0.243 210 N C 0.843 176.157 175.510 -0.327 0.000 1.088 210 N CA -0.439 52.334 53.050 -0.462 0.000 0.940 210 N CB 1.269 39.524 38.487 -0.386 0.000 1.180 210 N HN 0.646 nan 8.380 nan 0.000 0.505 211 V N 3.208 122.927 119.914 -0.324 0.000 2.380 211 V HA -0.263 3.857 4.120 0.000 0.000 0.251 211 V C 2.205 178.333 176.094 0.058 0.000 1.063 211 V CA 1.846 64.053 62.300 -0.156 0.000 1.055 211 V CB -0.543 31.019 31.823 -0.436 0.000 0.657 211 V HN 0.769 nan 8.190 nan 0.000 0.455 212 E N -0.538 119.654 120.200 -0.015 0.000 2.072 212 E HA -0.189 4.161 4.350 0.000 0.000 0.191 212 E C 2.426 179.048 176.600 0.037 0.000 0.985 212 E CA 0.732 57.151 56.400 0.031 0.000 0.801 212 E CB 0.066 29.760 29.700 -0.010 0.000 0.750 212 E HN 0.344 nan 8.360 nan 0.000 0.452 213 R N -0.378 120.137 120.500 0.025 0.000 2.153 213 R HA -0.039 4.301 4.340 0.000 0.000 0.218 213 R C 1.985 178.312 176.300 0.044 0.000 1.072 213 R CA 0.597 56.722 56.100 0.041 0.000 0.990 213 R CB -0.508 29.825 30.300 0.054 0.000 0.889 213 R HN 0.238 nan 8.270 nan 0.000 0.452 214 F N -0.654 119.145 119.950 -0.253 0.000 2.163 214 F HA -0.088 4.439 4.527 0.000 0.000 0.297 214 F C 1.155 176.485 175.800 -0.782 0.000 1.094 214 F CA 1.126 58.790 58.000 -0.559 0.000 1.290 214 F CB -0.147 38.419 39.000 -0.722 0.000 1.017 214 F HN -0.026 nan 8.300 nan 0.000 0.483 215 Y N -0.958 119.417 120.300 0.124 0.000 2.588 215 Y HA 0.499 5.049 4.550 0.000 0.000 0.247 215 Y C 0.971 176.883 175.900 0.021 0.000 1.157 215 Y CA -0.168 57.960 58.100 0.047 0.000 1.215 215 Y CB 0.170 38.647 38.460 0.028 0.000 1.245 215 Y HN 0.023 nan 8.280 nan 0.000 0.534 216 G N 0.337 109.207 108.800 0.116 0.000 2.730 216 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 216 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 216 G C -0.080 174.868 174.900 0.079 0.000 1.343 216 G CA -0.586 44.559 45.100 0.075 0.000 0.826 216 G HN 0.098 nan 8.290 nan 0.000 0.582 217 L N 0.969 122.224 121.223 0.054 0.000 2.362 217 L HA -0.015 4.325 4.340 0.000 0.000 0.219 217 L C 3.039 179.942 176.870 0.055 0.000 1.134 217 L CA 2.427 57.298 54.840 0.052 0.000 0.807 217 L CB -0.297 41.785 42.059 0.037 0.000 0.927 217 L HN 0.794 nan 8.230 nan 0.000 0.447 218 Q N -1.178 118.654 119.800 0.052 0.000 2.515 218 Q HA -0.092 4.248 4.340 0.000 0.000 0.212 218 Q C 1.604 177.635 176.000 0.051 0.000 0.970 218 Q CA 1.109 56.938 55.803 0.045 0.000 0.941 218 Q CB -0.110 28.649 28.738 0.036 0.000 0.998 218 Q HN 0.418 nan 8.270 nan 0.000 0.518 219 I N 1.222 121.834 120.570 0.071 0.000 4.139 219 I HA 0.048 4.218 4.170 0.000 0.000 0.335 219 I C 0.323 176.508 176.117 0.114 0.000 1.327 219 I CA 0.297 61.644 61.300 0.077 0.000 1.112 219 I CB 0.827 38.879 38.000 0.086 0.000 1.058 219 I HN 0.195 nan 8.210 nan 0.000 0.396 220 T N -1.895 112.726 114.554 0.112 0.000 2.926 220 T HA 0.665 5.015 4.350 0.000 0.000 0.289 220 T C -0.470 174.279 174.700 0.082 0.000 1.054 220 T CA -0.790 61.390 62.100 0.134 0.000 1.015 220 T CB 2.592 71.549 68.868 0.147 0.000 1.167 220 T HN 0.052 nan 8.240 nan 0.000 0.526 221 K N 0.230 120.667 120.400 0.061 0.000 2.543 221 K HA 0.260 4.580 4.320 0.000 