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 2nyn_1_D DATA FIRST_RESID 25 DATA SEQUENCE NVIIGNQKLT INDVARVARN GTLVSLTNNT DILQGIQASC DYINNAVESG DATA SEQUENCE XXXXXXXXXX XXXXXXXISR EQASELQTNL VWFLKTGAGN KLPLADVRAA DATA SEQUENCE MLLRANSHMR GASGIRLELI KRMEIFLNAG VTPYVYEFGS IGXXXDLVPL DATA SEQUENCE SYITGSLIGL DPSFKVDFNG KEMDAPTALR QLNLSPLTLL PKEGLAMMNG DATA SEQUENCE TSVMTGIAAN CVYDTQILTA IAMGVHALDI QALNGTNQSF HPFIHNSKPH DATA SEQUENCE PGQLWAADQM ISLLANSQLV RDELDGKXXX XXXXXIQDRY SLRCLPQYLG DATA SEQUENCE PIVDGISQIA KQIEIEINSV TDNPLIDVDN QASYHGGNFL GQYVGMGMDH DATA SEQUENCE LRYYIGLLAK HLDVQIALLA SPEFSNGLPP SLLGNRERKV NMGLKGLQIC DATA SEQUENCE GNSIMPLLTF YGNSIADRFP THAEQFNQNI NSQGYTSATL ARRSVDIFQN DATA SEQUENCE YVAIALMFGV QAVDLRTYKK TGHYDARACL SPATERLYSA VRHVVGQKPT DATA SEQUENCE SDRPYIWNDN EQGLDEHIAR ISADIAAGGV IVQAVQDIL 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.507 175.510 -0.005 0.000 1.280 25 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 25 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 26 V N 3.707 123.616 119.914 -0.008 0.000 2.348 26 V HA 0.454 4.578 4.120 0.006 0.000 0.270 26 V C 0.299 176.388 176.094 -0.010 0.000 1.037 26 V CA -0.233 62.060 62.300 -0.011 0.000 0.872 26 V CB 0.986 32.798 31.823 -0.017 0.000 1.002 26 V HN 0.046 nan 8.190 nan 0.000 0.464 27 I N 6.065 126.630 120.570 -0.009 0.000 2.385 27 I HA 0.462 4.636 4.170 0.006 0.000 0.294 27 I C -0.236 175.874 176.117 -0.010 0.000 0.988 27 I CA -0.398 60.897 61.300 -0.008 0.000 1.265 27 I CB 1.623 39.620 38.000 -0.005 0.000 1.388 27 I HN 0.411 nan 8.210 nan 0.000 0.480 28 I N 5.083 125.647 120.570 -0.010 0.000 2.354 28 I HA 0.500 4.674 4.170 0.006 0.000 0.292 28 I C 0.927 177.039 176.117 -0.008 0.000 0.989 28 I CA 0.019 61.312 61.300 -0.012 0.000 1.188 28 I CB 1.456 39.447 38.000 -0.015 0.000 1.342 28 I HN 0.948 nan 8.210 nan 0.000 0.457 29 G N 4.580 113.375 108.800 -0.009 0.000 2.699 29 G HA2 -0.232 3.731 3.960 0.006 0.000 0.198 29 G HA3 -0.232 3.731 3.960 0.006 0.000 0.198 29 G C 0.734 175.630 174.900 -0.006 0.000 1.033 29 G CA -0.256 44.841 45.100 -0.005 0.000 0.728 29 G HN 0.500 nan 8.290 nan 0.000 0.484 30 N N 1.139 119.836 118.700 -0.007 0.000 2.202 30 N HA 0.099 4.842 4.740 0.006 0.000 0.191 30 N C 1.356 176.861 175.510 -0.008 0.000 1.054 30 N CA 1.451 54.497 53.050 -0.007 0.000 0.877 30 N CB -0.376 38.108 38.487 -0.005 0.000 1.057 30 N HN 0.804 nan 8.380 nan 0.000 0.456 31 Q N 0.970 120.765 119.800 -0.009 0.000 2.205 31 Q HA 0.374 4.718 4.340 0.006 0.000 0.249 31 Q C -0.700 175.292 176.000 -0.013 0.000 0.948 31 Q CA -0.671 55.126 55.803 -0.010 0.000 0.895 31 Q CB 1.480 30.213 28.738 -0.008 0.000 1.249 31 Q HN -0.063 nan 8.270 nan 0.000 0.458 32 K N 1.261 121.652 120.400 -0.015 0.000 2.355 32 K HA 0.193 4.517 4.320 0.006 0.000 0.270 32 K C -0.290 176.300 176.600 -0.017 0.000 1.003 32 K CA -0.164 56.112 56.287 -0.018 0.000 0.957 32 K CB 0.441 32.929 32.500 -0.021 0.000 0.939 32 K HN 0.456 nan 8.250 nan 0.000 0.482 33 L N 2.197 123.408 121.223 -0.020 0.000 2.371 33 L HA 0.167 4.510 4.340 0.006 0.000 0.272 33 L C 0.935 177.795 176.870 -0.016 0.000 1.124 33 L CA -0.381 54.447 54.840 -0.020 0.000 0.816 33 L CB 0.944 42.987 42.059 -0.025 0.000 1.129 33 L HN 0.800 nan 8.230 nan 0.000 0.448 34 T N -1.597 112.950 114.554 -0.011 0.000 2.936 34 T HA 0.436 4.790 4.350 0.006 0.000 0.282 34 T C 1.256 175.957 174.700 0.002 0.000 1.003 34 T CA -0.809 61.290 62.100 -0.001 0.000 1.005 34 T CB 1.497 70.371 68.868 0.010 0.000 1.097 34 T HN 0.413 nan 8.240 nan 0.000 0.532 35 I N 0.793 121.376 120.570 0.022 0.000 2.286 35 I HA -0.146 4.028 4.170 0.006 0.000 0.248 35 I C 2.691 178.821 176.117 0.022 0.000 1.115 35 I CA 1.477 62.799 61.300 0.037 0.000 1.392 35 I CB -0.495 37.558 38.000 0.088 0.000 1.065 35 I HN 0.750 nan 8.210 nan 0.000 0.418 36 N N 0.872 119.607 118.700 0.058 0.000 2.120 36 N HA -0.221 4.523 4.740 0.006 0.000 0.188 36 N C 1.506 176.983 175.510 -0.056 0.000 1.024 36 N CA 1.525 54.601 53.050 0.043 0.000 0.852 36 N CB 0.054 38.598 38.487 0.095 0.000 1.003 36 N HN 0.208 nan 8.380 nan 0.000 0.424 37 D N -0.427 119.953 120.400 -0.034 0.000 2.097 37 D HA -0.120 4.524 4.640 0.006 0.000 0.195 37 D C 2.006 178.262 176.300 -0.074 0.000 0.989 37 D CA 0.921 54.894 54.000 -0.045 0.000 0.827 37 D CB -0.391 40.392 40.800 -0.028 0.000 0.966 37 D HN 0.126 nan 8.370 nan 0.000 0.456 38 V N 1.640 121.507 119.914 -0.078 0.000 2.343 38 V HA -0.227 3.896 4.120 0.006 0.000 0.247 38 V C 2.587 178.592 176.094 -0.148 0.000 1.051 38 V CA 1.764 64.011 62.300 -0.089 0.000 1.036 38 V CB -0.817 30.967 31.823 -0.066 0.000 0.654 38 V HN 0.169 nan 8.190 nan 0.000 0.451 39 A N 0.152 122.817 122.820 -0.259 0.000 1.902 39 A HA -0.222 4.102 4.320 0.006 0.000 0.217 39 A C 2.386 179.775 177.584 -0.325 0.000 1.181 39 A CA 1.835 53.598 52.037 -0.457 0.000 0.623 39 A CB -0.463 17.831 19.000 -1.177 0.000 0.818 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 R N -0.719 119.642 120.500 -0.232 0.000 2.073 40 R HA -0.071 4.273 4.340 0.006 0.000 0.234 40 R C 2.027 178.274 176.300 -0.089 0.000 1.134 40 R CA 1.472 57.494 56.100 -0.130 0.000 0.952 40 R CB -0.622 29.631 30.300 -0.078 0.000 0.850 40 R HN 0.387 nan 8.270 nan 0.000 0.433 41 V N 1.049 120.915 119.914 -0.081 0.000 2.358 41 V HA -0.215 3.909 4.120 0.006 0.000 0.246 41 V C 2.429 178.492 176.094 -0.052 0.000 1.047 41 V CA 2.002 64.270 62.300 -0.054 0.000 1.035 41 V CB -0.659 31.137 31.823 -0.045 0.000 0.658 41 V HN 0.409 nan 8.190 nan 0.000 0.452 42 A N -0.246 122.531 122.820 -0.071 0.000 1.872 42 A HA -0.114 4.210 4.320 0.006 0.000 0.214 42 A C 2.377 179.930 177.584 -0.051 0.000 1.187 42 A CA 1.265 53.268 52.037 -0.057 0.000 0.614 42 A CB -0.283 18.676 19.000 -0.068 0.000 0.826 42 A HN 0.413 nan 8.150 nan 0.000 0.442 43 R N -0.542 119.912 120.500 -0.076 0.000 2.128 43 R HA 0.099 4.443 4.340 0.006 0.000 0.211 43 R C 0.629 176.911 176.300 -0.031 0.000 1.067 43 R CA 0.828 56.898 56.100 -0.051 0.000 1.010 43 R CB -0.423 29.837 30.300 -0.066 0.000 0.922 43 R HN 0.490 nan 8.270 nan 0.000 0.457 44 N N 0.016 118.692 118.700 -0.041 0.000 2.280 44 N HA 0.044 4.788 4.740 0.006 0.000 0.192 44 N C 0.816 176.317 175.510 -0.014 0.000 1.109 44 N CA 0.823 53.860 53.050 -0.021 0.000 0.855 44 N CB 0.893 39.367 38.487 -0.022 0.000 0.974 44 N HN 0.341 nan 8.380 nan 0.000 0.482 45 G N 1.094 109.883 108.800 -0.017 0.000 2.153 45 G HA2 -0.292 3.672 3.960 0.006 0.000 0.252 45 G HA3 -0.292 3.672 3.960 0.006 0.000 0.252 45 G C 0.114 175.009 174.900 -0.008 0.000 0.994 45 G CA 0.556 45.651 45.100 -0.008 0.000 0.698 45 G HN 0.285 nan 8.290 nan 0.000 0.521 46 T N 1.319 115.864 114.554 -0.016 0.000 2.905 46 T HA 0.324 4.678 4.350 0.006 0.000 0.299 46 T C 1.271 175.965 174.700 -0.010 0.000 1.024 46 T CA 0.074 62.166 62.100 -0.013 0.000 1.151 46 T CB 0.700 69.556 68.868 -0.021 0.000 0.987 46 T HN 0.373 nan 8.240 nan 0.000 0.535 47 L N 3.219 124.439 121.223 -0.004 0.000 2.461 47 L HA 0.344 4.688 4.340 0.006 0.000 0.272 47 L C 0.216 177.083 176.870 -0.004 0.000 1.197 47 L CA -0.458 54.382 54.840 -0.001 0.000 0.836 47 L CB 0.313 42.373 42.059 0.003 0.000 1.105 47 L HN 0.336 nan 8.230 nan 0.000 0.477 48 V N 1.336 121.249 119.914 -0.002 0.000 2.864 48 V HA 0.563 4.686 4.120 0.006 0.000 0.314 48 V C -0.310 175.783 176.094 -0.002 0.000 1.073 48 V CA -0.456 61.841 62.300 -0.005 0.000 0.956 48 V CB 2.181 34.000 31.823 -0.008 0.000 1.023 48 V HN 0.834 nan 8.190 nan 0.000 0.435 49 S N 3.062 118.760 115.700 -0.003 0.000 2.548 49 S HA 0.647 5.121 4.470 0.006 0.000 0.276 49 S C -0.815 173.783 174.600 -0.003 0.000 1.129 49 S CA -0.620 57.579 58.200 -0.001 0.000 0.931 49 S CB 1.554 64.754 63.200 -0.000 0.000 1.068 49 S HN 0.524 nan 8.310 nan 0.000 0.480 50 L N 1.867 123.089 121.223 -0.002 0.000 2.417 50 L HA 0.376 4.720 4.340 0.006 0.000 0.268 50 L C 1.246 178.115 176.870 -0.001 0.000 1.158 50 L CA -0.391 54.447 54.840 -0.002 0.000 0.819 50 L CB 0.613 42.672 42.059 -0.000 0.000 1.112 50 L HN 0.598 nan 8.230 nan 0.000 0.458 51 T N 0.924 115.478 114.554 -0.001 0.000 2.900 51 T HA -0.000 4.354 4.350 0.006 0.000 0.307 51 T C 1.128 175.828 174.700 -0.001 0.000 1.065 51 T CA -0.399 61.700 62.100 -0.001 0.000 1.105 51 T CB 0.321 69.188 68.868 -0.002 0.000 0.979 51 T HN 0.833 nan 8.240 nan 0.000 0.544 52 N N 2.983 121.683 118.700 -0.001 0.000 2.299 52 N HA -0.057 4.687 4.740 0.006 0.000 0.187 52 N C 0.411 175.921 175.510 -0.001 0.000 1.099 52 N CA -0.274 52.775 53.050 -0.000 0.000 0.867 52 N CB -0.352 38.135 38.487 -0.000 0.000 0.974 52 N HN 0.547 nan 8.380 nan 0.000 0.477 53 N N 2.740 121.439 118.700 -0.001 0.000 2.386 53 N HA -0.091 4.653 4.740 0.006 0.000 0.273 53 N C 1.095 176.605 175.510 -0.001 0.000 1.331 53 N CA 0.568 53.617 53.050 -0.001 0.000 0.891 53 N CB 0.781 39.267 38.487 -0.002 0.000 1.139 53 N HN 0.320 nan 8.380 nan 0.000 0.487 54 T N 0.787 115.341 114.554 -0.001 0.000 2.803 54 T HA -0.160 4.194 4.350 0.006 0.000 0.269 54 T C 1.030 175.729 174.700 -0.001 0.000 1.052 54 T CA 1.222 63.322 62.100 -0.001 0.000 1.136 54 T CB 0.013 68.881 68.868 -0.000 0.000 0.864 54 T HN 0.459 nan 8.240 nan 0.000 0.467 55 D N 1.348 121.748 120.400 -0.001 0.000 2.144 55 D HA -0.035 4.609 4.640 0.006 0.000 0.199 55 D C 2.162 178.461 176.300 -0.001 0.000 0.984 55 D CA 0.859 54.859 54.000 -0.001 0.000 0.834 55 D CB -0.097 40.702 40.800 -0.002 0.000 0.955 55 D HN 0.348 nan 8.370 nan 0.000 0.465 56 I N 1.248 121.818 120.570 -0.001 0.000 2.163 56 I HA -0.187 3.987 4.170 0.006 0.000 0.240 56 I C 2.693 178.810 176.117 0.001 0.000 1.081 56 I CA 0.757 62.057 61.300 -0.000 0.000 1.353 56 I CB -1.172 36.828 38.000 0.000 0.000 1.054 56 I HN 0.024 nan 8.210 nan 0.000 0.407 57 L N 0.176 121.399 121.223 0.000 0.000 2.127 57 L HA -0.261 4.083 4.340 0.006 0.000 0.211 57 L C 2.634 179.504 176.870 -0.001 0.000 1.089 57 L CA 1.223 56.063 54.840 -0.000 0.000 0.757 57 L CB -0.667 41.392 42.059 -0.001 0.000 0.899 57 L HN 0.300 nan 8.230 nan 0.000 0.434 58 Q N 0.668 120.468 119.800 -0.000 0.000 2.050 58 Q HA -0.137 4.206 4.340 0.006 0.000 0.202 58 Q C 2.154 178.154 176.000 0.001 0.000 0.980 58 Q CA 2.109 57.913 55.803 0.000 0.000 0.840 58 Q CB -0.686 28.052 28.738 0.001 0.000 0.898 58 Q HN 0.370 nan 8.270 nan 0.000 0.424 59 G N 0.601 109.400 108.800 -0.001 0.000 2.440 59 G HA2 -0.231 3.733 3.960 0.006 0.000 0.218 59 G HA3 -0.231 3.733 3.960 0.006 0.000 0.218 59 G C 1.489 176.388 174.900 -0.002 0.000 1.154 59 G CA 1.030 46.128 45.100 -0.002 0.000 0.767 59 G HN 0.430 nan 8.290 nan 0.000 0.552 60 I N 0.144 120.713 120.570 -0.001 0.000 2.179 60 I HA -0.209 3.965 4.170 0.006 0.000 0.242 60 I C 2.833 178.946 176.117 -0.007 0.000 1.088 60 I CA 1.561 62.858 61.300 -0.005 0.000 1.357 60 I CB -0.166 37.832 38.000 -0.004 0.000 1.051 60 