0.000 0.255 221 K C 0.717 177.332 176.600 0.025 0.000 0.934 221 K CA -0.686 55.626 56.287 0.041 0.000 0.810 221 K CB 2.061 34.584 32.500 0.037 0.000 1.315 221 K HN 0.501 nan 8.250 nan 0.000 0.433 222 Q N 2.588 122.410 119.800 0.037 0.000 2.030 222 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 222 Q C 0.000 176.030 176.000 0.049 0.000 0.986 222 Q CA 1.874 57.700 55.803 0.039 0.000 0.843 222 Q CB 0.121 28.886 28.738 0.044 0.000 0.904 222 Q HN 0.733 nan 8.270 nan 0.000 0.420 223 R N -2.532 118.010 120.500 0.070 0.000 2.781 223 R HA 0.657 4.997 4.340 0.000 0.000 0.269 223 R C -1.255 175.111 176.300 0.110 0.000 1.025 223 R CA -0.652 55.512 56.100 0.106 0.000 0.914 223 R CB 1.327 31.734 30.300 0.178 0.000 1.236 223 R HN -0.123 nan 8.270 nan 0.000 0.465 224 T N -0.332 114.288 114.554 0.111 0.000 2.982 224 T HA 0.150 4.500 4.350 0.000 0.000 0.321 224 T C -1.548 173.109 174.700 -0.071 0.000 1.229 224 T CA -0.689 61.439 62.100 0.046 0.000 1.044 224 T CB 1.633 70.478 68.868 -0.038 0.000 1.184 224 T HN 0.672 nan 8.240 nan 0.000 0.477 225 E N 5.199 125.255 120.200 -0.240 0.000 2.104 225 E HA 0.213 4.563 4.350 0.000 0.000 0.278 225 E C -0.147 176.207 176.600 -0.410 0.000 1.127 225 E CA -0.309 55.664 56.400 -0.712 0.000 0.897 225 E CB 0.142 29.441 29.700 -0.669 0.000 1.043 225 E HN 0.560 nan 8.360 nan 0.000 0.410 226 I N 5.175 125.516 120.570 -0.381 0.000 2.587 226 I HA -0.097 4.073 4.170 0.000 0.000 0.284 226 I C 1.159 177.138 176.117 -0.230 0.000 1.134 226 I CA 0.570 61.720 61.300 -0.250 0.000 1.410 226 I CB 0.603 38.486 38.000 -0.194 0.000 1.392 226 I HN 0.697 nan 8.210 nan 0.000 0.545 227 Q N 4.847 124.513 119.800 -0.223 0.000 2.288 227 Q HA 0.289 4.629 4.340 0.000 0.000 0.256 227 Q C -0.465 175.365 176.000 -0.284 0.000 0.835 227 Q CA -0.075 55.611 55.803 -0.196 0.000 0.958 227 Q CB 1.312 29.949 28.738 -0.169 0.000 1.125 227 Q HN 0.535 nan 8.270 nan 0.000 0.513 228 L N 0.625 121.641 121.223 -0.345 0.000 2.388 228 L HA 0.589 4.929 4.340 0.000 0.000 0.264 228 L C -1.488 175.287 176.870 -0.159 0.000 0.998 228 L CA -0.573 54.070 54.840 -0.329 0.000 0.817 228 L CB 2.291 44.009 42.059 -0.568 0.000 1.338 228 L HN -0.012 nan 8.230 nan 0.000 0.414 229 M N 4.615 124.183 119.600 -0.052 0.000 2.326 229 M HA 0.705 5.185 4.480 0.000 0.000 0.306 229 M C -1.987 174.255 176.300 -0.096 0.000 1.054 229 M CA -0.605 54.691 55.300 -0.007 0.000 0.922 229 M CB 1.779 34.469 32.600 0.151 0.000 1.632 229 M HN 0.377 nan 8.290 nan 0.000 0.436 230 V N 4.863 124.692 119.914 -0.141 0.000 2.483 230 V HA 0.430 4.550 4.120 0.000 0.000 0.297 230 V C -0.540 175.441 176.094 -0.188 0.000 1.027 230 V CA -0.878 61.283 62.300 -0.231 0.000 0.855 230 V CB 1.801 33.515 31.823 -0.183 0.000 0.995 230 V HN 0.865 nan 8.190 nan 0.000 0.424 231 N N 3.998 122.529 118.700 -0.281 0.000 2.438 231 N HA 0.429 5.169 4.740 0.000 0.000 0.282 231 N C -1.374 174.101 175.510 -0.058 0.000 1.037 231 N CA -0.501 52.508 53.050 -0.069 0.000 0.942 231 N CB 1.766 40.322 38.487 0.115 0.000 1.136 231 N HN 0.425 nan 8.380 nan 0.000 0.481 232 L N 4.225 125.437 121.223 -0.018 0.000 2.272 232 L HA 0.450 4.790 4.340 0.000 0.000 0.289 232 L C -0.161 176.712 176.870 0.006 0.000 1.032 232 L CA -0.323 54.506 54.840 -0.017 0.000 0.810 232 L CB 1.134 43.180 42.059 -0.021 0.000 1.205 232 L HN 0.390 nan 8.230 nan 0.000 0.422 233 L N 3.361 124.588 121.223 0.006 0.000 2.257 233 L HA 0.439 4.779 4.340 0.000 0.000 0.290 233 L C 0.664 177.539 176.870 0.008 0.000 1.044 233 L CA -0.426 54.423 54.840 0.016 0.000 0.810 233 L CB 1.193 43.265 42.059 0.021 0.000 1.193 233 L HN 0.717 nan 8.230 nan 0.000 0.425 247 G N -0.995 107.802 108.800 -0.005 0.000 5.102 247 G HA2 0.323 4.283 3.960 0.000 0.000 0.212 247 G HA3 0.323 4.283 3.960 0.000 0.000 0.212 247 G C 0.443 175.342 174.900 -0.001 0.000 0.832 247 G CA 0.529 45.633 45.100 0.007 0.000 0.718 247 G HN 0.641 nan 8.290 nan 0.000 0.506 248 T N -1.322 113.229 114.554 -0.005 0.000 2.995 248 T HA 0.008 4.358 4.350 0.000 0.000 0.269 248 T C 0.862 175.549 174.700 -0.021 0.000 1.091 248 T CA 0.875 62.967 62.100 -0.015 0.000 1.128 248 T CB 0.104 68.968 68.868 -0.006 0.000 0.891 248 T HN 0.460 nan 8.240 nan 0.000 0.492 249 E N 1.727 121.915 120.200 -0.021 0.000 2.191 249 E HA 0.401 4.751 4.350 0.000 0.000 0.274 249 E C -1.041 175.530 176.600 -0.047 0.000 0.948 249 E CA -1.525 54.859 56.400 -0.028 0.000 0.802 249 E CB 1.636 31.323 29.700 -0.022 0.000 1.137 249 E HN 0.173 nan 8.360 nan 0.000 0.397 250 L N 2.852 124.049 121.223 -0.043 0.000 2.352 250 L HA 0.315 4.655 4.340 0.000 0.000 0.272 250 L C -0.418 176.419 176.870 -0.055 0.000 1.109 250 L CA -0.393 54.410 54.840 -0.061 0.000 0.952 250 L CB -0.173 41.884 42.059 -0.003 0.000 1.314 250 L HN 0.423 nan 8.230 nan 0.000 0.427 251 K N 3.820 124.166 120.400 -0.091 0.000 2.485 251 K HA 0.148 4.468 4.320 0.000 0.000 0.277 251 K C -0.277 176.346 176.600 0.038 0.000 0.990 251 K CA 0.517 56.796 56.287 -0.014 0.000 0.994 251 K CB 0.609 33.135 32.500 0.044 0.000 0.906 251 K HN 0.513 nan 8.250 nan 0.000 0.488 252 K N 1.671 122.096 120.400 0.042 0.000 2.395 252 K HA 0.371 4.691 4.320 0.000 0.000 0.245 252 K C -1.051 175.549 176.600 -0.000 0.000 1.017 252 K CA -0.960 55.362 56.287 0.058 0.000 0.852 252 K CB 2.054 34.577 32.500 0.040 0.000 1.311 252 K HN 0.472 nan 8.250 nan 0.000 0.452 253 Q N 1.012 120.816 119.800 0.007 0.000 2.352 253 Q HA 0.227 4.567 4.340 0.000 0.000 0.270 253 Q C -1.804 174.183 176.000 -0.021 0.000 1.006 253 Q CA -0.690 55.073 55.803 -0.067 0.000 0.880 253 Q CB 2.299 30.944 28.738 -0.154 0.000 1.392 253 Q HN 0.504 nan 8.270 nan 0.000 0.401 254 R N 2.742 123.220 120.500 -0.037 0.000 2.404 254 R HA 0.646 4.986 4.340 0.000 0.000 0.291 254 R C -1.616 174.672 176.300 -0.019 0.000 1.025 254 R CA -0.445 55.645 56.100 -0.018 0.000 0.991 254 R CB 0.837 31.126 30.300 -0.018 0.000 1.053 254 R HN 0.538 nan 8.270 nan 0.000 0.479 255 L N 5.871 127.089 121.223 -0.009 0.000 2.439 255 L HA 0.308 4.648 4.340 0.000 0.000 0.270 255 L C -0.385 176.484 176.870 -0.002 0.000 0.972 255 L CA -0.297 54.539 54.840 -0.008 0.000 0.836 255 L CB 1.571 43.626 42.059 -0.007 0.000 1.255 255 L HN 0.893 nan 8.230 nan 0.000 0.404 256 L N 6.208 127.433 121.223 0.003 0.000 3.678 256 L HA -0.279 4.061 