I HN 0.205 nan 8.210 nan 0.000 0.409 61 Q N 1.236 121.035 119.800 -0.003 0.000 2.119 61 Q HA -0.121 4.223 4.340 0.006 0.000 0.201 61 Q C 2.145 178.151 176.000 0.010 0.000 0.972 61 Q CA 2.055 57.858 55.803 -0.000 0.000 0.847 61 Q CB -0.323 28.415 28.738 -0.000 0.000 0.903 61 Q HN 0.468 nan 8.270 nan 0.000 0.433 62 A N 0.020 122.847 122.820 0.012 0.000 1.908 62 A HA -0.225 4.099 4.320 0.006 0.000 0.218 62 A C 2.270 179.881 177.584 0.045 0.000 1.181 62 A CA 2.351 54.402 52.037 0.024 0.000 0.627 62 A CB -1.105 17.902 19.000 0.012 0.000 0.818 62 A HN 0.609 nan 8.150 nan 0.000 0.445 63 S N -1.212 114.504 115.700 0.027 0.000 2.423 63 S HA -0.164 4.310 4.470 0.006 0.000 0.231 63 S C 1.879 176.528 174.600 0.083 0.000 1.014 63 S CA 1.257 59.482 58.200 0.043 0.000 0.965 63 S CB -1.192 62.009 63.200 0.002 0.000 0.785 63 S HN 0.575 nan 8.310 nan 0.000 0.495 64 C N 2.156 121.480 119.300 0.040 0.000 2.466 64 C HA 0.007 4.471 4.460 0.006 0.000 0.278 64 C C 2.590 177.602 174.990 0.037 0.000 1.288 64 C CA 0.602 59.634 59.018 0.025 0.000 1.722 64 C CB -1.149 26.589 27.740 -0.004 0.000 2.017 64 C HN 0.580 nan 8.230 nan 0.000 0.488 65 D N -0.389 120.038 120.400 0.046 0.000 2.144 65 D HA -0.160 4.484 4.640 0.006 0.000 0.199 65 D C 1.686 178.019 176.300 0.055 0.000 0.984 65 D CA 1.339 55.362 54.000 0.038 0.000 0.834 65 D CB -0.533 40.292 40.800 0.040 0.000 0.955 65 D HN 0.641 nan 8.370 nan 0.000 0.465 66 Y N 1.562 121.848 120.300 -0.023 0.000 2.128 66 Y HA -0.217 4.337 4.550 0.007 0.000 0.284 66 Y C 2.152 178.037 175.900 -0.026 0.000 1.154 66 Y CA 1.292 59.378 58.100 -0.025 0.000 1.149 66 Y CB -0.177 38.266 38.460 -0.029 0.000 0.976 66 Y HN -0.128 nan 8.280 nan 0.000 0.505 67 I N 0.643 121.216 120.570 0.005 0.000 2.202 67 I HA -0.290 3.884 4.170 0.006 0.000 0.242 67 I C 1.914 177.966 176.117 -0.109 0.000 1.091 67 I CA 1.250 62.505 61.300 -0.076 0.000 1.368 67 I CB -1.479 36.530 38.000 0.016 0.000 1.058 67 I HN 0.367 nan 8.210 nan 0.000 0.410 68 N N 1.782 120.444 118.700 -0.064 0.000 2.025 68 N HA -0.207 4.537 4.740 0.006 0.000 0.194 68 N C 1.536 176.995 175.510 -0.085 0.000 1.044 68 N CA 1.598 54.613 53.050 -0.059 0.000 0.851 68 N CB -0.848 37.618 38.487 -0.034 0.000 1.036 68 N HN 0.356 nan 8.380 nan 0.000 0.422 69 N N 0.991 119.633 118.700 -0.097 0.000 2.272 69 N HA -0.074 4.670 4.740 0.006 0.000 0.185 69 N C 1.539 176.952 175.510 -0.162 0.000 1.014 69 N CA 1.151 54.136 53.050 -0.108 0.000 0.870 69 N CB -0.276 38.156 38.487 -0.092 0.000 0.975 69 N HN 0.314 nan 8.380 nan 0.000 0.433 70 A N -0.113 122.555 122.820 -0.252 0.000 1.968 70 A HA -0.007 4.317 4.320 0.006 0.000 0.217 70 A C 2.170 179.662 177.584 -0.154 0.000 1.169 70 A CA 0.888 52.757 52.037 -0.280 0.000 0.638 70 A CB -0.362 18.381 19.000 -0.428 0.000 0.812 70 A HN 0.124 nan 8.150 nan 0.000 0.446 71 V N 0.105 119.949 119.914 -0.116 0.000 2.719 71 V HA -0.164 3.960 4.120 0.006 0.000 0.252 71 V C 2.080 178.139 176.094 -0.059 0.000 1.065 71 V CA 1.796 64.053 62.300 -0.072 0.000 1.086 71 V CB -0.695 31.095 31.823 -0.054 0.000 0.700 71 V HN 0.617 nan 8.190 nan 0.000 0.467 72 E N -0.373 119.788 120.200 -0.065 0.000 2.347 72 E HA -0.064 4.290 4.350 0.006 0.000 0.196 72 E C 1.784 178.355 176.600 -0.048 0.000 1.008 72 E CA 1.006 57.377 56.400 -0.049 0.000 0.852 72 E CB 0.194 29.866 29.700 -0.047 0.000 0.783 72 E HN 0.542 nan 8.360 nan 0.000 0.505 73 S N -1.116 114.546 115.700 -0.063 0.000 3.853 73 S HA 0.567 5.041 4.470 0.006 0.000 0.186 73 S C 0.253 174.822 174.600 -0.052 0.000 0.956 73 S CA 0.044 58.211 58.200 -0.056 0.000 1.468 73 S CB 0.849 64.009 63.200 -0.067 0.000 0.854 73 S HN 0.182 nan 8.310 nan 0.000 0.807 93 S N 1.107 116.803 115.700 -0.006 0.000 2.973 93 S HA 0.845 5.319 4.470 0.006 0.000 0.317 93 S C 1.044 175.639 174.600 -0.008 0.000 1.196 93 S CA 0.235 58.430 58.200 -0.008 0.000 0.894 93 S CB 1.997 65.195 63.200 -0.004 0.000 1.292 93 S HN 0.551 nan 8.310 nan 0.000 0.614 94 R N 1.010 121.506 120.500 -0.008 0.000 2.038 94 R HA 0.354 4.698 4.340 0.006 0.000 0.214 94 R C 1.667 177.966 176.300 -0.001 0.000 1.249 94 R CA 1.411 57.506 56.100 -0.008 0.000 1.025 94 R CB -1.926 28.367 30.300 -0.011 0.000 0.911 94 R HN 0.748 nan 8.270 nan 0.000 0.456 95 E N 1.294 121.495 120.200 0.001 0.000 2.097 95 E HA -0.269 4.085 4.350 0.006 0.000 0.196 95 E C 2.257 178.864 176.600 0.012 0.000 1.000 95 E CA 1.740 58.144 56.400 0.006 0.000 0.804 95 E CB -0.075 29.628 29.700 0.006 0.000 0.740 95 E HN 0.663 nan 8.360 nan 0.000 0.454 96 Q N 0.050 119.856 119.800 0.010 0.000 2.124 96 Q HA -0.109 4.235 4.340 0.006 0.000 0.202 96 Q C 2.154 178.166 176.000 0.020 0.000 0.977 96 Q CA 1.229 57.041 55.803 0.015 0.000 0.850 96 Q CB -0.133 28.611 28.738 0.010 0.000 0.901 96 Q HN 0.224 nan 8.270 nan 0.000 0.429 97 A N 0.267 123.095 122.820 0.014 0.000 2.066 97 A HA -0.077 4.247 4.320 0.006 0.000 0.218 97 A C 2.135 179.730 177.584 0.020 0.000 1.157 97 A CA 1.197 53.244 52.037 0.017 0.000 0.670 97 A CB -0.069 18.935 19.000 0.007 0.000 0.804 97 A HN 0.192 nan 8.150 nan 0.000 0.453 98 S N -0.353 115.358 115.700 0.017 0.000 2.406 98 S HA -0.056 4.418 4.470 0.006 0.000 0.224 98 S C 1.727 176.348 174.600 0.035 0.000 1.030 98 S CA 1.041 59.252 58.200 0.017 0.000 0.958 98 S CB -0.147 63.059 63.200 0.010 0.000 0.811 98 S HN 0.707 nan 8.310 nan 0.000 0.489 99 E N 1.190 121.415 120.200 0.042 0.000 2.110 99 E HA -0.139 4.215 4.350 0.006 0.000 0.193 99 E C 1.998 178.648 176.600 0.083 0.000 0.988 99 E CA 0.870 57.307 56.400 0.062 0.000 0.804 99 E CB -0.235 29.495 29.700 0.049 0.000 0.745 99 E HN 0.237 nan 8.360 nan 0.000 0.458 100 L N 1.130 122.396 121.223 0.071 0.000 2.017 100 L HA -0.236 4.108 4.340 0.006 0.000 0.208 100 L C 2.085 179.019 176.870 0.107 0.000 1.073 100 L CA 1.784 56.678 54.840 0.090 0.000 0.745 100 L CB -0.291 41.810 42.059 0.069 0.000 0.894 100 L HN 0.040 nan 8.230 nan 0.000 0.432 101 Q N -0.850 118.992 119.800 0.069 0.000 2.084 101 Q HA -0.153 4.191 4.340 0.006 0.000 0.202 101 Q C 2.175 178.200 176.000 0.041 0.000 0.978 101 Q CA 2.175 58.005 55.803 0.045 0.000 0.844 101 Q CB -0.878 27.867 28.738 0.012 0.000 0.898 101 Q HN 0.551 nan 8.270 nan 0.000 0.426 102 T N 1.364 115.954 114.554 0.061 0.000 2.777 102 T HA -0.126 4.228 4.350 0.006 0.000 0.266 102 T C 1.683 176.490 174.700 0.179 0.000 1.040 102 T CA 1.460 63.605 62.100 0.075 0.000 1.141 102 T CB -0.312 68.623 68.868 0.113 0.000 0.868 102 T HN 0.309 nan 8.240 nan 0.000 0.444 103 N N 0.687 119.535 118.700 0.247 0.000 2.381 103 N HA -0.035 4.709 4.740 0.006 0.000 0.182 103 N C 1.624 177.357 175.510 0.371 0.000 1.025 103 N CA 0.342 53.616 53.050 0.373 0.000 0.888 103 N CB -0.351 38.312 38.487 0.294 0.000 0.965 103 N HN 0.152 nan 8.380 nan 0.000 0.438 104 L N -0.094 121.254 121.223 0.209 0.000 2.046 104 L HA -0.077 4.267 4.340 0.006 0.000 0.208 104 L C 1.909 178.609 176.870 -0.285 0.000 1.077 104 L CA 1.336 56.172 54.840 -0.007 0.000 0.747 104 L CB -0.644 41.417 42.059 0.002 0.000 0.896 104 L HN 0.039 nan 8.230 nan 0.000 0.432 105 V N -1.558 118.261 119.914 -0.159 0.000 2.392 105 V HA -0.319 3.804 4.120 0.006 0.000 0.249 105 V C 2.182 178.152 176.094 -0.207 0.000 1.059 105 V CA 2.154 64.305 62.300 -0.248 0.000 1.051 105 V CB -0.977 30.633 31.823 -0.355 0.000 0.658 105 V HN 0.550 nan 8.190 nan 0.000 0.455 106 W N 0.291 121.590 121.300 -0.002 0.000 2.378 106 W HA -0.142 4.522 4.660 0.006 0.000 0.313 106 W C 2.387 178.932 176.519 0.044 0.000 1.197 106 W CA 1.426 58.805 57.345 0.057 0.000 1.304 106 W CB -0.609 28.917 29.460 0.110 0.000 1.148 106 W HN 0.417 nan 8.180 nan 0.000 0.494 107 F N -0.960 119.151 119.950 0.268 0.000 2.699 107 F HA 0.122 4.653 4.527 0.006 0.000 0.298 107 F C 1.256 177.123 175.800 0.111 0.000 1.154 107 F CA 0.975 59.072 58.000 0.161 0.000 1.457 107 F CB -1.003 38.064 39.000 0.112 0.000 1.106 107 F HN -0.155 nan 8.300 nan 0.000 0.585 108 L N 0.472 121.468 121.223 -0.378 0.000 2.607 108 L HA 0.150 4.494 4.340 0.006 0.000 0.228 108 L C 1.205 178.033 176.870 -0.071 0.000 1.123 108 L CA 0.104 54.768 54.840 -0.293 0.000 0.890 108 L CB -0.242 41.561 42.059 -0.426 0.000 1.103 108 L HN 0.020 nan 8.230 nan 0.000 0.468 109 K N 1.604 121.956 120.400 -0.079 0.000 2.480 109 K HA 0.039 4.363 4.320 0.006 0.000 0.241 109 K C 0.397 177.050 176.600 0.088 0.000 1.261 109 K CA 0.120 56.303 56.287 -0.173 0.000 1.193 109 K CB -0.191 32.107 32.500 -0.337 0.000 1.598 109 K HN 0.114 nan 8.250 nan 0.000 0.278 110 T N -1.860 112.817 114.554 0.205 0.000 3.339 110 T HA 0.234 4.588 4.350 0.006 0.000 0.292 110 T C 0.675 175.446 174.700 0.120 0.000 1.012 110 T CA -0.690 61.502 62.100 0.153 0.000 0.937 110 T CB 0.774 69.710 68.868 0.114 0.000 1.164 110 T HN 0.248 nan 8.240 nan 0.000 0.509 111 G N 0.778 109.710 108.800 0.220 0.000 2.667 111 G HA2 0.625 4.589 3.960 0.006 0.000 0.250 111 G HA3 0.625 4.589 3.960 0.006 0.000 0.250 111 G C -0.256 174.241 174.900 -0.671 0.000 1.212 111 G CA -0.157 44.882 45.100 -0.102 0.000 0.874 111 G HN 0.987 nan 8.290 nan 0.000 0.561 112 A N -1.434 120.996 122.820 -0.650 0.000 2.586 112 A HA 0.990 5.314 4.320 0.006 0.000 0.290 112 A C 0.298 177.721 177.584 -0.267 0.000 1.086 112 A CA 0.496 52.202 52.037 -0.551 0.000 0.665 112 A CB 0.954 19.913 19.000 -0.069 0.000 1.279 112 A HN 2.743 nan 8.150 nan 0.000 0.423 113 G N 0.397 109.114 108.800 -0.137 0.000 2.587 113 G HA2 -0.037 3.927 3.960 0.006 0.000 0.212 113 G HA3 -0.037 3.927 3.960 0.006 0.000 0.212 113 G C -0.548 174.284 174.900 -0.112 0.000 1.327 113 G CA -0.226 44.718 45.100 -0.260 0.000 0.898 113 G HN 1.201 nan 8.290 nan 0.000 0.551 114 N N 0.941 119.512 118.700 -0.216 0.000 2.424 114 N HA 0.331 5.075 4.740 0.006 0.000 0.257 114 N C 0.448 175.895 175.510 -0.104 0.000 1.250 114 N CA -0.135 52.848 53.050 -0.112 0.000 0.946 114 N CB 0.483 38.896 38.487 -0.124 0.000 1.175 114 N HN 0.501 nan 8.380 nan 0.000 0.477 115 K N 1.021 121.335 120.400 -0.143 0.000 2.154 115 K HA 0.314 4.637 4.320 0.006 0.000 0.264 115 K C 0.390 176.901 176.600 -0.149 0.000 1.008 115 K CA -0.414 55.746 56.287 -0.211 0.000 0.937 115 K CB 0.755 33.050 32.500 -0.342 0.000 1.002 115 K HN 0.390 nan 8.250 nan 0.000 0.469 116 L N 2.682 123.834 121.223 -0.118 0.000 2.436 116 L HA 0.183 4.527 4.340 0.006 0.000 0.265 116 L C -1.832 174.999 176.870 -0.065 0.000 1.168 116 L CA -1.869 52.924 54.840 -0.079 0.000 0.815 116 L CB 0.184 42.221 42.059 -0.038 0.000 1.109 116 L HN 0.281 nan 8.230 nan 0.000 0.462 117 P HA 0.064 nan 4.420 nan 0.000 0.268 117 P C 0.796 178.089 177.300 -0.011 0.000 1.205 117 P CA -0.235 62.845 63.100 -0.033 0.000 0.771 117 P CB 0.601 32.284 31.700 -0.028 0.000 0.858 118 L N 1.853 123.080 121.223 0.005 0.000 2.081 118 L HA -0.291 4.053 4.340 0.006 0.000 0.212 118 L C 2.237 179.116 176.870 0.014 0.000 1.080 118 L CA 2.032 56.888 54.840 