4.340 0.000 0.000 0.425 256 L C 1.037 177.918 176.870 0.018 0.000 1.240 256 L CA 1.012 55.861 54.840 0.015 0.000 0.876 256 L CB -0.881 41.193 42.059 0.025 0.000 1.766 256 L HN 1.198 nan 8.230 nan 0.000 0.917 257 G N -1.459 107.348 108.800 0.012 0.000 2.179 257 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 257 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 257 G C 0.100 175.008 174.900 0.014 0.000 0.977 257 G CA 0.178 45.287 45.100 0.015 0.000 0.641 257 G HN 0.578 nan 8.290 nan 0.000 0.533 258 V N 0.975 120.894 119.914 0.009 0.000 2.581 258 V HA 0.545 4.665 4.120 0.000 0.000 0.303 258 V C -0.538 175.560 176.094 0.007 0.000 1.041 258 V CA -1.106 61.199 62.300 0.007 0.000 0.907 258 V CB 1.936 33.756 31.823 -0.006 0.000 0.994 258 V HN 0.172 nan 8.190 nan 0.000 0.442 259 D N 4.368 124.778 120.400 0.018 0.000 2.347 259 D HA 0.470 5.110 4.640 0.000 0.000 0.235 259 D C -0.399 175.928 176.300 0.045 0.000 1.149 259 D CA 0.154 54.171 54.000 0.028 0.000 0.850 259 D CB 1.299 42.119 40.800 0.034 0.000 1.061 259 D HN 0.320 nan 8.370 nan 0.000 0.487 260 L N 1.161 122.411 121.223 0.044 0.000 2.334 260 L HA 0.351 4.691 4.340 0.000 0.000 0.275 260 L C 0.816 177.748 176.870 0.104 0.000 1.036 260 L CA -0.843 54.029 54.840 0.054 0.000 0.807 260 L CB 1.536 43.609 42.059 0.023 0.000 1.231 260 L HN 0.090 nan 8.230 nan 0.000 0.438 261 S N 1.302 117.080 115.700 0.129 0.000 2.564 261 S HA 0.344 4.815 4.470 0.000 0.000 0.278 261 S C -0.670 174.026 174.600 0.159 0.000 1.333 261 S CA -0.195 58.110 58.200 0.174 0.000 1.048 261 S CB 0.420 63.826 63.200 0.343 0.000 0.900 261 S HN 0.331 nan 8.310 nan 0.000 0.505 262 F N 3.145 123.054 119.950 -0.068 0.000 2.495 262 F HA 0.624 5.151 4.527 0.000 0.000 0.327 262 F C -1.316 174.366 175.800 -0.196 0.000 1.103 262 F CA -0.840 57.121 58.000 -0.065 0.000 0.949 262 F CB 0.861 39.826 39.000 -0.058 0.000 1.142 262 F HN 0.498 nan 8.300 nan 0.000 0.457 263 Y N 3.055 122.868 120.300 -0.812 0.000 2.512 263 Y HA 0.417 4.967 4.550 0.000 0.000 0.348 263 Y C -0.801 174.577 175.900 -0.869 0.000 0.990 263 Y CA -0.955 56.804 58.100 -0.568 0.000 1.033 263 Y CB 2.121 40.401 38.460 -0.299 0.000 1.259 263 Y HN 0.547 nan 8.280 nan 0.000 0.461 264 E N 4.593 124.614 120.200 -0.298 0.000 2.255 264 E HA 0.528 4.878 4.350 0.000 0.000 0.256 264 E C -1.593 174.976 176.600 -0.053 0.000 0.887 264 E CA -0.514 55.770 56.400 -0.194 0.000 0.782 264 E CB 0.959 30.659 29.700 -0.001 0.000 1.214 264 E HN 0.645 nan 8.360 nan 0.000 0.417 265 I N 1.442 121.978 120.570 -0.058 0.000 2.530 265 I HA 0.710 4.880 4.170 0.000 0.000 0.297 265 I C -2.641 173.463 176.117 -0.022 0.000 1.011 265 I CA -2.825 58.456 61.300 -0.031 0.000 1.107 265 I CB 2.236 40.207 38.000 -0.049 0.000 1.285 265 I HN 0.256 nan 8.210 nan 0.000 0.436 266 P HA 0.415 nan 4.420 nan 0.000 0.296 266 P C -0.571 176.722 177.300 -0.012 0.000 1.306 266 P CA -0.287 62.809 63.100 -0.006 0.000 0.818 266 P CB 1.733 33.434 31.700 0.001 0.000 0.969 267 I N 2.204 122.768 120.570 -0.011 0.000 2.517 267 I HA 0.129 4.299 4.170 0.000 0.000 0.285 267 I C 0.997 177.109 176.117 -0.009 0.000 1.106 267 I CA 0.670 61.962 61.300 -0.013 0.000 1.402 267 I CB 0.416 38.409 38.000 -0.012 0.000 1.399 267 I HN 0.350 nan 8.210 nan 0.000 0.535 268 S N 8.561 124.255 115.700 -0.010 0.000 2.547 268 S HA 0.575 5.045 4.470 0.000 0.000 0.281 268 S C -2.632 171.964 174.600 -0.007 0.000 1.118 268 S CA -1.413 56.783 58.200 -0.007 0.000 0.947 268 S CB 1.881 65.077 63.200 -0.006 0.000 1.053 268 S HN 0.364 nan 8.310 nan 0.000 0.482 269 P HA 0.359 nan 4.420 nan 0.000 0.271 269 P C 0.807 178.105 177.300 -0.003 0.000 1.216 269 P CA 0.721 63.819 63.100 -0.004 0.000 0.776 269 P CB 0.698 32.397 31.700 -0.002 0.000 0.881 270 G N 1.871 110.669 108.800 -0.003 0.000 2.195 270 G HA2 -0.160 3.800 3.960 0.000 0.000 0.224 270 G HA3 -0.160 3.800 3.960 0.000 0.000 0.224 270 G C 0.037 174.935 174.900 -0.004 0.000 0.990 270 G CA 0.088 45.186 45.100 -0.003 0.000 0.639 270 G HN 0.938 nan 8.290 nan 0.000 0.514 271 R N -0.783 119.713 120.500 -0.006 0.000 2.561 271 R HA 0.657 4.997 4.340 0.000 0.000 0.266 271 R C -1.128 175.164 176.300 -0.012 0.000 1.091 271 R CA -1.187 54.908 56.100 -0.009 0.000 0.927 271 R CB 1.158 31.452 30.300 -0.010 0.000 1.240 271 R HN -0.055 nan 8.270 nan 0.000 0.449 272 K N 2.103 122.495 120.400 -0.013 0.000 2.276 272 K HA 0.165 4.485 4.320 0.000 0.000 0.283 272 K C 0.511 177.094 176.600 -0.028 0.000 1.044 272 K CA -0.293 55.983 56.287 -0.018 0.000 0.944 272 K CB 1.438 33.929 32.500 -0.015 0.000 1.012 272 K HN 0.719 nan 8.250 nan 0.000 0.472 273 T N 0.500 115.034 114.554 -0.034 0.000 2.759 273 T HA -0.188 4.162 4.350 0.000 0.000 0.269 273 T C 1.914 176.575 174.700 -0.065 0.000 1.042 273 T CA 2.060 64.131 62.100 -0.047 0.000 1.140 273 T CB -0.091 68.749 68.868 -0.046 0.000 0.864 273 T HN 0.714 nan 8.240 nan 0.000 0.455 274 S N 2.042 117.705 115.700 -0.062 0.000 2.370 274 S HA -0.201 4.269 4.470 0.000 0.000 0.226 274 S C 1.889 176.440 174.600 -0.082 0.000 1.033 274 S CA 1.324 59.477 58.200 -0.080 0.000 1.011 274 S CB -0.465 62.705 63.200 -0.051 0.000 0.852 274 S HN 0.385 nan 8.310 nan 0.000 0.457 275 E N 1.453 121.627 120.200 -0.044 0.000 2.150 275 E HA 0.078 4.428 4.350 0.000 0.000 0.193 275 E C 1.901 178.476 176.600 -0.042 0.000 0.985 275 E CA 1.116 57.503 56.400 -0.022 0.000 0.814 275 E CB -0.540 29.158 29.700 -0.002 0.000 0.752 275 E HN 0.713 nan 8.360 nan 0.000 0.466 276 I N 0.292 120.826 120.570 -0.062 0.000 2.252 276 I HA -0.226 3.944 4.170 0.000 0.000 0.245 276 I C 1.807 177.845 176.117 -0.132 0.000 1.102 276 I CA 0.569 61.822 61.300 -0.078 0.000 1.385 276 I CB -0.276 37.681 38.000 -0.071 0.000 1.064 276 I HN 0.105 nan 8.210 nan 0.000 0.414 277 I N 0.984 121.456 120.570 -0.163 0.000 2.208 277 I HA -0.280 3.890 4.170 0.000 0.000 0.245 277 I C 2.495 178.461 176.117 -0.252 0.000 1.097 277 I CA 1.783 62.941 61.300 -0.237 0.000 1.363 277 I CB -1.319 36.529 38.000 -0.254 0.000 1.051 277 I HN 0.367 nan 8.210 nan 0.000 0.413 278 E N 0.639 120.710 120.200 -0.214 0.000 2.058 278 E HA -0.187 4.163 4.350 0.000 0.000 0.194 278 E C 2.359 179.007 176.600 0.080 0.000 0.997 278 E CA 1.802 58.133 56.400 -0.115 0.000 0.801 278 E CB -0.067 29.643 29.700 0.016 0.000 