0.026 0.000 0.754 118 L CB -0.956 41.126 42.059 0.038 0.000 0.893 118 L HN 0.466 nan 8.230 nan 0.000 0.433 119 A N -0.220 122.602 122.820 0.002 0.000 1.933 119 A HA -0.218 4.106 4.320 0.006 0.000 0.218 119 A C 1.914 179.491 177.584 -0.011 0.000 1.175 119 A CA 1.893 53.925 52.037 -0.008 0.000 0.628 119 A CB -0.413 18.579 19.000 -0.013 0.000 0.814 119 A HN 0.383 nan 8.150 nan 0.000 0.444 120 D N -0.293 120.101 120.400 -0.010 0.000 2.178 120 D HA -0.075 4.569 4.640 0.006 0.000 0.202 120 D C 2.017 178.320 176.300 0.005 0.000 0.974 120 D CA 1.309 55.302 54.000 -0.011 0.000 0.841 120 D CB -0.264 40.520 40.800 -0.025 0.000 0.953 120 D HN 0.260 nan 8.370 nan 0.000 0.478 121 V N 1.051 120.976 119.914 0.017 0.000 2.453 121 V HA -0.162 3.962 4.120 0.006 0.000 0.247 121 V C 2.446 178.555 176.094 0.026 0.000 1.048 121 V CA 1.252 63.573 62.300 0.034 0.000 1.049 121 V CB -0.330 31.524 31.823 0.052 0.000 0.672 121 V HN 0.090 nan 8.190 nan 0.000 0.457 122 R N 0.290 120.799 120.500 0.015 0.000 2.081 122 R HA -0.092 4.251 4.340 0.006 0.000 0.235 122 R C 2.457 178.753 176.300 -0.007 0.000 1.131 122 R CA 1.440 57.544 56.100 0.007 0.000 0.960 122 R CB -0.565 29.734 30.300 -0.002 0.000 0.856 122 R HN 0.525 nan 8.270 nan 0.000 0.436 123 A N 1.236 124.048 122.820 -0.014 0.000 1.902 123 A HA -0.117 4.207 4.320 0.006 0.000 0.217 123 A C 2.364 179.938 177.584 -0.017 0.000 1.181 123 A CA 1.672 53.695 52.037 -0.023 0.000 0.623 123 A CB -0.623 18.362 19.000 -0.025 0.000 0.818 123 A HN 0.398 nan 8.150 nan 0.000 0.443 124 A N -0.472 122.347 122.820 -0.002 0.000 1.902 124 A HA -0.138 4.186 4.320 0.006 0.000 0.217 124 A C 2.278 179.849 177.584 -0.022 0.000 1.181 124 A CA 1.853 53.891 52.037 0.003 0.000 0.623 124 A CB -0.542 18.477 19.000 0.033 0.000 0.818 124 A HN 0.537 nan 8.150 nan 0.000 0.443 125 M N -1.329 118.260 119.600 -0.019 0.000 2.132 125 M HA -0.101 4.383 4.480 0.006 0.000 0.263 125 M C 2.232 178.498 176.300 -0.057 0.000 1.065 125 M CA 1.401 56.677 55.300 -0.040 0.000 1.122 125 M CB -0.489 32.100 32.600 -0.019 0.000 1.365 125 M HN 0.469 nan 8.290 nan 0.000 0.411 126 L N 1.050 122.247 121.223 -0.042 0.000 2.042 126 L HA -0.187 4.157 4.340 0.006 0.000 0.210 126 L C 2.067 178.898 176.870 -0.065 0.000 1.076 126 L CA 1.890 56.702 54.840 -0.047 0.000 0.749 126 L CB -0.618 41.417 42.059 -0.039 0.000 0.893 126 L HN 0.261 nan 8.230 nan 0.000 0.432 127 L N -1.167 120.017 121.223 -0.065 0.000 2.109 127 L HA -0.146 4.198 4.340 0.006 0.000 0.207 127 L C 2.730 179.520 176.870 -0.133 0.000 1.086 127 L CA 1.154 55.949 54.840 -0.076 0.000 0.760 127 L CB -0.616 41.413 42.059 -0.051 0.000 0.910 127 L HN 0.278 nan 8.230 nan 0.000 0.437 128 R N 1.043 121.445 120.500 -0.164 0.000 2.073 128 R HA -0.135 4.208 4.340 0.006 0.000 0.234 128 R C 2.282 178.280 176.300 -0.503 0.000 1.134 128 R CA 1.831 57.742 56.100 -0.316 0.000 0.952 128 R CB -0.624 29.537 30.300 -0.232 0.000 0.850 128 R HN 0.291 nan 8.270 nan 0.000 0.433 129 A N 0.328 122.987 122.820 -0.269 0.000 1.902 129 A HA -0.206 4.118 4.320 0.006 0.000 0.217 129 A C 2.060 179.575 177.584 -0.115 0.000 1.181 129 A CA 1.854 53.796 52.037 -0.158 0.000 0.623 129 A CB -0.949 18.012 19.000 -0.065 0.000 0.818 129 A HN 0.555 nan 8.150 nan 0.000 0.443 130 N N -0.094 118.542 118.700 -0.107 0.000 2.149 130 N HA -0.148 4.596 4.740 0.006 0.000 0.188 130 N C 1.915 177.386 175.510 -0.065 0.000 1.019 130 N CA 1.865 54.875 53.050 -0.066 0.000 0.857 130 N CB -0.300 38.152 38.487 -0.059 0.000 0.997 130 N HN 0.357 nan 8.380 nan 0.000 0.426 131 S N -1.047 114.579 115.700 -0.122 0.000 2.368 131 S HA -0.117 4.357 4.470 0.006 0.000 0.224 131 S C 1.632 176.239 174.600 0.012 0.000 1.029 131 S CA 1.155 59.303 58.200 -0.085 0.000 0.988 131 S CB -0.524 62.592 63.200 -0.140 0.000 0.838 131 S HN 0.579 nan 8.310 nan 0.000 0.462 132 H N -0.082 118.976 119.070 -0.019 0.000 2.423 132 H HA 0.040 4.600 4.556 0.007 0.000 0.297 132 H C 1.913 177.230 175.328 -0.020 0.000 1.075 132 H CA 1.209 57.244 56.048 -0.021 0.000 1.342 132 H CB -0.017 29.727 29.762 -0.029 0.000 1.395 132 H HN 0.353 nan 8.280 nan 0.000 0.530 133 M N 0.325 119.983 119.600 0.096 0.000 2.539 133 M HA -0.097 4.387 4.480 0.006 0.000 0.261 133 M C 1.524 177.841 176.300 0.029 0.000 1.069 133 M CA 0.913 56.240 55.300 0.046 0.000 1.081 133 M CB -0.380 32.232 32.600 0.020 0.000 1.412 133 M HN 0.222 nan 8.290 nan 0.000 0.482 134 R N 0.175 120.694 120.500 0.031 0.000 2.285 134 R HA 0.062 4.405 4.340 0.006 0.000 0.213 134 R C 1.274 177.583 176.300 0.014 0.000 1.068 134 R CA 0.807 56.916 56.100 0.016 0.000 1.004 134 R CB -0.841 29.467 30.300 0.013 0.000 0.873 134 R HN 0.574 nan 8.270 nan 0.000 0.467 135 G N -0.080 108.733 108.800 0.022 0.000 2.179 135 G HA2 -0.312 3.651 3.960 0.006 0.000 0.257 135 G HA3 -0.312 3.651 3.960 0.006 0.000 0.257 135 G C 0.562 175.461 174.900 -0.001 0.000 1.010 135 G CA 0.498 45.603 45.100 0.008 0.000 0.736 135 G HN 0.517 nan 8.290 nan 0.000 0.513 136 A N -0.884 121.941 122.820 0.008 0.000 2.538 136 A HA 0.730 5.054 4.320 0.006 0.000 0.269 136 A C 1.802 179.389 177.584 0.005 0.000 1.231 136 A CA 1.407 53.442 52.037 -0.002 0.000 0.948 136 A CB 0.263 19.266 19.000 0.005 0.000 1.110 136 A HN 0.670 nan 8.150 nan 0.000 0.529 137 S N -1.004 114.701 115.700 0.009 0.000 2.497 137 S HA 0.358 4.832 4.470 0.006 0.000 0.218 137 S C 1.354 175.933 174.600 -0.035 0.000 1.023 137 S CA 0.580 58.779 58.200 -0.001 0.000 0.913 137 S CB 0.282 63.492 63.200 0.018 0.000 0.800 137 S HN 1.632 nan 8.310 nan 0.000 0.505 138 G N 2.043 110.823 108.800 -0.034 0.000 2.225 138 G HA2 -0.250 3.714 3.960 0.006 0.000 0.264 138 G HA3 -0.250 3.714 3.960 0.006 0.000 0.264 138 G C -0.158 174.698 174.900 -0.074 0.000 1.060 138 G CA 0.312 45.398 45.100 -0.024 0.000 0.833 138 G HN 0.548 nan 8.290 nan 0.000 0.498 139 I N -0.483 120.005 120.570 -0.136 0.000 2.493 139 I HA 0.602 4.776 4.170 0.006 0.000 0.298 139 I C 0.723 176.757 176.117 -0.138 0.000 0.998 139 I CA -1.588 59.595 61.300 -0.195 0.000 1.137 139 I CB 0.840 38.584 38.000 -0.428 0.000 1.310 139 I HN 0.157 nan 8.210 nan 0.000 0.445 140 R N 4.973 125.407 120.500 -0.110 0.000 2.570 140 R HA 0.010 4.354 4.340 0.006 0.000 0.277 140 R C 0.909 177.166 176.300 -0.071 0.000 1.039 140 R CA -0.302 55.753 56.100 -0.075 0.000 1.065 140 R CB 0.527 30.789 30.300 -0.064 0.000 0.964 140 R HN 0.608 nan 8.270 nan 0.000 0.428 141 L N 3.385 124.581 121.223 -0.046 0.000 2.127 141 L HA -0.214 4.129 4.340 0.006 0.000 0.211 141 L C 2.026 178.875 176.870 -0.034 0.000 1.089 141 L CA 1.959 56.781 54.840 -0.031 0.000 0.757 141 L CB -0.494 41.553 42.059 -0.019 0.000 0.899 141 L HN 0.745 nan 8.230 nan 0.000 0.434 142 E N -1.021 119.155 120.200 -0.040 0.000 2.153 142 E HA -0.253 4.101 4.350 0.006 0.000 0.194 142 E C 2.082 178.646 176.600 -0.061 0.000 0.988 142 E CA 1.218 57.593 56.400 -0.042 0.000 0.811 142 E CB -0.156 29.521 29.700 -0.039 0.000 0.746 142 E HN 0.476 nan 8.360 nan 0.000 0.466 143 L N 0.852 122.030 121.223 -0.075 0.000 2.131 143 L HA -0.008 4.336 4.340 0.006 0.000 0.206 143 L C 2.024 178.847 176.870 -0.078 0.000 1.087 143 L CA 1.287 56.068 54.840 -0.098 0.000 0.767 143 L CB -0.234 41.755 42.059 -0.116 0.000 0.917 143 L HN 0.232 nan 8.230 nan 0.000 0.441 144 I N -0.610 119.939 120.570 -0.035 0.000 2.252 144 I HA -0.269 3.905 4.170 0.006 0.000 0.245 144 I C 2.376 178.481 176.117 -0.020 0.000 1.102 144 I CA 1.150 62.464 61.300 0.024 0.000 1.385 144 I CB -0.408 37.624 38.000 0.054 0.000 1.064 144 I HN 0.192 nan 8.210 nan 0.000 0.414 145 K N 1.517 121.899 120.400 -0.031 0.000 2.147 145 K HA -0.213 4.111 4.320 0.006 0.000 0.205 145 K C 2.137 178.709 176.600 -0.047 0.000 1.049 145 K CA 1.310 57.580 56.287 -0.028 0.000 0.936 145 K CB -0.199 32.289 32.500 -0.021 0.000 0.722 145 K HN -0.047 nan 8.250 nan 0.000 0.446 146 R N 0.227 120.671 120.500 -0.094 0.000 2.105 146 R HA 0.021 4.365 4.340 0.006 0.000 0.239 146 R C 1.947 178.098 176.300 -0.249 0.000 1.135 146 R CA 1.894 57.891 56.100 -0.173 0.000 0.967 146 R CB -0.286 29.850 30.300 -0.273 0.000 0.861 146 R HN 0.334 nan 8.270 nan 0.000 0.442 147 M N -0.339 119.138 119.600 -0.205 0.000 2.254 147 M HA -0.079 4.404 4.480 0.006 0.000 0.265 147 M C 2.131 178.409 176.300 -0.036 0.000 1.066 147 M CA 1.655 56.857 55.300 -0.164 0.000 1.123 147 M CB -0.243 32.286 32.600 -0.119 0.000 1.388 147 M HN 0.273 nan 8.290 nan 0.000 0.425 148 E N 1.478 121.664 120.200 -0.023 0.000 2.051 148 E HA -0.197 4.157 4.350 0.006 0.000 0.192 148 E C 1.858 178.481 176.600 0.038 0.000 0.991 148 E CA 1.337 57.740 56.400 0.006 0.000 0.799 148 E CB -0.067 29.633 29.700 0.001 0.000 0.748 148 E HN 0.497 nan 8.360 nan 0.000 0.449 149 I N 0.255 120.859 120.570 0.057 0.000 2.163 149 I HA -0.277 3.897 4.170 0.006 0.000 0.243 149 I C 2.347 178.559 176.117 0.159 0.000 1.085 149 I CA 1.283 62.643 61.300 0.100 0.000 1.347 149 I CB -0.418 37.655 38.000 0.120 0.000 1.044 149 I HN 0.164 nan 8.210 nan 0.000 0.408 150 F N 0.667 120.551 119.950 -0.110 0.000 2.126 150 F HA -0.264 4.267 4.527 0.006 0.000 0.299 150 F C 2.455 178.176 175.800 -0.131 0.000 1.096 150 F CA 0.993 58.897 58.000 -0.159 0.000 1.255 150 F CB -0.223 38.690 39.000 -0.146 0.000 0.997 150 F HN -0.001 nan 8.300 nan 0.000 0.479 151 L N -0.178 121.114 121.223 0.116 0.000 2.017 151 L HA -0.271 4.073 4.340 0.006 0.000 0.208 151 L C 2.025 178.902 176.870 0.012 0.000 1.073 151 L CA 1.169 56.033 54.840 0.040 0.000 0.745 151 L CB -0.642 41.433 42.059 0.026 0.000 0.894 151 L HN 0.158 nan 8.230 nan 0.000 0.432 152 N N -0.044 118.666 118.700 0.017 0.000 2.331 152 N HA -0.063 4.681 4.740 0.006 0.000 0.180 152 N C 1.672 177.186 175.510 0.007 0.000 1.019 152 N CA 1.259 54.316 53.050 0.012 0.000 0.881 152 N CB -0.099 38.399 38.487 0.018 0.000 0.972 152 N HN 0.276 nan 8.380 nan 0.000 0.435 153 A N 0.014 122.821 122.820 -0.023 0.000 2.169 153 A HA 0.379 4.703 4.320 0.006 0.000 0.212 153 A C 1.374 178.928 177.584 -0.051 0.000 1.153 153 A CA 0.800 52.816 52.037 -0.035 0.000 0.756 153 A CB -0.296 18.618 19.000 -0.144 0.000 0.813 153 A HN 0.278 nan 8.150 nan 0.000 0.471 154 G N -1.108 107.637 108.800 -0.091 0.000 2.171 154 G HA2 -0.137 3.826 3.960 0.006 0.000 0.238 154 G HA3 -0.137 3.826 3.960 0.006 0.000 0.238 154 G C -0.100 174.678 174.900 -0.204 0.000 1.039 154 G CA 0.099 45.161 45.100 -0.063 0.000 0.759 154 G HN 0.840 nan 8.290 nan 0.000 0.501 155 V N 0.979 120.632 119.914 -0.435 0.000 2.347 155 V HA 0.680 4.803 4.120 0.006 0.000 0.280 155 V C 0.366 176.276 176.094 -0.306 0.000 1.021 155 V CA 0.007 61.911 62.300 -0.660 0.000 0.847 155 V CB 1.710 32.713 31.823 -1.367 0.000 0.990 155 V HN 0.358 nan 8.190 nan 0.000 0.444 156 T N 7.375 121.821 114.554 -0.180 0.000 2.833 156 T HA 0.400 4.754 4.350 0.006 0.000 0.297 156 T C -2.726 171.957 174.700 -0.028 0.000 1.015 156 T CA -1.364 60.718 62.100 -0.030 0.000 0.963 156 T CB 1.794 70.674 68.868 0.019 0.000 0.955 156 T HN 0.341 nan 8.240 nan 0.000 0.449 157 P HA 0.123 nan 4.420 nan 0.000 0.268 157 P C -0.674 176.700 177.300 0.124 0.000 1.205 157 P CA -0.401 62.731 63.100 0.054 0.000 0.771 157 P CB 0.263 32.051 31.700 0.148 0.000 0.858 158 Y N 1.425 121.738 120.300 0.022 0.000 2.377 158 Y HA 0.283 4.836 4.550 0.006 0.000 0.330 158 Y C 0.647 176.437 175.900 -0.183 0.000 1.108 158 Y CA -0.376 57.663 58.100 -0.101 0.000 1.308 158 Y CB 0.125 38.491 38.460 -0.156 0.000 1.216 158 Y HN 0.021 nan 8.280 nan 0.000 0.518 159 V N 4.895 124.748 119.914 -0.102 0.000 2.709 159 V HA 0.337 4.461 4.120 0.006 0.000 0.308 159 V C -0.837 175.077 176.094 -0.300 0.000 1.062 159 V CA -1.471 60.681 62.300 -0.247 0.000 0.901 159 V CB 1.513 33.319 31.823 -0.029 0.000 1.003 159 V HN 0.465 nan 8.190 nan 0.000 0.425 160 Y N 1.973 122.074 120.300 -0.332 0.000 2.307 160 Y HA 0.221 4.774 4.550 0.006 0.000 0.324 160 Y C 1.671 177.514 175.900 -0.095 0.000 1.238 160 Y CA -0.300 57.651 58.100 -0.248 0.000 1.280 160 Y CB 0.887 39.171 38.460 -0.294 0.000 1.248 160 Y HN 0.844 nan 8.280 nan 0.000 0.508 161 E N 0.655 120.850 120.200 -0.009 0.000 2.285 161 E HA 0.003 4.357 4.350 0.006 0.000 0.194 161 E C -0.636 176.070 176.600 0.177 0.000 0.997 161 E CA 0.620 56.993 56.400 -0.046 0.000 0.845 161 E CB 0.031 29.500 29.700 -0.384 0.000 0.782 161 E HN 0.442 nan 8.360 nan 0.000 0.491 162 F N -0.407 119.660 119.950 0.195 0.000 2.450 162 F HA 0.569 5.100 4.527 0.006 0.000 0.332 162 F C 1.153 176.968 175.800 0.025 0.000 1.093 162 F CA -0.360 57.710 58.000 0.117 0.000 1.003 162 F CB 2.345 41.365 39.000 0.033 0.000 1.151 162 F HN 0.096 nan 8.300 nan 0.000 0.474 163 G N 0.904 109.812 108.800 0.180 0.000 3.259 163 G HA2 -0.132 3.832 3.960 0.006 0.000 0.217 163 G HA3 -0.132 3.832 3.960 0.006 0.000 0.217 163 G C -0.405 174.433 174.900 -0.103 0.000 0.993 163 G CA -0.081 45.027 45.100 0.013 0.000 0.836 163 G HN 0.689 nan 8.290 nan 0.000 0.514 164 S N 0.490 116.055 115.700 -0.224 0.000 2.482 164 S HA 0.639 5.113 4.470 0.006 0.000 0.303 164 S C 1.093 175.683 174.600 -0.017 0.000 1.091 164 S CA -0.317 57.741 58.200 -0.237 0.000 1.057 164 S CB 0.967 63.794 63.200 -0.622 0.000 1.031 164 S HN 0.901 nan 8.310 nan 0.000 0.485 165 I N 2.089 122.657 120.570 -0.002 0.000 3.928 165 I HA 0.545 4.718 4.170 0.006 0.000 0.335 165 I C 0.925 177.074 176.117 0.052 0.000 1.325 165 I CA -0.208 61.115 61.300 0.039 0.000 1.107 165 I CB -0.848 37.159 38.000 0.011 0.000 1.014 165 I HN 0.841 nan 8.210 nan 0.000 0.400 171 L N -0.225 120.945 121.223 -0.088 0.000 1.976 171 L HA -0.252 4.092 4.340 0.006 0.000 0.223 171 L C 2.394 179.224 176.870 -0.067 0.000 1.081 171 L CA 1.650 56.439 54.840 -0.086 0.000 0.784 171 L CB -0.608 41.390 42.059 -0.101 0.000 0.896 171 L HN 0.096 nan 8.230 nan 0.000 0.438 172 V N -0.281 119.597 119.914 -0.060 0.000 2.233 172 V HA -0.209 3.915 4.120 0.006 0.000 0.247 172 V C -0.099 176.082 176.094 0.145 0.000 1.050 172 V CA 2.389 64.710 62.300 0.036 0.000 1.010 172 V CB -1.675 30.165 31.823 0.029 0.000 0.637 172 V HN 0.328 nan 8.190 nan 0.000 0.444 173 P HA -0.144 nan 4.420 nan 0.000 0.215 173 P C 1.942 179.324 177.300 0.138 0.000 1.157 173 P CA 1.489 64.609 63.100 0.034 0.000 0.868 173 P CB -0.094 31.541 31.700 -0.108 0.000 0.788 174 L N -0.544 120.718 121.223 0.065 0.000 2.191 174 L HA -0.145 4.199 4.340 0.006 0.000 0.212 174 L C 2.488 179.390 176.870 0.052 0.000 1.103 174 L CA 1.762 56.634 54.840 0.053 0.000 0.769 174 L CB -1.047 41.019 42.059 0.012 0.000 0.908 174 L HN 0.135 nan 8.230 nan 0.000 0.438 175 S N -1.155 114.586 115.700 0.067 0.000 2.423 175 S HA -0.196 4.278 4.470 0.006 0.000 0.231 175 S C 1.882 176.515 174.600 0.055 0.000 1.014 175 S CA 0.746 58.942 58.200 -0.006 0.000 0.965 175 S CB -0.589 62.570 63.200 -0.068 0.000 0.785 175 S HN 0.426 nan 8.310 nan 0.000 0.495 176 Y N 1.408 121.775 120.300 0.112 0.000 2.263 176 Y HA 0.181 4.735 4.550 0.007 0.000 0.292 176 Y C 2.283 178.252 175.900 0.115 0.000 1.130 176 Y CA 1.028 59.270 58.100 0.236 0.000 1.179 176 Y CB -0.273 38.288 38.460 0.167 0.000 0.998 176 Y HN 0.244 nan 8.280 nan 0.000 0.532 177 I N -0.972 119.707 120.570 0.182 0.000 2.252 177 I HA -0.273 3.901 4.170 0.006 0.000 0.245 177 I C 2.172 178.238 176.117 -0.086 0.000 1.102 177 I CA 1.409 62.743 61.300 0.057 0.000 1.385 177 I CB -0.553 37.468 38.000 0.035 0.000 1.064 177 I HN 0.167 nan 8.210 nan 0.000 0.414 178 T N 0.553 115.033 114.554 -0.123 0.000 2.643 178 T HA -0.145 4.209 4.350 0.006 0.000 0.264 178 T C 1.962 176.429 174.700 -0.388 0.000 1.045 178 T CA 1.674 63.640 62.100 -0.223 0.000 1.155 178 T CB -0.873 67.880 68.868 -0.192 0.000 0.863 178 T HN 0.561 nan 8.240 nan 0.000 0.420 179 G N 0.853 109.280 108.800 -0.622 0.000 2.475 179 G HA2 -0.214 3.750 3.960 0.006 0.000 0.220 179 G HA3 -0.214 3.750 3.960 0.006 0.000 0.220 179 G C 1.879 176.192 174.900 -0.978 0.000 1.125 179 G CA 1.248 45.550 45.100 -1.331 0.000 0.755 179 G HN 0.497 nan 8.290 nan 0.000 0.565 180 S N 0.260 115.683 115.700 -0.462 0.000 2.357 180 S HA 0.045 4.519 4.470 0.006 0.000 0.221 180 S C 2.294 176.876 174.600 -0.031 0.000 1.031 180 S CA 0.631 58.770 58.200 -0.102 0.000 0.982 180 S CB -0.230 63.042 63.200 0.120 0.000 0.853 180 S HN 0.312 nan 8.310 nan 0.000 0.458 181 L N 1.568 122.661 121.223 -0.215 0.000 2.079 181 L HA -0.096 4.248 4.340 0.006 0.000 0.210 181 L C 2.228 178.943 176.870 -0.258 0.000 1.081 181 L CA 1.248 55.807 54.840 -0.469 0.000 0.752 181 L CB -0.605 41.114 42.059 -0.566 0.000 0.896 181 L HN 0.448 nan 8.230 nan 0.000 0.433 182 I N -3.602 116.822 120.570 -0.245 0.000 3.603 182 I HA 0.293 4.467 4.170 0.006 0.000 0.297 182 I C 1.267 177.298 176.117 -0.143 0.000 1.269 182 I CA 0.543 61.730 61.300 -0.189 0.000 1.361 182 I CB -0.363 37.507 38.000 -0.217 0.000 1.063 182 I HN 0.227 nan 8.210 nan 0.000 0.448 183 G N 2.689 111.398 108.800 -0.152 0.000 2.272 183 G HA2 -0.298 3.666 3.960 0.006 0.000 0.280 183 G HA3 -0.298 3.666 3.960 0.006 0.000 0.280 183 G C 0.531 175.363 174.900 -0.113 0.000 1.067 183 G CA 0.531 45.578 45.100 -0.089 0.000 0.902 183 G HN 0.483 nan 8.290 nan 0.000 0.500 184 L N -0.204 120.857 121.223 -0.269 0.000 2.079 184 L HA 0.261 4.605 4.340 0.006 0.000 0.210 184 L C 0.929 177.810 176.870 0.017 0.000 1.081 184 L CA 2.818 57.528 54.840 -0.215 0.000 0.752 184 L CB -0.052 41.687 42.059 -0.533 0.000 0.896 184 L HN 0.639 nan 8.230 nan 0.000 0.433 185 D N -4.260 116.207 120.400 0.111 0.000 2.648 185 D HA 0.250 4.894 4.640 0.006 0.000 0.244 185 D C -2.444 174.015 176.300 0.266 0.000 1.244 185 D CA -0.986 53.176 54.000 0.271 0.000 0.772 185 D CB 1.421 42.483 40.800 0.436 0.000 1.379 185 D HN -0.329 nan 8.370 nan 0.000 0.428 186 P HA -0.036 nan 4.420 nan 0.000 0.226 186 P C 0.897 178.277 177.300 0.132 0.000 1.153 186 P CA 0.854 64.040 63.100 0.144 0.000 0.777 186 P CB 0.081 31.849 31.700 0.113 0.000 0.794 187 S N -1.737 114.040 115.700 0.128 0.000 2.447 187 S HA -0.087 4.386 4.470 0.006 0.000 0.233 187 S C 0.540 175.060 174.600 -0.134 0.000 1.006 187 S CA 0.499 58.694 58.200 -0.008 0.000 0.957 187 S CB -1.205 61.959 63.200 -0.061 0.000 0.773 187 S HN -0.023 nan 8.310 nan 0.000 0.507 188 F N 3.071 123.009 119.950 -0.021 0.000 2.421 188 F HA 0.478 5.009 4.527 0.006 0.000 0.358 188 F C 0.768 176.555 175.800 -0.022 0.000 1.115 188 F CA -0.627 57.352 58.000 -0.034 0.000 1.160 188 F CB 0.721 39.657 39.000 -0.105 0.000 1.123 188 F HN -0.159 nan 8.300 nan 0.000 0.508 189 K N 3.230 123.692 120.400 0.102 0.000 2.118 189 K HA 0.801 5.124 4.320 0.006 0.000 0.254 189 K C -0.395 175.960 176.600 -0.410 0.000 0.961 189 K CA -0.725 55.507 56.287 -0.091 0.000 0.876 189 K CB 2.252 34.762 32.500 0.017 0.000 1.077 189 K HN 0.456 nan 8.250 nan 0.000 0.440 190 V N -2.529 117.008 119.914 -0.628 0.000 3.181 190 V HA 0.499 4.623 4.120 0.006 0.000 0.308 190 V C -1.317 174.349 176.094 -0.713 0.000 1.214 190 V CA -1.104 60.783 62.300 -0.687 0.000 1.053 190 V CB 2.229 33.858 31.823 -0.322 0.000 1.069 190 V HN 0.743 nan 8.190 nan 0.000 0.441 191 D N 0.893 121.044 120.400 -0.415 0.000 2.303 191 D HA 0.445 5.089 4.640 0.006 0.000 0.236 191 D C -1.194 175.095 176.300 -0.019 0.000 1.068 191 D CA -0.335 53.613 54.000 -0.086 0.000 0.830 191 D CB 1.444 42.325 40.800 0.136 0.000 1.109 191 D HN 0.668 nan 8.370 nan 0.000 0.496 192 F N 4.930 124.806 119.950 -0.123 0.000 2.310 192 F HA 0.262 4.793 4.527 0.007 0.000 0.365 192 F C 0.164 175.919 175.800 -0.076 0.000 1.080 192 F CA -0.966 56.957 58.000 -0.129 0.000 1.187 192 F CB 0.232 39.143 39.000 -0.148 0.000 1.465 192 F HN 0.402 nan 8.300 nan 0.000 0.496 193 N N 3.723 122.598 118.700 0.291 0.000 2.721 193 N HA -0.228 4.516 4.740 0.006 0.000 0.249 193 N C 0.637 176.194 175.510 0.079 0.000 1.072 193 N CA 1.312 54.457 53.050 0.157 0.000 0.710 193 N CB -1.082 37.498 38.487 0.156 0.000 0.993 193 N HN 1.042 nan 8.380 nan 0.000 0.547 194 G N -1.307 107.542 108.800 0.081 0.000 3.638 194 G HA2 -0.161 3.803 3.960 0.006 0.000 0.196 194 G HA3 -0.161 3.803 3.960 0.006 0.000 0.196 194 G C -0.164 174.773 174.900 0.062 0.000 1.315 194 G CA 0.199 45.331 45.100 0.054 0.000 0.944 194 G HN 0.411 nan 8.290 nan 0.000 0.434 195 K N 1.093 121.528 120.400 0.058 0.000 2.340 195 K HA 0.549 4.873 4.320 0.006 0.000 0.244 195 K C -0.602 176.047 176.600 0.083 0.000 0.973 195 K CA -0.640 55.686 56.287 0.065 0.000 0.828 195 K CB 2.215 34.732 32.500 0.029 0.000 1.226 195 K HN 0.207 nan 8.250 nan 0.000 0.437 196 E N 2.566 122.834 120.200 0.113 0.000 2.413 196 E HA 0.067 4.420 4.350 0.006 0.000 0.263 196 E C -0.877 175.744 176.600 0.034 0.000 1.015 196 E CA 0.522 56.986 56.400 0.106 0.000 0.916 196 E CB 0.582 30.404 29.700 0.203 0.000 0.947 196 E HN 0.369 nan 8.360 nan 0.000 0.440 197 M N 2.876 122.460 119.600 -0.028 0.000 2.534 197 M HA 0.151 4.635 4.480 0.006 0.000 0.280 197 M C -1.324 174.957 176.300 -0.032 0.000 1.217 197 M CA -0.966 54.331 55.300 -0.005 0.000 0.893 197 M CB 2.048 34.668 32.600 0.033 0.000 1.730 197 M HN 0.535 nan 8.290 nan 0.000 0.483 198 D N 1.226 121.632 120.400 0.010 0.000 2.313 198 D HA 0.356 4.999 4.640 0.006 0.000 0.247 198 D C 0.653 176.968 176.300 0.024 0.000 1.094 198 D CA -0.250 53.767 54.000 0.028 0.000 0.925 198 D CB 1.664 42.499 40.800 0.059 0.000 1.188 198 D HN 0.700 nan 8.370 nan 0.000 0.430 199 A N 2.375 125.224 122.820 0.048 0.000 1.873 199 A HA -0.117 4.207 4.320 0.006 0.000 0.218 199 A C -0.319 177.290 177.584 0.041 0.000 1.193 199 A CA 1.506 53.567 52.037 0.040 0.000 0.629 199 A CB -1.684 17.354 19.000 0.063 0.000 0.826 199 A HN 0.521 nan 8.150 nan 0.000 0.447 200 P HA -0.132 nan 4.420 nan 0.000 0.216 200 P C 1.497 178.824 177.300 0.045 0.000 1.153 200 P CA 2.017 65.145 63.100 