0.746 278 E HN 0.367 nan 8.360 nan 0.000 0.450 279 S N 0.469 116.175 115.700 0.010 0.000 2.382 279 S HA -0.173 4.297 4.470 0.000 0.000 0.228 279 S C 2.067 176.627 174.600 -0.066 0.000 1.027 279 S CA 0.913 59.119 58.200 0.009 0.000 0.991 279 S CB -0.202 62.991 63.200 -0.012 0.000 0.823 279 S HN 0.395 nan 8.310 nan 0.000 0.469 280 A N 1.237 123.924 122.820 -0.221 0.000 1.883 280 A HA -0.086 4.234 4.320 0.000 0.000 0.217 280 A C 2.346 179.713 177.584 -0.361 0.000 1.186 280 A CA 1.733 53.447 52.037 -0.539 0.000 0.624 280 A CB -1.034 17.464 19.000 -0.836 0.000 0.822 280 A HN 0.344 nan 8.150 nan 0.000 0.444 281 V N 0.368 120.177 119.914 -0.175 0.000 2.287 281 V HA -0.291 3.829 4.120 0.000 0.000 0.248 281 V C 2.438 178.665 176.094 0.221 0.000 1.053 281 V CA 2.109 64.431 62.300 0.037 0.000 1.027 281 V CB -0.717 31.152 31.823 0.077 0.000 0.646 281 V HN 0.578 nan 8.190 nan 0.000 0.447 282 I N 0.281 120.966 120.570 0.191 0.000 2.226 282 I HA -0.252 3.918 4.170 0.000 0.000 0.245 282 I C 2.362 178.562 176.117 0.138 0.000 1.100 282 I CA 2.123 63.503 61.300 0.134 0.000 1.374 282 I CB -0.525 37.516 38.000 0.067 0.000 1.057 282 I HN 0.395 nan 8.210 nan 0.000 0.413 283 D N 1.006 121.483 120.400 0.129 0.000 2.104 283 D HA -0.289 4.351 4.640 0.000 0.000 0.194 283 D C 2.083 178.532 176.300 0.249 0.000 0.994 283 D CA 1.414 55.517 54.000 0.171 0.000 0.830 283 D CB -0.166 40.734 40.800 0.167 0.000 0.959 283 D HN 0.273 nan 8.370 nan 0.000 0.452 284 F N 1.293 121.330 119.950 0.144 0.000 2.091 284 F HA -0.172 4.355 4.527 0.000 0.000 0.299 284 F C 1.974 177.865 175.800 0.151 0.000 1.103 284 F CA 1.678 59.796 58.000 0.196 0.000 1.228 284 F CB -0.141 38.954 39.000 0.159 0.000 0.984 284 F HN -0.104 nan 8.300 nan 0.000 0.477 285 K N -0.222 120.228 120.400 0.083 0.000 2.057 285 K HA -0.140 4.180 4.320 0.000 0.000 0.206 285 K C 1.952 178.542 176.600 -0.017 0.000 1.050 285 K CA 1.280 57.531 56.287 -0.061 0.000 0.935 285 K CB -0.602 31.944 32.500 0.076 0.000 0.715 285 K HN 0.224 nan 8.250 nan 0.000 0.439 286 L N 2.239 123.499 121.223 0.061 0.000 1.970 286 L HA -0.206 4.134 4.340 0.000 0.000 0.212 286 L C 2.071 179.000 176.870 0.098 0.000 1.071 286 L CA 1.830 56.737 54.840 0.112 0.000 0.751 286 L CB -0.589 41.586 42.059 0.194 0.000 0.889 286 L HN 0.076 nan 8.230 nan 0.000 0.432 287 K N -1.611 118.828 120.400 0.064 0.000 2.044 287 K HA -0.281 4.039 4.320 0.000 0.000 0.210 287 K C 2.130 178.709 176.600 -0.034 0.000 1.049 287 K CA 1.870 58.163 56.287 0.010 0.000 0.927 287 K CB -0.419 32.090 32.500 0.016 0.000 0.713 287 K HN 0.414 nan 8.250 nan 0.000 0.443 288 H N 0.102 119.043 119.070 -0.215 0.000 2.518 288 H HA -0.061 4.495 4.556 0.000 0.000 0.289 288 H C 1.745 176.997 175.328 -0.126 0.000 1.051 288 H CA 1.595 57.496 56.048 -0.244 0.000 1.280 288 H CB 0.207 29.689 29.762 -0.465 0.000 1.380 288 H HN 0.209 nan 8.280 nan 0.000 0.566 289 S N -1.944 113.781 115.700 0.042 0.000 2.548 289 S HA 0.211 4.681 4.470 0.000 0.000 0.215 289 S C 1.674 176.288 174.600 0.024 0.000 0.976 289 S CA 0.355 58.580 58.200 0.041 0.000 0.908 289 S CB 0.535 63.769 63.200 0.056 0.000 0.781 289 S HN 