0.047 0.000 0.858 200 P CB -0.269 31.464 31.700 0.056 0.000 0.789 201 T N -0.891 113.690 114.554 0.046 0.000 2.788 201 T HA -0.128 4.226 4.350 0.006 0.000 0.268 201 T C 1.860 176.599 174.700 0.066 0.000 1.044 201 T CA 1.582 63.709 62.100 0.047 0.000 1.139 201 T CB -0.883 68.009 68.868 0.041 0.000 0.867 201 T HN 0.058 nan 8.240 nan 0.000 0.454 202 A N 1.265 124.123 122.820 0.063 0.000 1.898 202 A HA 0.050 4.374 4.320 0.006 0.000 0.216 202 A C 2.285 179.895 177.584 0.044 0.000 1.181 202 A CA 1.075 53.162 52.037 0.084 0.000 0.620 202 A CB -0.802 18.127 19.000 -0.118 0.000 0.819 202 A HN 0.470 nan 8.150 nan 0.000 0.442 203 L N -1.042 120.200 121.223 0.032 0.000 2.131 203 L HA -0.189 4.154 4.340 0.006 0.000 0.210 203 L C 2.877 179.783 176.870 0.060 0.000 1.092 203 L CA 1.247 56.123 54.840 0.060 0.000 0.759 203 L CB -0.483 41.619 42.059 0.072 0.000 0.903 203 L HN 0.385 nan 8.230 nan 0.000 0.435 204 R N -0.314 120.219 120.500 0.056 0.000 2.075 204 R HA -0.153 4.190 4.340 0.006 0.000 0.232 204 R C 2.241 178.573 176.300 0.055 0.000 1.126 204 R CA 1.186 57.315 56.100 0.047 0.000 0.963 204 R CB -0.280 30.043 30.300 0.038 0.000 0.858 204 R HN 0.470 nan 8.270 nan 0.000 0.435 205 Q N 0.393 120.240 119.800 0.078 0.000 2.224 205 Q HA -0.061 4.283 4.340 0.006 0.000 0.203 205 Q C 1.802 177.871 176.000 0.115 0.000 0.970 205 Q CA 0.926 56.779 55.803 0.085 0.000 0.865 205 Q CB 0.117 28.915 28.738 0.100 0.000 0.922 205 Q HN 0.344 nan 8.270 nan 0.000 0.445 206 L N -0.017 121.282 121.223 0.126 0.000 2.591 206 L HA 0.067 4.410 4.340 0.006 0.000 0.228 206 L C -0.185 176.725 176.870 0.067 0.000 1.133 206 L CA 0.029 54.930 54.840 0.101 0.000 0.880 206 L CB -0.253 41.842 42.059 0.059 0.000 1.033 206 L HN 0.301 nan 8.230 nan 0.000 0.450 207 N N 0.514 119.248 118.700 0.057 0.000 2.740 207 N HA -0.175 4.569 4.740 0.006 0.000 0.248 207 N C -0.623 174.911 175.510 0.039 0.000 1.062 207 N CA -0.040 53.035 53.050 0.041 0.000 0.704 207 N CB -1.151 37.357 38.487 0.034 0.000 0.968 207 N HN 0.258 nan 8.380 nan 0.000 0.547 208 L N 0.345 121.596 121.223 0.046 0.000 2.342 208 L HA 0.542 4.886 4.340 0.006 0.000 0.271 208 L C 0.679 177.570 176.870 0.034 0.000 1.008 208 L CA -0.815 54.051 54.840 0.043 0.000 0.818 208 L CB 1.847 43.946 42.059 0.067 0.000 1.296 208 L HN 0.140 nan 8.230 nan 0.000 0.427 209 S N 1.200 116.912 115.700 0.021 0.000 2.578 209 S HA 0.639 5.113 4.470 0.006 0.000 0.283 209 S C -2.552 172.051 174.600 0.005 0.000 1.195 209 S CA -1.354 56.854 58.200 0.014 0.000 1.050 209 S CB 1.286 64.490 63.200 0.007 0.000 1.012 209 S HN 0.280 nan 8.310 nan 0.000 0.511 210 P HA 0.294 nan 4.420 nan 0.000 0.269 210 P C -0.930 176.354 177.300 -0.028 0.000 1.217 210 P CA -0.283 62.808 63.100 -0.014 0.000 0.783 210 P CB 0.311 32.008 31.700 -0.006 0.000 0.898 211 L N 0.425 121.616 121.223 -0.053 0.000 2.323 211 L HA 0.524 4.868 4.340 0.006 0.000 0.265 211 L C 0.057 176.891 176.870 -0.059 0.000 1.012 211 L CA -0.564 54.241 54.840 -0.057 0.000 0.820 211 L CB 2.123 44.135 42.059 -0.079 0.000 1.334 211 L HN 0.216 nan 8.230 nan 0.000 0.427 212 T N 2.391 116.917 114.554 -0.046 0.000 2.786 212 T HA 0.484 4.838 4.350 0.006 0.000 0.283 212 T C -0.160 174.513 174.700 -0.045 0.000 0.992 212 T CA -0.495 61.583 62.100 -0.037 0.000 0.954 212 T CB 0.980 69.838 68.868 -0.017 0.000 0.934 212 T HN 0.251 nan 8.240 nan 0.000 0.440 213 L N 4.197 125.390 121.223 -0.051 0.000 2.462 213 L HA 0.313 4.657 4.340 0.006 0.000 0.272 213 L C 0.279 177.129 176.870 -0.034 0.000 1.166 213 L CA -0.310 54.498 54.840 -0.053 0.000 0.880 213 L CB 0.162 42.185 42.059 -0.060 0.000 1.142 213 L HN 0.401 nan 8.230 nan 0.000 0.473 214 L N 4.583 125.783 121.223 -0.038 0.000 2.431 214 L HA 0.444 4.788 4.340 0.006 0.000 0.260 214 L C -2.044 174.812 176.870 -0.023 0.000 1.098 214 L CA -2.129 52.695 54.840 -0.028 0.000 0.800 214 L CB 0.455 42.495 42.059 -0.033 0.000 1.210 214 L HN 0.335 nan 8.230 nan 0.000 0.465 215 P HA -0.079 nan 4.420 nan 0.000 0.264 215 P C -0.054 177.240 177.300 -0.011 0.000 1.179 215 P CA 0.469 63.564 63.100 -0.008 0.000 0.763 215 P CB 0.460 32.154 31.700 -0.010 0.000 0.806 216 K N 2.355 122.754 120.400 -0.002 0.000 3.495 216 K HA -0.281 4.043 4.320 0.006 0.000 0.288 216 K C 1.170 177.754 176.600 -0.028 0.000 0.908 216 K CA 2.398 58.682 56.287 -0.004 0.000 1.231 216 K CB -2.196 30.304 32.500 0.000 0.000 1.399 216 K HN 0.570 nan 8.250 nan 0.000 0.465 217 E N -0.736 119.437 120.200 -0.045 0.000 2.153 217 E HA -0.090 4.264 4.350 0.006 0.000 0.194 217 E C 1.888 178.449 176.600 -0.065 0.000 0.988 217 E CA 1.126 57.480 56.400 -0.076 0.000 0.811 217 E CB -0.277 29.373 29.700 -0.083 0.000 0.746 217 E HN 0.607 nan 8.360 nan 0.000 0.466 218 G N 1.569 110.342 108.800 -0.044 0.000 2.433 218 G HA2 -0.231 3.733 3.960 0.006 0.000 0.216 218 G HA3 -0.231 3.733 3.960 0.006 0.000 0.216 218 G C 1.614 176.496 174.900 -0.030 0.000 1.186 218 G CA 0.407 45.481 45.100 -0.045 0.000 0.779 218 G HN 0.080 nan 8.290 nan 0.000 0.543 219 L N 0.780 121.997 121.223 -0.009 0.000 2.046 219 L HA -0.069 4.275 4.340 0.006 0.000 0.208 219 L C 3.397 180.279 176.870 0.020 0.000 1.077 219 L CA 1.008 55.852 54.840 0.006 0.000 0.747 219 L CB -0.374 41.697 42.059 0.021 0.000 0.896 219 L HN 0.311 nan 8.230 nan 0.000 0.432 220 A N -0.772 122.052 122.820 0.006 0.000 1.972 220 A HA -0.189 4.135 4.320 0.006 0.000 0.219 220 A C 2.290 179.953 177.584 0.132 0.000 1.169 220 A CA 1.470 53.525 52.037 0.030 0.000 0.635 220 A CB -0.260 18.680 19.000 -0.100 0.000 0.810 220 A HN 0.281 nan 8.150 nan 0.000 0.446 221 M N -1.580 118.053 119.600 0.055 0.000 2.357 221 M HA 0.186 4.669 4.480 0.006 0.000 0.266 221 M C 1.971 178.294 176.300 0.039 0.000 1.095 221 M CA 1.279 56.627 55.300 0.079 0.000 1.156 221 M CB -0.824 31.770 32.600 -0.009 0.000 1.365 221 M HN 0.430 nan 8.290 nan 0.000 0.447 222 M N -0.964 118.638 119.600 0.003 0.000 2.465 222 M HA 0.049 4.533 4.480 0.006 0.000 0.249 222 M C -0.142 176.152 176.300 -0.010 0.000 1.130 222 M CA -0.005 55.284 55.300 -0.019 0.000 1.067 222 M CB -0.002 32.560 32.600 -0.063 0.000 1.394 222 M HN 0.009 nan 8.290 nan 0.000 0.483 223 N N 1.513 120.224 118.700 0.017 0.000 2.444 223 N HA 0.573 5.317 4.740 0.006 0.000 0.271 223 N C -0.098 175.467 175.510 0.092 0.000 1.069 223 N CA 0.571 53.641 53.050 0.034 0.000 0.965 223 N CB 1.207 39.734 38.487 0.066 0.000 1.092 223 N HN 0.373 nan 8.380 nan 0.000 0.476 224 G N -0.280 108.592 108.800 0.120 0.000 2.359 224 G HA2 0.012 3.976 3.960 0.006 0.000 0.314 224 G HA3 0.012 3.976 3.960 0.006 0.000 0.314 224 G C -0.077 174.886 174.900 0.105 0.000 1.364 224 G CA -0.126 45.050 45.100 0.127 0.000 0.978 224 G HN 0.471 nan 8.290 nan 0.000 0.615 225 T N -2.200 112.408 114.554 0.089 0.000 3.134 225 T HA 0.384 4.738 4.350 0.006 0.000 0.260 225 T C 1.961 176.702 174.700 0.069 0.000 1.027 225 T CA 1.214 63.367 62.100 0.088 0.000 0.913 225 T CB 0.374 69.293 68.868 0.083 0.000 1.046 225 T HN 0.634 nan 8.240 nan 0.000 0.553 226 S N 1.490 117.216 115.700 0.043 0.000 2.387 226 S HA -0.116 4.358 4.470 0.006 0.000 0.230 226 S C 2.010 176.640 174.600 0.050 0.000 1.035 226 S CA 1.442 59.655 58.200 0.021 0.000 1.014 226 S CB -0.438 62.751 63.200 -0.018 0.000 0.836 226 S HN 0.506 nan 8.310 nan 0.000 0.466 227 V N 3.197 123.170 119.914 0.099 0.000 2.346 227 V HA -0.151 3.973 4.120 0.006 0.000 0.244 227 V C 2.400 178.583 176.094 0.148 0.000 1.037 227 V CA 1.779 64.169 62.300 0.151 0.000 1.029 227 V CB -0.901 31.085 31.823 0.272 0.000 0.663 227 V HN 0.641 nan 8.190 nan 0.000 0.454 228 M N 0.188 119.911 119.600 0.204 0.000 2.159 228 M HA -0.129 4.355 4.480 0.006 0.000 0.263 228 M C 1.960 178.288 176.300 0.048 0.000 1.063 228 M CA 2.431 57.804 55.300 0.122 0.000 1.110 228 M CB -1.296 31.415 32.600 0.186 0.000 1.374 228 M HN 0.233 nan 8.290 nan 0.000 0.411 229 T N 0.905 115.493 114.554 0.056 0.000 2.857 229 T HA 0.053 4.407 4.350 0.006 0.000 0.266 229 T C 1.991 176.701 174.700 0.016 0.000 1.048 229 T CA 1.395 63.515 62.100 0.032 0.000 1.139 229 T CB -0.689 68.196 68.868 0.028 0.000 0.874 229 T HN 0.710 nan 8.240 nan 0.000 0.455 230 G N 1.411 110.220 108.800 0.015 0.000 2.418 230 G HA2 -0.115 3.849 3.960 0.006 0.000 0.217 230 G HA3 -0.115 3.849 3.960 0.006 0.000 0.217 230 G C 1.515 176.412 174.900 -0.006 0.000 1.158 230 G CA 0.400 45.500 45.100 0.001 0.000 0.771 230 G HN 0.471 nan 8.290 nan 0.000 0.545 231 I N 1.323 121.884 120.570 -0.015 0.000 2.179 231 I HA -0.166 4.008 4.170 0.006 0.000 0.242 231 I C 3.304 179.410 176.117 -0.018 0.000 1.088 231 I CA 1.006 62.282 61.300 -0.039 0.000 1.357 231 I CB -0.236 37.703 38.000 -0.102 0.000 1.051 231 I HN 0.242 nan 8.210 nan 0.000 0.409 232 A N 0.764 123.579 122.820 -0.009 0.000 1.933 232 A HA -0.186 4.138 4.320 0.006 0.000 0.218 232 A C 2.543 180.146 177.584 0.032 0.000 1.175 232 A CA 1.888 53.932 52.037 0.011 0.000 0.628 232 A CB -0.836 18.175 19.000 0.018 0.000 0.814 232 A HN 0.446 nan 8.150 nan 0.000 0.444 233 A N 0.447 123.282 122.820 0.026 0.000 1.865 233 A HA -0.236 4.088 4.320 0.006 0.000 0.217 233 A C 1.955 179.577 177.584 0.064 0.000 1.191 233 A CA 1.878 53.937 52.037 0.037 0.000 0.623 233 A CB -0.691 18.315 19.000 0.010 0.000 0.826 233 A HN 0.549 nan 8.150 nan 0.000 0.444 234 N N -0.226 118.499 118.700 0.041 0.000 2.166 234 N HA -0.139 4.604 4.740 0.006 0.000 0.186 234 N C 1.741 177.327 175.510 0.127 0.000 1.019 234 N CA 1.531 54.622 53.050 0.069 0.000 0.856 234 N CB -0.841 37.660 38.487 0.023 0.000 0.993 234 N HN 0.543 nan 8.380 nan 0.000 0.426 235 C N 0.115 119.463 119.300 0.081 0.000 2.429 235 C HA -0.018 4.446 4.460 0.006 0.000 0.277 235 C C 2.858 177.911 174.990 0.106 0.000 1.262 235 C CA 0.312 59.379 59.018 0.081 0.000 1.733 235 C CB -0.887 26.879 27.740 0.044 0.000 2.010 235 C HN 0.214 nan 8.230 nan 0.000 0.483 236 V N -0.330 119.648 119.914 0.106 0.000 2.343 236 V HA -0.241 3.883 4.120 0.006 0.000 0.247 236 V C 2.056 178.222 176.094 0.121 0.000 1.051 236 V CA 2.239 64.602 62.300 0.105 0.000 1.036 236 V CB -0.991 30.887 31.823 0.092 0.000 0.654 236 V HN 0.602 nan 8.190 nan 0.000 0.451 237 Y N 1.736 122.055 120.300 0.031 0.000 2.053 237 Y HA -0.295 4.259 4.550 0.006 0.000 0.277 237 Y C 2.420 178.345 175.900 0.043 0.000 1.159 237 Y CA 2.263 60.381 58.100 0.030 0.000 1.125 237 Y CB -0.455 38.018 38.460 0.021 0.000 0.969 237 Y HN 0.314 nan 8.280 nan 0.000 0.492 238 D N -0.953 119.523 120.400 0.126 0.000 2.144 238 D HA -0.150 4.494 4.640 0.006 0.000 0.199 238 D C 2.101 178.421 176.300 0.033 0.000 0.984 238 D CA 1.945 55.974 54.000 0.047 0.000 0.834 238 D CB -0.478 40.401 40.800 0.130 0.000 0.955 238 D HN 0.409 nan 8.370 nan 0.000 0.465 239 T N 0.727 115.327 114.554 0.077 0.000 2.904 239 T HA -0.097 4.257 4.350 0.006 0.000 0.267 239 T C 1.958 176.704 174.700 0.077 0.000 1.059 239 T CA 0.768 62.942 62.100 0.123 0.000 1.137 239 T CB -0.023 68.919 68.868 0.124 0.000 0.879 239 T HN 0.219 nan 8.240 nan 0.000 0.467 240 Q N 0.251 120.049 119.800 -0.003 0.000 2.079 240 Q HA 0.024 4.368 4.340 0.006 0.000 0.200 240 Q C 2.300 178.271 176.000 -0.048 0.000 0.974 240 Q CA 1.146 56.926 55.803 -0.039 0.000 0.840 240 Q CB -0.262 28.425 28.738 -0.085 0.000 0.898 240 Q HN 0.504 nan 8.270 nan 0.000 0.430 241 I N 0.426 120.920 120.570 -0.126 0.000 2.179 241 I HA -0.295 3.879 4.170 0.006 0.000 0.242 241 I C 2.098 178.198 176.117 -0.028 0.000 1.088 241 I CA 1.070 62.299 61.300 -0.118 0.000 1.357 241 I CB -0.181 37.692 38.000 -0.212 0.000 1.051 241 I HN 0.218 nan 8.210 nan 0.000 0.409 242 L N -0.030 121.202 121.223 0.015 0.000 2.131 242 L HA -0.195 4.149 4.340 0.006 0.000 0.210 242 L C 2.564 179.502 176.870 0.113 0.000 1.092 242 L CA 1.385 56.245 54.840 0.033 0.000 0.759 242 L CB -0.741 41.379 42.059 0.101 0.000 0.903 242 L HN 0.251 nan 8.230 nan 0.000 0.435 243 T N -0.349 114.307 114.554 0.170 0.000 2.821 243 T HA -0.136 4.218 4.350 0.006 0.000 0.267 243 T C 2.009 176.815 174.700 0.176 0.000 1.046 243 T CA 1.223 63.445 62.100 0.202 0.000 1.139 243 T CB -0.169 68.790 68.868 0.151 0.000 0.871 243 T HN 0.446 nan 8.240 nan 0.000 0.454 244 A N 1.177 124.074 122.820 0.129 0.000 1.902 244 A HA 0.008 4.332 4.320 0.006 0.000 0.217 244 A C 2.263 179.893 177.584 0.076 0.000 1.181 244 A CA 1.123 53.237 52.037 0.128 0.000 0.623 244 A CB -0.727 18.326 19.000 0.087 0.000 0.818 244 A HN 0.520 nan 8.150 nan 0.000 0.443 245 I N -0.227 120.364 120.570 0.035 0.000 2.226 245 I HA -0.260 3.913 4.170 0.006 0.000 0.245 245 I C 2.944 179.061 176.117 -0.001 0.000 1.100 245 I CA 0.960 62.258 61.300 -0.005 0.000 1.374 245 I CB -0.351 37.619 38.000 -0.049 0.000 1.057 245 I HN 0.354 nan 8.210 nan 0.000 0.413 246 A N 0.711 123.551 122.820 0.033 0.000 1.940 246 A HA -0.216 4.108 4.320 0.006 0.000 0.219 246 A C 2.363 180.010 177.584 0.104 0.000 1.176 246 A CA 1.472 53.537 52.037 0.047 0.000 0.631 246 A CB -0.425 18.687 19.000 0.187 0.000 0.814 246 A HN 0.279 nan 8.150 nan 0.000 0.446 247 M N -0.676 119.019 119.600 0.159 0.000 2.117 247 M HA -0.106 4.378 4.480 0.006 0.000 0.262 247 M C 2.317 178.657 176.300 0.068 0.000 1.065 247 M CA 1.539 56.931 55.300 0.153 0.000 1.114 247 M CB -1.746 30.912 32.600 0.097 0.000 1.361 247 M HN 0.491 nan 8.290 nan 0.000 0.408 248 G N -0.612 108.205 108.800 0.028 0.000 2.422 248 G HA2 -0.068 3.895 3.960 0.006 0.000 0.218 248 G HA3 -0.068 3.895 3.960 0.006 0.000 0.218 248 G C 1.664 176.563 174.900 -0.001 0.000 1.140 248 G CA 0.688 45.789 45.100 0.002 0.000 0.775 248 G HN 0.339 nan 8.290 nan 0.000 0.545 249 V N 0.439 120.335 119.914 -0.030 0.000 2.307 249 V HA -0.160 3.963 4.120 0.006 0.000 0.245 249 V C 2.534 178.585 176.094 -0.071 0.000 1.045 249 V CA 1.687 63.941 62.300 -0.076 0.000 1.024 249 V CB -0.634 31.090 31.823 -0.164 0.000 0.651 249 V HN 0.421 nan 8.190 nan 0.000 0.449 250 H N 0.177 119.237 119.070 -0.017 0.000 2.422 250 H HA -0.098 4.462 4.556 0.007 0.000 0.298 250 H C 2.338 177.663 175.328 -0.006 0.000 1.098 250 H CA 1.693 57.726 56.048 -0.024 0.000 1.315 250 H CB -0.314 29.424 29.762 -0.040 0.000 1.382 250 H HN 0.466 nan 8.280 nan 0.000 0.523 251 A N 0.861 123.732 122.820 0.085 0.000 1.930 251 A HA -0.084 4.240 4.320 0.006 0.000 0.217 251 A C 2.705 180.313 177.584 0.040 0.000 1.175 251 A CA 0.851 52.902 52.037 0.023 0.000 0.627 251 A CB -0.708 18.273 19.000 -0.031 0.000 0.815 251 A HN 0.271 nan 8.150 nan 0.000 0.443 252 L N -0.570 120.679 121.223 0.043 0.000 2.056 252 L HA -0.156 4.188 4.340 0.006 0.000 0.207 252 L C 2.071 178.986 176.870 0.076 0.000 1.078 252 L CA 1.232 56.106 54.840 0.056 0.000 0.749 252 L CB -0.610 41.490 42.059 0.068 0.000 0.901 252 L HN 0.284 nan 8.230 nan 0.000 0.433 253 D N 0.466 120.915 120.400 0.081 0.000 2.104 253 D HA -0.178 4.466 4.640 0.006 0.000 0.194 253 D C 2.272 178.642 176.300 0.116 0.000 0.994 253 D CA 1.381 55.441 54.000 0.101 0.000 0.830 253 D CB -0.168 40.689 40.800 0.095 0.000 0.959 253 D HN 0.284 nan 8.370 nan 0.000 0.452 254 I N 0.865 121.512 120.570 0.130 0.000 2.208 254 I HA -0.310 3.864 4.170 0.006 0.000 0.245 254 I C 2.456 178.640 176.117 0.112 0.000 1.097 254 I CA 1.236 62.622 61.300 0.144 0.000 1.363 254 I CB -0.245 37.865 38.000 0.184 0.000 1.051 254 I HN 0.027 nan 8.210 nan 0.000 0.413 255 Q N 0.487 120.339 119.800 0.087 0.000 2.079 255 Q HA -0.137 4.207 4.340 0.006 0.000 0.200 255 Q C 2.467 178.507 176.000 0.065 0.000 0.974 255 Q CA 1.592 57.432 55.803 0.063 0.000 0.840 255 Q CB -0.296 28.463 28.738 0.034 0.000 0.898 255 Q HN 0.571 nan 8.270 nan 0.000 0.430 256 A N 0.726 123.594 122.820 0.079 0.000 2.015 256 A HA -0.094 4.230 4.320 0.006 0.000 0.219 256 A C 1.852 179.494 177.584 0.097 0.000 1.163 256 A CA 0.962 53.053 52.037 0.091 0.000 0.646 256 A CB -0.340 18.730 19.000 0.115 0.000 0.806 256 A HN 0.282 nan 8.150 nan 0.000 0.448 257 L N -0.864 120.419 121.223 0.101 0.000 2.592 257 L HA 0.110 4.454 4.340 0.006 0.000 0.227 257 L C 0.835 177.757 176.870 0.088 0.000 1.127 257 L CA 0.239 55.141 54.840 0.103 0.000 0.884 257 L CB -0.446 41.681 42.059 0.113 0.000 1.065 257 L HN 0.650 nan 8.230 nan 0.000 0.457 258 N N 0.772 119.519 118.700 0.077 0.000 2.740 258 N HA -0.139 4.605 4.740 0.006 0.000 0.248 258 N C 0.501 176.053 175.510 0.071 0.000 1.062 258 N CA 0.082 53.171 53.050 0.064 0.000 0.704 258 N CB -0.409 38.110 38.487 0.053 0.000 0.968 258 N HN 0.438 nan 8.380 nan 0.000 0.547 259 G N -0.182 108.671 108.800 0.088 0.000 2.599 259 G HA2 0.365 4.328 3.960 0.006 0.000 0.264 259 G HA3 0.365 4.328 3.960 0.006 0.000 0.264 259 G C -0.048 174.904 174.900 0.087 0.000 1.200 259 G CA 0.264 45.419 45.100 0.091 0.000 0.896 259 G HN 0.220 nan 8.290 nan 0.000 0.536 260 T N -1.288 113.305 114.554 0.064 0.000 2.928 260 T HA 0.258 4.612 4.350 0.006 0.000 0.284 260 T C 1.310 176.057 174.700 0.080 0.000 1.008 260 T CA -0.423 61.710 62.100 0.055 0.000 1.057 260 T CB 0.782 69.659 68.868 0.015 0.000 1.018 260 T HN 0.567 nan 8.240 nan 0.000 0.493 261 N N 2.416 121.190 118.700 0.124 0.000 2.336 261 N HA -0.007 4.736 4.740 0.006 0.000 0.189 261 N C 1.429 177.017 175.510 0.129 0.000 1.113 261 N CA 0.254 53.455 53.050 0.253 0.000 0.858 261 N CB -0.322 38.312 38.487 0.245 0.000 0.970 261 N HN 0.750 nan 8.380 nan 0.000 0.471 262 Q N 0.689 120.502 119.800 0.022 0.000 2.170 262 Q HA -0.053 4.291 4.340 0.006 0.000 0.203 262 Q C 0.887 176.848 176.000 -0.064 0.000 0.976 262 Q CA 1.421 57.237 55.803 0.021 0.000 0.858 262 Q CB -0.082 28.654 28.738 -0.004 0.000 0.907 262 Q HN 0.376 nan 8.270 nan 0.000 0.433 263 S N 0.088 115.596 115.700 -0.321 0.000 2.469 263 S HA -0.092 4.381 4.470 0.006 0.000 0.238 263 S C 0.680 175.080 174.600 -0.334 0.000 0.998 263 S CA 0.798 58.726 58.200 -0.454 0.000 0.957 263 S CB -0.117 62.647 63.200 -0.727 0.000 0.764 263 S HN 0.407 nan 8.310 nan 0.000 0.514 264 F N 0.193 120.272 119.950 0.216 0.000 2.664 264 F HA 0.276 4.806 4.527 0.005 0.000 0.303 264 F C 1.045 177.006 175.800 0.268 0.000 1.092 264 F CA -0.953 57.184 58.000 0.229 0.000 1.305 264 F CB -0.553 38.475 39.000 0.047 0.000 1.054 264 F HN 0.183 nan 8.300 nan 0.000 0.565 265 H N 3.787 123.008 119.070 0.252 0.000 3.070 265 H HA 0.016 4.575 4.556 0.006 0.000 0.313 265 H C -1.674 173.806 175.328 0.253 0.000 0.997 265 H CA -1.365 54.803 56.048 0.200 0.000 1.438 265 H CB 1.248 31.081 29.762 0.118 0.000 1.455 265 H HN -0.013 nan 8.280 nan 0.000 0.575 266 P HA -0.213 nan 4.420 nan 0.000 0.217 266 P C 1.394 178.894 177.300 0.335 0.000 1.148 266 P CA 1.158 64.405 63.100 0.244 0.000 0.834 266 P CB -0.170 31.571 31.700 0.068 0.000 0.783 267 F N -0.276 119.925 119.950 0.418 0.000 2.186 267 F HA -0.133 4.399 4.527 0.009 0.000 0.299 267 F C 1.990 177.798 175.800 0.014 0.000 1.090 267 F CA 1.265 59.365 58.000 0.166 0.000 1.307 267 F CB -0.592 38.436 39.000 0.048 0.000 1.019 267 F HN -0.207 nan 8.300 nan 0.000 0.489 268 I N -0.467 120.110 120.570 0.012 0.000 2.179 268 I HA -0.334 3.840 4.170 0.006 0.000 0.242 268 I C 2.348 178.193 176.117 -0.454 0.000 1.088 268 I CA 1.395 62.513 61.300 -0.304 0.000 1.357 268 I CB -0.680 37.049 38.000 -0.452 0.000 1.051 268 I HN 0.179 nan 8.210 nan 0.000 0.409 269 H N 0.218 119.299 119.070 0.018 0.000 2.470 269 H HA 0.040 4.599 4.556 0.005 0.000 0.289 269 H C 1.622 176.932 175.328 -0.030 0.000 1.033 269 H CA 0.721 56.778 56.048 0.015 0.000 1.331 269 H CB -0.340 29.463 29.762 0.068 0.000 1.414 269 H HN 0.379 nan 8.280 nan 0.000 0.545 270 N N 1.047 119.742 118.700 -0.009 0.000 2.512 270 N HA -0.086 4.658 4.740 0.006 0.000 0.183 270 N C 1.730 177.145 175.510 -0.158 0.000 1.073 270 N CA 0.850 53.867 53.050 -0.054 0.000 0.911 270 N CB 0.099 38.564 38.487 -0.036 0.000 0.964 270 N HN 0.376 nan 8.380 nan 0.000 0.447 271 S N -0.510 115.036 115.700 -0.257 0.000 2.548 271 S HA 0.091 4.565 4.470 0.006 0.000 0.215 271 S C 0.887 175.386 174.600 -0.170 0.000 0.976 271 S CA 0.137 58.170 58.200 -0.278 0.000 0.908 271 S CB 0.296 63.242 63.200 -0.424 0.000 0.781 271 S HN 0.101 nan 8.310 nan 0.000 0.519 272 K N 2.305 122.635 120.400 -0.116 0.000 3.098 272 K HA 0.295 4.619 4.320 0.006 0.000 0.170 272 K C -2.875 173.702 176.600 -0.038 0.000 1.106 272 K CA -1.621 54.623 56.287 -0.072 0.000 0.864 272 K CB 1.183 33.690 32.500 0.011 0.000 1.047 272 K HN 0.019 nan 8.250 nan 0.000 0.609 273 P HA -0.068 nan 4.420 nan 0.000 0.262 273 P C -0.806 176.456 177.300 -0.064 0.000 1.647 273 P CA 0.081 63.148 63.100 -0.055 0.000 0.865 273 P CB -0.315 31.346 31.700 -0.066 0.000 1.834 274 H N 2.137 121.230 119.070 0.039 0.000 2.722 274 H HA 0.079 4.635 4.556 -0.000 0.000 0.328 274 H C -1.068 174.286 175.328 0.044 0.000 1.067 274 H CA -1.319 54.747 56.048 0.029 0.000 1.447 274 H CB 0.826 30.603 29.762 0.024 0.000 1.469 274 H HN 0.174 nan 8.280 nan 0.000 0.544 275 P HA -0.158 nan 4.420 nan 0.000 0.216 275 P C 1.525 178.907 177.300 0.136 0.000 1.153 275 P CA 1.501 64.668 63.100 0.111 0.000 0.858 275 P CB -0.004 31.731 31.700 0.058 0.000 0.789 276 G N -0.073 108.783 108.800 0.094 0.000 2.422 276 G HA2 -0.269 3.695 3.960 0.006 0.000 0.218 276 G HA3 -0.269 3.695 3.960 0.006 0.000 0.218 276 G C 1.774 176.785 174.900 0.185 0.000 1.146 276 G CA 0.693 45.846 45.100 0.089 0.000 0.769 276 G HN 0.342 nan 8.290 nan 0.000 0.547 277 Q N -0.292 119.599 119.800 0.151 0.000 2.046 277 Q HA 0.014 4.358 4.340 0.006 0.000 0.200 277 Q C 2.599 178.651 176.000 0.087 0.000 0.975 277 Q CA 0.869 56.753 55.803 0.135 0.000 0.836 277 Q CB -0.218 28.639 28.738 0.199 0.000 0.896 277 Q HN 0.483 nan 8.270 nan 0.000 0.428 278 L N -0.569 120.738 121.223 0.141 0.000 2.012 278 L HA -0.218 4.126 4.340 0.006 0.000 0.210 278 L C 2.270 179.187 176.870 0.079 0.000 1.073 278 L CA 1.677 