0.673 nan 8.310 nan 0.000 0.519 290 G N 0.007 108.814 108.800 0.012 0.000 2.184 290 G HA2 -0.230 3.731 3.960 0.000 0.000 0.206 290 G HA3 -0.230 3.731 3.960 0.000 0.000 0.206 290 G C -0.311 174.627 174.900 0.064 0.000 0.995 290 G CA -0.043 45.066 45.100 0.014 0.000 0.651 290 G HN 0.618 nan 8.290 nan 0.000 0.511 291 Y N 1.571 121.864 120.300 -0.012 0.000 2.369 291 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 291 Y C -0.160 175.747 175.900 0.013 0.000 0.961 291 Y CA -1.484 56.617 58.100 0.002 0.000 1.186 291 Y CB 0.966 39.429 38.460 0.005 0.000 1.139 291 Y HN 0.136 nan 8.280 nan 0.000 0.494 292 N N 3.525 121.833 118.700 -0.653 0.000 2.511 292 N HA 0.208 4.948 4.740 0.000 0.000 0.249 292 N C 0.348 175.468 175.510 -0.650 0.000 0.971 292 N CA -0.062 52.713 53.050 -0.459 0.000 0.938 292 N CB 1.100 39.449 38.487 -0.230 0.000 1.131 292 N HN 0.660 nan 8.380 nan 0.000 0.505 293 S N 2.215 117.637 115.700 -0.462 0.000 2.359 293 S HA -0.265 4.205 4.470 0.000 0.000 0.222 293 S C 2.006 176.564 174.600 -0.070 0.000 1.038 293 S CA 1.674 59.759 58.200 -0.192 0.000 1.051 293 S CB -0.428 62.803 63.200 0.052 0.000 0.944 293 S HN 0.782 nan 8.310 nan 0.000 0.433 294 A N 1.184 123.976 122.820 -0.048 0.000 1.917 294 A HA -0.099 4.221 4.320 0.000 0.000 0.219 294 A C 2.181 179.806 177.584 0.069 0.000 1.182 294 A CA 1.430 53.480 52.037 0.022 0.000 0.633 294 A CB -0.793 18.207 19.000 0.000 0.000 0.819 294 A HN 0.460 nan 8.150 nan 0.000 0.448 295 L N -0.962 120.245 121.223 -0.028 0.000 2.027 295 L HA -0.177 4.163 4.340 0.000 0.000 0.206 295 L C 2.468 179.335 176.870 -0.005 0.000 1.074 295 L CA 1.611 56.436 54.840 -0.024 0.000 0.745 295 L CB -0.564 41.448 42.059 -0.077 0.000 0.898 295 L HN 0.372 nan 8.230 nan 0.000 0.433 296 D N -0.021 120.347 120.400 -0.052 0.000 2.116 296 D HA -0.288 4.352 4.640 0.000 0.000 0.193 296 D C 1.998 178.360 176.300 0.104 0.000 0.998 296 D CA 1.339 55.355 54.000 0.028 0.000 0.836 296 D CB -0.115 40.730 40.800 0.075 0.000 0.951 296 D HN 0.218 nan 8.370 nan 0.000 0.449 297 F N 0.720 120.666 119.950 -0.006 0.000 2.126 297 F HA -0.114 4.413 4.527 0.000 0.000 0.299 297 F C 2.175 177.976 175.800 0.001 0.000 1.096 297 F CA 1.200 59.206 58.000 0.009 0.000 1.255 297 F CB -0.276 38.729 39.000 0.008 0.000 0.997 297 F HN -0.007 nan 8.300 nan 0.000 0.479 298 I N 0.105 120.707 120.570 0.053 0.000 2.202 298 I HA -0.238 3.932 4.170 0.000 0.000 0.242 298 I C 2.292 178.351 176.117 -0.097 0.000 1.091 298 I CA 1.173 62.443 61.300 -0.051 0.000 1.368 298 I CB -0.509 37.509 38.000 0.030 0.000 1.058 298 I HN 0.092 nan 8.210 nan 0.000 0.410 299 E N 0.611 120.780 120.200 -0.051 0.000 2.110 299 E HA -0.254 4.096 4.350 0.000 0.000 0.193 299 E C 1.720 178.279 176.600 -0.068 0.000 0.988 299 E CA 1.439 57.812 56.400 -0.045 0.000 0.804 299 E CB -0.707 28.983 29.700 -0.016 0.000 0.745 299 E HN 0.510 nan 8.360 nan 0.000 0.458 300 N N 1.337 119.984 118.700 -0.089 0.000 2.058 300 N HA -0.216 4.524 4.740 0.000 0.000 0.191 300 N C 1.916 177.331 175.510 -0.158 0.000 1.037 300 N CA 1.742 54.731 53.050 -0.102 0.000 0.848 300 N CB -0.170 38.261 38.487 -0.093 0.000 