56.581 54.840 0.107 0.000 0.748 278 L CB -0.598 41.539 42.059 0.131 0.000 0.891 278 L HN 0.475 nan 8.230 nan 0.000 0.431 279 W N 0.566 121.850 121.300 -0.027 0.000 2.355 279 W HA -0.228 4.436 4.660 0.006 0.000 0.309 279 W C 2.522 179.003 176.519 -0.063 0.000 1.206 279 W CA 1.874 59.197 57.345 -0.037 0.000 1.284 279 W CB -0.154 29.290 29.460 -0.026 0.000 1.145 279 W HN 0.114 nan 8.180 nan 0.000 0.502 280 A N 0.718 123.632 122.820 0.157 0.000 1.877 280 A HA -0.087 4.236 4.320 0.006 0.000 0.216 280 A C 2.095 179.520 177.584 -0.264 0.000 1.186 280 A CA 2.661 54.670 52.037 -0.046 0.000 0.620 280 A CB -1.594 17.485 19.000 0.131 0.000 0.822 280 A HN 0.425 nan 8.150 nan 0.000 0.443 281 A N -0.201 122.469 122.820 -0.251 0.000 1.902 281 A HA -0.208 4.116 4.320 0.006 0.000 0.217 281 A C 1.854 179.291 177.584 -0.246 0.000 1.181 281 A CA 2.232 54.100 52.037 -0.280 0.000 0.623 281 A CB -0.769 17.821 19.000 -0.683 0.000 0.818 281 A HN 0.566 nan 8.150 nan 0.000 0.443 282 D N -1.252 118.997 120.400 -0.251 0.000 2.117 282 D HA -0.152 4.492 4.640 0.006 0.000 0.198 282 D C 2.125 178.213 176.300 -0.353 0.000 0.982 282 D CA 1.306 55.163 54.000 -0.239 0.000 0.828 282 D CB -0.051 40.630 40.800 -0.197 0.000 0.967 282 D HN 0.333 nan 8.370 nan 0.000 0.464 283 Q N -0.531 118.934 119.800 -0.559 0.000 2.124 283 Q HA -0.137 4.207 4.340 0.006 0.000 0.202 283 Q C 2.054 177.784 176.000 -0.450 0.000 0.977 283 Q CA 0.843 56.283 55.803 -0.604 0.000 0.850 283 Q CB -0.361 27.770 28.738 -1.011 0.000 0.901 283 Q HN 0.384 nan 8.270 nan 0.000 0.429 284 M N 0.339 119.638 119.600 -0.502 0.000 2.175 284 M HA -0.083 4.401 4.480 0.006 0.000 0.264 284 M C 1.747 177.757 176.300 -0.483 0.000 1.063 284 M CA 1.031 55.968 55.300 -0.604 0.000 1.119 284 M CB -0.276 31.637 32.600 -1.144 0.000 1.377 284 M HN 0.043 nan 8.290 nan 0.000 0.415 285 I N -0.664 119.695 120.570 -0.352 0.000 2.163 285 I HA -0.273 3.901 4.170 0.006 0.000 0.243 285 I C 2.166 178.192 176.117 -0.152 0.000 1.085 285 I CA 1.376 62.572 61.300 -0.173 0.000 1.347 285 I CB -1.579 36.363 38.000 -0.097 0.000 1.044 285 I HN 0.267 nan 8.210 nan 0.000 0.408 286 S N 0.918 116.511 115.700 -0.178 0.000 2.368 286 S HA -0.090 4.384 4.470 0.006 0.000 0.225 286 S C 2.101 176.622 174.600 -0.130 0.000 1.030 286 S CA 1.016 59.132 58.200 -0.140 0.000 0.999 286 S CB -0.344 62.764 63.200 -0.154 0.000 0.844 286 S HN 0.355 nan 8.310 nan 0.000 0.459 287 L N 0.776 121.898 121.223 -0.169 0.000 2.131 287 L HA -0.008 4.336 4.340 0.006 0.000 0.210 287 L C 1.765 178.571 176.870 -0.106 0.000 1.092 287 L CA 0.968 55.727 54.840 -0.136 0.000 0.759 287 L CB -0.316 41.645 42.059 -0.163 0.000 0.903 287 L HN 0.288 nan 8.230 nan 0.000 0.435 288 L N -0.683 120.469 121.223 -0.119 0.000 2.585 288 L HA 0.228 4.571 4.340 0.006 0.000 0.226 288 L C 1.210 178.057 176.870 -0.038 0.000 1.113 288 L CA -0.572 54.228 54.840 -0.067 0.000 0.876 288 L CB -0.203 41.824 42.059 -0.053 0.000 1.072 288 L HN 0.068 nan 8.230 nan 0.000 0.468 289 A N 0.980 123.770 122.820 -0.050 0.000 2.566 289 A HA 0.021 4.345 4.320 0.006 0.000 0.245 289 A C 0.809 178.378 177.584 -0.025 0.000 1.056 289 A CA 0.236 52.253 52.037 -0.034 0.000 0.757 289 A CB -0.195 18.779 19.000 -0.043 0.000 0.979 289 A HN 0.617 nan 8.150 nan 0.000 0.508 290 N N -0.137 118.555 118.700 -0.015 0.000 2.829 290 N HA -0.150 4.594 4.740 0.006 0.000 0.250 290 N C 0.115 175.617 175.510 -0.013 0.000 1.090 290 N CA 1.307 54.349 53.050 -0.012 0.000 0.781 290 N CB -1.434 37.043 38.487 -0.016 0.000 1.124 290 N HN 0.865 nan 8.380 nan 0.000 0.559 291 S N -0.001 115.693 115.700 -0.010 0.000 2.565 291 S HA 0.275 4.749 4.470 0.006 0.000 0.274 291 S C 1.098 175.696 174.600 -0.004 0.000 1.309 291 S CA -0.141 58.052 58.200 -0.011 0.000 1.043 291 S CB 1.054 64.251 63.200 -0.005 0.000 0.939 291 S HN 0.090 nan 8.310 nan 0.000 0.504 292 Q N 3.525 123.319 119.800 -0.011 0.000 2.247 292 Q HA 0.298 4.642 4.340 0.006 0.000 0.204 292 Q C 0.939 176.935 176.000 -0.007 0.000 0.872 292 Q CA 0.207 56.005 55.803 -0.008 0.000 0.951 292 Q CB 0.237 28.967 28.738 -0.013 0.000 1.099 292 Q HN 0.717 nan 8.270 nan 0.000 0.501 293 L N -0.587 120.634 121.223 -0.003 0.000 2.556 293 L HA 0.194 4.538 4.340 0.006 0.000 0.226 293 L C 0.483 177.368 176.870 0.025 0.000 1.089 293 L CA 0.101 54.944 54.840 0.005 0.000 0.864 293 L CB 0.708 42.768 42.059 0.001 0.000 1.067 293 L HN -0.146 nan 8.230 nan 0.000 0.477 294 V N 1.235 121.168 119.914 0.032 0.000 2.644 294 V HA 0.205 4.329 4.120 0.006 0.000 0.295 294 V C 0.327 176.448 176.094 0.045 0.000 1.053 294 V CA -0.715 61.617 62.300 0.053 0.000 0.987 294 V CB 1.452 33.318 31.823 0.072 0.000 1.006 294 V HN 0.362 nan 8.190 nan 0.000 0.472 295 R N 1.926 122.456 120.500 0.049 0.000 2.210 295 R HA 0.328 4.672 4.340 0.006 0.000 0.338 295 R C -0.602 175.725 176.300 0.044 0.000 1.062 295 R CA -0.598 55.525 56.100 0.038 0.000 0.902 295 R CB 0.414 30.734 30.300 0.033 0.000 1.050 295 R HN 0.568 nan 8.270 nan 0.000 0.461 296 D N 3.304 123.728 120.400 0.039 0.000 2.382 296 D HA -0.017 4.626 4.640 0.006 0.000 0.259 296 D C -0.311 176.014 176.300 0.041 0.000 1.224 296 D CA 0.456 54.482 54.000 0.044 0.000 0.894 296 D CB 0.722 41.542 40.800 0.034 0.000 1.127 296 D HN 0.684 nan 8.370 nan 0.000 0.487 297 E N 3.184 123.416 120.200 0.053 0.000 3.254 297 E HA 0.083 4.437 4.350 0.006 0.000 0.184 297 E C 1.100 177.744 176.600 0.073 0.000 0.967 297 E CA -0.030 56.397 56.400 0.046 0.000 1.311 297 E CB 0.454 30.171 29.700 0.029 0.000 1.071 297 E HN 0.415 nan 8.360 nan 0.000 0.456 298 L N 1.253 122.537 121.223 0.102 0.000 2.551 298 L HA -0.107 4.237 4.340 0.006 0.000 0.228 298 L C 1.706 178.687 176.870 0.184 0.000 1.153 298 L CA 0.880 55.832 54.840 0.187 0.000 0.851 298 L CB -0.200 41.937 42.059 0.130 0.000 0.959 298 L HN 0.246 nan 8.230 nan 0.000 0.451 299 D N -0.918 119.531 120.400 0.083 0.000 2.323 299 D HA -0.008 4.636 4.640 0.006 0.000 0.209 299 D C 1.540 177.835 176.300 -0.010 0.000 0.973 299 D CA 1.000 55.025 54.000 0.041 0.000 0.874 299 D CB 0.304 41.116 40.800 0.021 0.000 0.930 299 D HN 0.194 nan 8.370 nan 0.000 0.521 300 G N -0.541 108.248 108.800 -0.018 0.000 2.231 300 G HA2 -0.207 3.757 3.960 0.006 0.000 0.206 300 G HA3 -0.207 3.757 3.960 0.006 0.000 0.206 300 G C 0.282 175.157 174.900 -0.042 0.000 0.996 300 G CA 0.043 45.104 45.100 -0.065 0.000 0.645 300 G HN 0.486 nan 8.290 nan 0.000 0.498 311 Q N 1.269 121.096 119.800 0.045 0.000 2.152 311 Q HA -0.173 4.171 4.340 0.006 0.000 0.206 311 Q C -0.311 175.726 176.000 0.063 0.000 0.985 311 Q CA 1.541 57.376 55.803 0.053 0.000 0.863 311 Q CB -0.278 28.489 28.738 0.047 0.000 0.904 311 Q HN 0.468 nan 8.270 nan 0.000 0.422 312 D N 1.105 121.539 120.400 0.056 0.000 2.383 312 D HA 0.043 4.686 4.640 0.006 0.000 0.252 312 D C 0.007 176.361 176.300 0.089 0.000 1.166 312 D CA 0.121 54.159 54.000 0.063 0.000 0.879 312 D CB 0.603 41.425 40.800 0.038 0.000 1.164 312 D HN -0.044 nan 8.370 nan 0.000 0.462 313 R N 2.166 122.714 120.500 0.080 0.000 2.827 313 R HA -0.023 4.321 4.340 0.006 0.000 0.269 313 R C 0.962 177.383 176.300 0.202 0.000 1.048 313 R CA -0.133 56.019 56.100 0.086 0.000 1.173 313 R CB -0.088 30.202 30.300 -0.017 0.000 1.070 313 R HN 0.522 nan 8.270 nan 0.000 0.498 314 Y N 0.669 120.938 120.300 -0.053 0.000 2.256 314 Y HA -0.220 4.333 4.550 0.005 0.000 0.288 314 Y C 2.507 178.372 175.900 -0.058 0.000 1.155 314 Y CA 1.571 59.638 58.100 -0.055 0.000 1.203 314 Y CB -0.866 37.554 38.460 -0.067 0.000 0.980 314 Y HN 0.626 nan 8.280 nan 0.000 0.530 315 S N -0.835 114.936 115.700 0.118 0.000 2.440 315 S HA -0.139 4.335 4.470 0.006 0.000 0.238 315 S C 1.796 176.516 174.600 0.200 0.000 1.010 315 S CA 1.250 59.517 58.200 0.111 0.000 0.972 315 S CB -0.664 62.630 63.200 0.156 0.000 0.774 315 S HN 0.461 nan 8.310 nan 0.000 0.501 316 L N 0.001 121.309 121.223 0.141 0.000 2.347 316 L HA 0.318 4.662 4.340 0.006 0.000 0.196 316 L C 2.900 179.799 176.870 0.049 0.000 1.072 316 L CA 0.587 55.513 54.840 0.143 0.000 0.817 316 L CB -0.447 41.687 42.059 0.125 0.000 1.029 316 L HN 0.220 nan 8.230 nan 0.000 0.478 317 R N 0.154 120.643 120.500 -0.018 0.000 2.120 317 R HA -0.120 4.224 4.340 0.006 0.000 0.234 317 R C 1.481 177.709 176.300 -0.119 0.000 1.123 317 R CA 1.571 57.595 56.100 -0.126 0.000 0.975 317 R CB -0.158 30.070 30.300 -0.119 0.000 0.866 317 R HN 0.387 nan 8.270 nan 0.000 0.446 318 C N 0.358 119.613 119.300 -0.075 0.000 2.778 318 C HA 0.251 4.714 4.460 0.006 0.000 0.294 318 C C 1.865 176.876 174.990 0.034 0.000 1.331 318 C CA -0.854 58.132 59.018 -0.054 0.000 1.741 318 C CB -1.160 26.508 27.740 -0.119 0.000 2.106 318 C HN 0.583 nan 8.230 nan 0.000 0.603 319 L N 2.577 123.857 121.223 0.095 0.000 2.012 319 L HA -0.083 4.261 4.340 0.006 0.000 0.210 319 L C -0.674 176.308 176.870 0.187 0.000 1.073 319 L CA 2.331 57.270 54.840 0.164 0.000 0.748 319 L CB -0.946 41.261 42.059 0.247 0.000 0.891 319 L HN 0.163 nan 8.230 nan 0.000 0.431 320 P HA -0.147 nan 4.420 nan 0.000 0.216 320 P C 1.264 178.639 177.300 0.125 0.000 1.153 320 P CA 1.180 64.355 63.100 0.126 0.000 0.848 320 P CB 0.064 31.762 31.700 -0.003 0.000 0.787 321 Q N -1.847 118.038 119.800 0.142 0.000 2.084 321 Q HA -0.192 4.151 4.340 0.006 0.000 0.202 321 Q C 2.093 178.124 176.000 0.052 0.000 0.978 321 Q CA 1.541 57.400 55.803 0.094 0.000 0.844 321 Q CB -1.245 27.537 28.738 0.074 0.000 0.898 321 Q HN 0.341 nan 8.270 nan 0.000 0.426 322 Y N 0.157 120.420 120.300 -0.062 0.000 2.184 322 Y HA -0.086 4.470 4.550 0.009 0.000 0.290 322 Y C 1.546 177.402 175.900 -0.073 0.000 1.129 322 Y CA 1.209 59.243 58.100 -0.109 0.000 1.144 322 Y CB 0.074 38.392 38.460 -0.237 0.000 0.995 322 Y HN 0.025 nan 8.280 nan 0.000 0.513 323 L N -0.571 120.749 121.223 0.161 0.000 2.291 323 L HA -0.060 4.284 4.340 0.006 0.000 0.214 323 L C 2.629 179.488 176.870 -0.017 0.000 1.120 323 L CA 0.756 55.659 54.840 0.105 0.000 0.799 323 L CB -1.151 41.036 42.059 0.214 0.000 0.925 323 L HN 0.406 nan 8.230 nan 0.000 0.446 324 G N 1.595 110.382 108.800 -0.020 0.000 2.553 324 G HA2 -0.251 3.713 3.960 0.006 0.000 0.218 324 G HA3 -0.251 3.713 3.960 0.006 0.000 0.218 324 G C -0.700 174.104 174.900 -0.160 0.000 1.195 324 G CA 0.954 46.023 45.100 -0.052 0.000 0.779 324 G HN 0.321 nan 8.290 nan 0.000 0.577 325 P HA 0.004 nan 4.420 nan 0.000 0.218 325 P C 1.885 178.920 177.300 -0.442 0.000 1.149 325 P CA 0.693 63.618 63.100 -0.292 0.000 0.817 325 P CB -0.040 31.497 31.700 -0.272 0.000 0.785 326 I N -1.322 118.975 120.570 -0.455 0.000 2.163 326 I HA -0.190 3.984 4.170 0.006 0.000 0.240 326 I C 2.210 178.037 176.117 -0.483 0.000 1.081 326 I CA 1.289 62.226 61.300 -0.605 0.000 1.353 326 I CB -0.845 36.959 38.000 -0.326 0.000 1.054 326 I HN -0.187 nan 8.210 nan 0.000 0.407 327 V N 0.844 120.588 119.914 -0.282 0.000 2.295 