1.021 300 N HN 0.128 nan 8.380 nan 0.000 0.422 301 Q N 0.044 119.677 119.800 -0.278 0.000 2.181 301 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 301 Q C 1.965 177.871 176.000 -0.156 0.000 0.980 301 Q CA 1.422 57.057 55.803 -0.280 0.000 0.862 301 Q CB -0.080 28.396 28.738 -0.436 0.000 0.905 301 Q HN 0.403 nan 8.270 nan 0.000 0.429 302 K N -0.517 119.808 120.400 -0.124 0.000 2.031 302 K HA -0.073 4.247 4.320 0.000 0.000 0.205 302 K C 1.916 178.481 176.600 -0.059 0.000 1.049 302 K CA 1.029 57.270 56.287 -0.076 0.000 0.939 302 K CB -0.193 32.272 32.500 -0.059 0.000 0.717 302 K HN 0.236 nan 8.250 nan 0.000 0.438 303 A N 1.181 123.966 122.820 -0.057 0.000 2.019 303 A HA -0.100 4.220 4.320 0.000 0.000 0.219 303 A C 1.993 179.553 177.584 -0.040 0.000 1.164 303 A CA 1.206 53.219 52.037 -0.041 0.000 0.644 303 A CB -0.546 18.434 19.000 -0.034 0.000 0.805 303 A HN 0.355 nan 8.150 nan 0.000 0.449 304 I N -1.004 119.534 120.570 -0.054 0.000 2.315 304 I HA -0.211 3.959 4.170 0.000 0.000 0.248 304 I C 2.057 178.151 176.117 -0.038 0.000 1.117 304 I CA 0.762 62.034 61.300 -0.046 0.000 1.404 304 I CB -0.250 37.714 38.000 -0.060 0.000 1.071 304 I HN 0.217 nan 8.210 nan 0.000 0.419 305 L N 0.605 121.803 121.223 -0.042 0.000 2.156 305 L HA -0.134 4.206 4.340 0.000 0.000 0.208 305 L C 2.237 179.093 176.870 -0.025 0.000 1.095 305 L CA 1.636 56.456 54.840 -0.032 0.000 0.770 305 L CB -0.716 41.323 42.059 -0.034 0.000 0.914 305 L HN 0.115 nan 8.230 nan 0.000 0.439 306 K N -0.615 119.770 120.400 -0.025 0.000 2.525 306 K HA -0.061 4.259 4.320 0.000 0.000 0.192 306 K C 1.990 178.580 176.600 -0.017 0.000 1.029 306 K CA 0.391 56.666 56.287 -0.019 0.000 1.029 306 K CB 0.147 32.636 32.500 -0.019 0.000 0.814 306 K HN 0.109 nan 8.250 nan 0.000 0.503 307 R N -0.344 120.145 120.500 -0.018 0.000 2.335 307 R HA 0.104 4.444 4.340 0.000 0.000 0.210 307 R C 0.711 177.003 176.300 -0.013 0.000 0.892 307 R CA 0.052 56.143 56.100 -0.015 0.000 1.048 307 R CB 0.463 30.753 30.300 -0.016 0.000 1.067 307 R HN -0.086 nan 8.270 nan 0.000 0.524 308 K N 0.530 120.921 120.400 -0.015 0.000 2.444 308 K HA 0.062 4.382 4.320 0.000 0.000 0.193 308 K C 0.391 176.985 176.600 -0.010 0.000 1.024 308 K CA 0.279 56.558 56.287 -0.013 0.000 1.077 308 K CB 0.491 32.983 32.500 -0.014 0.000 0.833 308 K HN -0.035 nan 8.250 nan 0.000 0.517 309 K N 1.367 121.761 120.400 -0.010 0.000 2.665 309 K HA 0.017 4.338 4.320 0.000 0.000 0.214 309 K C 0.162 176.758 176.600 -0.007 0.000 1.032 309 K CA 0.269 56.550 56.287 -0.009 0.000 1.198 309 K CB 0.296 32.791 32.500 -0.009 0.000 0.941 309 K HN 0.067 nan 8.250 nan 0.000 0.491 310 D N 1.261 121.657 120.400 -0.007 0.000 2.240 310 D HA -0.060 4.580 4.640 0.000 0.000 0.206 310 D C 1.263 177.560 176.300 -0.005 0.000 0.963 310 D CA 0.676 54.672 54.000 -0.006 0.000 0.863 310 D CB 0.265 41.062 40.800 -0.006 0.000 0.973 310 D HN 0.414 nan 8.370 nan 0.000 0.501 311 E N 0.000 120.197 120.200 -0.005 0.000 2.725 311 E HA 0.000 4.350 4.350 0.000 0.000 0.291 311 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 311 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440