327 V HA -0.292 3.832 4.120 0.006 0.000 0.246 327 V C 2.052 177.958 176.094 -0.313 0.000 1.049 327 V CA 2.007 64.138 62.300 -0.282 0.000 1.024 327 V CB -0.648 31.025 31.823 -0.249 0.000 0.648 327 V HN 0.399 nan 8.190 nan 0.000 0.447 328 D N 0.432 120.671 120.400 -0.268 0.000 2.178 328 D HA -0.084 4.559 4.640 0.006 0.000 0.202 328 D C 2.181 178.364 176.300 -0.196 0.000 0.974 328 D CA 1.513 55.390 54.000 -0.206 0.000 0.841 328 D CB -0.471 40.245 40.800 -0.139 0.000 0.953 328 D HN 0.477 nan 8.370 nan 0.000 0.478 329 G N 0.780 109.380 108.800 -0.333 0.000 2.402 329 G HA2 -0.175 3.789 3.960 0.006 0.000 0.216 329 G HA3 -0.175 3.789 3.960 0.006 0.000 0.216 329 G C 1.789 176.666 174.900 -0.039 0.000 1.162 329 G CA 0.136 45.073 45.100 -0.272 0.000 0.777 329 G HN 0.256 nan 8.290 nan 0.000 0.539 330 I N 1.058 121.533 120.570 -0.159 0.000 2.286 330 I HA -0.156 4.018 4.170 0.006 0.000 0.248 330 I C 2.925 179.032 176.117 -0.017 0.000 1.115 330 I CA 0.926 62.228 61.300 0.004 0.000 1.392 330 I CB -0.090 37.881 38.000 -0.048 0.000 1.065 330 I HN 0.097 nan 8.210 nan 0.000 0.418 331 S N 0.113 115.757 115.700 -0.093 0.000 2.368 331 S HA -0.245 4.228 4.470 0.006 0.000 0.224 331 S C 1.865 176.450 174.600 -0.026 0.000 1.029 331 S CA 1.321 59.469 58.200 -0.087 0.000 0.988 331 S CB -0.242 62.869 63.200 -0.148 0.000 0.838 331 S HN 0.409 nan 8.310 nan 0.000 0.462 332 Q N 1.530 121.331 119.800 0.002 0.000 2.050 332 Q HA -0.041 4.303 4.340 0.006 0.000 0.202 332 Q C 1.860 177.909 176.000 0.082 0.000 0.980 332 Q CA 1.647 57.478 55.803 0.048 0.000 0.840 332 Q CB -0.534 28.253 28.738 0.083 0.000 0.898 332 Q HN 0.566 nan 8.270 nan 0.000 0.424 333 I N 0.420 121.064 120.570 0.122 0.000 2.163 333 I HA -0.314 3.860 4.170 0.006 0.000 0.243 333 I C 2.333 178.495 176.117 0.076 0.000 1.085 333 I CA 1.103 62.482 61.300 0.132 0.000 1.347 333 I CB -0.649 37.455 38.000 0.173 0.000 1.044 333 I HN 0.359 nan 8.210 nan 0.000 0.408 334 A N 0.654 123.505 122.820 0.051 0.000 1.908 334 A HA -0.290 4.034 4.320 0.006 0.000 0.218 334 A C 2.410 180.000 177.584 0.010 0.000 1.181 334 A CA 2.118 54.173 52.037 0.029 0.000 0.627 334 A CB -0.593 18.414 19.000 0.012 0.000 0.818 334 A HN 0.389 nan 8.150 nan 0.000 0.445 335 K N -0.525 119.875 120.400 0.001 0.000 2.057 335 K HA -0.191 4.132 4.320 0.006 0.000 0.207 335 K C 2.211 178.785 176.600 -0.043 0.000 1.049 335 K CA 1.636 57.911 56.287 -0.019 0.000 0.931 335 K CB -0.193 32.296 32.500 -0.019 0.000 0.714 335 K HN 0.673 nan 8.250 nan 0.000 0.440 336 Q N 0.098 119.880 119.800 -0.030 0.000 2.119 336 Q HA -0.098 4.246 4.340 0.006 0.000 0.201 336 Q C 2.016 177.964 176.000 -0.088 0.000 0.972 336 Q CA 0.880 56.626 55.803 -0.095 0.000 0.847 336 Q CB 0.067 28.819 28.738 0.022 0.000 0.903 336 Q HN 0.301 nan 8.270 nan 0.000 0.433 337 I N 1.270 121.831 120.570 -0.016 0.000 2.353 337 I HA -0.182 3.991 4.170 0.006 0.000 0.248 337 I C 1.951 178.053 176.117 -0.025 0.000 1.119 337 I CA 1.373 62.670 61.300 -0.005 0.000 1.417 337 I CB -0.915 37.100 38.000 0.025 0.000 1.078 337 I HN 0.280 nan 8.210 nan 0.000 0.421 338 E N 0.576 120.759 120.200 -0.029 0.000 2.150 338 E HA -0.152 4.202 4.350 0.006 0.000 0.193 338 E C 2.341 178.908 176.600 -0.054 0.000 0.985 338 E CA 0.937 57.318 56.400 -0.031 0.000 0.814 338 E CB 0.052 29.738 29.700 -0.024 0.000 0.752 338 E HN 0.474 nan 8.360 nan 0.000 0.466 339 I N 0.800 121.319 120.570 -0.086 0.000 2.286 339 I HA -0.208 3.966 4.170 0.006 0.000 0.245 339 I C 2.503 178.558 176.117 -0.103 0.000 1.104 339 I CA 0.870 62.103 61.300 -0.111 0.000 1.397 339 I CB -0.031 37.862 38.000 -0.178 0.000 1.072 339 I HN 0.025 nan 8.210 nan 0.000 0.417 340 E N 1.633 121.772 120.200 -0.102 0.000 2.077 340 E HA -0.193 4.161 4.350 0.006 0.000 0.193 340 E C 2.057 178.633 176.600 -0.040 0.000 0.989 340 E CA 1.375 57.736 56.400 -0.064 0.000 0.800 340 E CB -0.233 29.449 29.700 -0.030 0.000 0.746 340 E HN 0.413 nan 8.360 nan 0.000 0.452 341 I N 0.878 121.427 120.570 -0.036 0.000 2.335 341 I HA -0.243 3.931 4.170 0.006 0.000 0.251 341 I C 1.102 177.196 176.117 -0.038 0.000 1.129 341 I CA 1.014 62.296 61.300 -0.031 0.000 1.402 341 I CB -0.184 37.800 38.000 -0.026 0.000 1.069 341 I HN 0.125 nan 8.210 nan 0.000 0.424 342 N N 0.153 118.828 118.700 -0.042 0.000 2.273 342 N HA 0.153 4.897 4.740 0.006 0.000 0.231 342 N C -0.228 175.257 175.510 -0.041 0.000 1.134 342 N CA 0.097 53.123 53.050 -0.040 0.000 0.856 342 N CB 0.794 39.258 38.487 -0.039 0.000 1.068 342 N HN 0.102 nan 8.380 nan 0.000 0.510 343 S N 0.152 115.827 115.700 -0.042 0.000 2.651 343 S HA 0.425 4.899 4.470 0.006 0.000 0.291 343 S C 0.346 174.931 174.600 -0.025 0.000 1.141 343 S CA -0.582 57.595 58.200 -0.039 0.000 1.027 343 S CB 2.578 65.751 63.200 -0.046 0.000 1.043 343 S HN -0.160 nan 8.310 nan 0.000 0.530 344 V N 2.705 122.609 119.914 -0.016 0.000 2.385 344 V HA 0.278 4.401 4.120 0.006 0.000 0.269 344 V C 1.189 177.288 176.094 0.009 0.000 1.043 344 V CA -0.135 62.167 62.300 0.004 0.000 0.906 344 V CB 0.588 32.418 31.823 0.012 0.000 0.995 344 V HN 1.151 nan 8.190 nan 0.000 0.467 345 T N -0.652 113.919 114.554 0.028 0.000 3.044 345 T HA 0.132 4.486 4.350 0.006 0.000 0.260 345 T C 0.389 175.158 174.700 0.115 0.000 1.019 345 T CA -0.368 61.762 62.100 0.050 0.000 0.921 345 T CB -0.143 68.760 68.868 0.057 0.000 1.053 345 T HN 0.738 nan 8.240 nan 0.000 0.533 346 D N 1.330 121.797 120.400 0.112 0.000 2.447 346 D HA 0.357 5.001 4.640 0.006 0.000 0.265 346 D C -0.474 175.914 176.300 0.147 0.000 1.250 346 D CA -0.605 53.483 54.000 0.146 0.000 1.046 346 D CB 0.753 41.627 40.800 0.123 0.000 1.095 346 D HN 0.239 nan 8.370 nan 0.000 0.555 347 N N -0.990 117.793 118.700 0.138 0.000 2.555 347 N HA 0.294 5.038 4.740 0.006 0.000 0.265 347 N C -2.982 172.521 175.510 -0.011 0.000 1.135 347 N CA -1.148 51.954 53.050 0.087 0.000 0.925 347 N CB 2.373 41.020 38.487 0.267 0.000 1.662 347 N HN 0.114 nan 8.380 nan 0.000 0.489 348 P HA 0.281 nan 4.420 nan 0.000 0.276 348 P C -0.758 176.498 177.300 -0.073 0.000 1.244 348 P CA -0.383 62.571 63.100 -0.243 0.000 0.801 348 P CB 1.173 32.543 31.700 -0.550 0.000 1.006 349 L N 1.702 122.914 121.223 -0.018 0.000 2.326 349 L HA 0.336 4.680 4.340 0.006 0.000 0.278 349 L C 0.525 177.394 176.870 -0.002 0.000 1.092 349 L CA -0.915 53.942 54.840 0.027 0.000 0.810 349 L CB 0.471 42.577 42.059 0.078 0.000 1.153 349 L HN 0.198 nan 8.230 nan 0.000 0.439 350 I N 2.325 122.870 120.570 -0.042 0.000 2.315 350 I HA 0.147 4.321 4.170 0.006 0.000 0.291 350 I C -0.183 175.838 176.117 -0.160 0.000 1.006 350 I CA -0.154 61.046 61.300 -0.166 0.000 1.265 350 I CB 1.110 39.025 38.000 -0.142 0.000 1.387 350 I HN 0.509 nan 8.210 nan 0.000 0.475 351 D N 6.439 126.699 120.400 -0.234 0.000 2.493 351 D HA 0.196 4.840 4.640 0.006 0.000 0.235 351 D C 1.219 177.380 176.300 -0.231 0.000 1.117 351 D CA -0.487 53.452 54.000 -0.102 0.000 0.930 351 D CB 0.913 41.812 40.800 0.165 0.000 1.010 351 D HN 0.334 nan 8.370 nan 0.000 0.514 352 V N 1.264 121.050 119.914 -0.213 0.000 2.282 352 V HA -0.225 3.899 4.120 0.006 0.000 0.249 352 V C 1.532 177.571 176.094 -0.092 0.000 1.057 352 V CA 1.610 63.801 62.300 -0.182 0.000 1.032 352 V CB -0.476 31.294 31.823 -0.090 0.000 0.645 352 V HN 0.295 nan 8.190 nan 0.000 0.447 353 D N 1.020 121.390 120.400 -0.051 0.000 2.228 353 D HA -0.153 4.491 4.640 0.006 0.000 0.203 353 D C 1.557 177.851 176.300 -0.010 0.000 0.988 353 D CA 1.756 55.745 54.000 -0.019 0.000 0.864 353 D CB -0.324 40.471 40.800 -0.007 0.000 0.928 353 D HN 0.620 nan 8.370 nan 0.000 0.469 354 N N 0.419 119.107 118.700 -0.021 0.000 2.200 354 N HA -0.025 4.719 4.740 0.006 0.000 0.224 354 N C -0.396 175.095 175.510 -0.032 0.000 1.179 354 N CA -0.015 53.035 53.050 0.000 0.000 0.877 354 N CB 0.786 39.305 38.487 0.053 0.000 1.072 354 N HN -0.011 nan 8.380 nan 0.000 0.519 355 Q N 0.015 119.768 119.800 -0.078 0.000 2.437 355 Q HA -0.195 4.149 4.340 0.006 0.000 0.354 355 Q C -0.591 175.378 176.000 -0.052 0.000 1.402 355 Q CA 0.602 56.381 55.803 -0.040 0.000 1.020 355 Q CB -1.656 27.155 28.738 0.121 0.000 1.220 355 Q HN 0.512 nan 8.270 nan 0.000 0.368 356 A N -0.142 122.452 122.820 -0.377 0.000 2.606 356 A HA 0.819 5.143 4.320 0.006 0.000 0.293 356 A C -0.485 176.719 177.584 -0.634 0.000 1.082 356 A CA 0.091 51.912 52.037 -0.360 0.000 0.685 356 A CB 1.759 20.531 19.000 -0.379 0.000 1.284 356 A HN 0.585 nan 8.150 nan 0.000 0.408 357 S N -0.158 115.244 115.700 -0.497 0.000 2.526 357 S HA 0.842 5.316 4.470 0.006 0.000 0.293 357 S C -1.334 172.972 174.600 -0.491 0.000 1.092 357 S CA -0.518 57.443 58.200 -0.398 0.000 0.980 357 S CB 0.949 64.133 63.200 -0.027 0.000 1.048 357 S HN 0.652 nan 8.310 nan 0.000 0.483 358 Y N -0.021 120.282 120.300 0.004 0.000 2.409 358 Y HA 0.463 5.017 4.550 0.007 0.000 0.343 358 Y C 0.014 175.914 175.900 0.001 0.000 0.973 358 Y CA -0.944 57.182 58.100 0.043 0.000 1.064 358 Y CB 1.311 39.779 38.460 0.014 0.000 1.207 358 Y HN 0.743 nan 8.280 nan 0.000 0.452 359 H N 1.314 120.495 119.070 0.186 0.000 2.705 359 H HA 0.552 5.111 4.556 0.006 0.000 0.291 359 H C 0.316 175.712 175.328 0.114 0.000 1.085 359 H CA 0.124 56.257 56.048 0.142 0.000 1.357 359 H CB 0.797 30.631 29.762 0.122 0.000 1.419 359 H HN 0.908 nan 8.280 nan 0.000 0.462 360 G N 0.944 109.812 108.800 0.114 0.000 3.222 360 G HA2 0.482 4.446 3.960 0.006 0.000 0.263 360 G HA3 0.482 4.446 3.960 0.006 0.000 0.263 360 G C 0.057 174.855 174.900 -0.170 0.000 1.312 360 G CA -0.560 44.540 45.100 -0.000 0.000 0.934 360 G HN 0.611 nan 8.290 nan 0.000 0.577 361 G N -0.359 108.207 108.800 -0.390 0.000 4.543 361 G HA2 0.224 4.187 3.960 0.006 0.000 0.286 361 G HA3 0.224 4.187 3.960 0.006 0.000 0.286 361 G C 0.348 174.677 174.900 -0.951 0.000 1.112 361 G CA -0.198 44.309 45.100 -0.989 0.000 0.870 361 G HN 0.289 nan 8.290 nan 0.000 0.540 362 N N 0.927 119.270 118.700 -0.596 0.000 2.520 362 N HA -0.070 4.673 4.740 0.006 0.000 0.185 362 N C 1.668 177.046 175.510 -0.220 0.000 1.068 362 N CA 0.453 53.323 53.050 -0.301 0.000 0.911 362 N CB -0.230 38.174 38.487 -0.137 0.000 0.961 362 N HN 0.615 nan 8.380 nan 0.000 0.446 363 F N -0.513 119.447 119.950 0.016 0.000 2.699 363 F HA 0.187 4.718 4.527 0.007 0.000 0.298 363 F C 0.681 176.487 175.800 0.011 0.000 1.154 363 F CA -0.661 57.348 58.000 0.015 0.000 1.457 363 F CB -0.900 38.110 39.000 0.016 0.000 1.106 363 F HN -0.153 nan 8.300 nan 0.000 0.585 364 L N 2.158 123.417 121.223 0.060 0.000 2.315 364 L HA 0.532 4.876 4.340 0.006 0.000 0.283 364 L C 0.884 177.783 176.870 0.048 0.000 1.089 364 L CA -0.317 54.581 54.840 0.098 0.000 0.833 364 L CB 0.773 42.821 42.059 -0.019 0.000 1.170 364 L HN 0.216 nan 8.230 nan 0.000 0.442 365 G N 3.286 112.129 108.800 0.071 0.000 3.741 365 G HA2 0.077 4.041 3.960 0.006 0.000 0.263 365 G HA3 0.077 4.041 3.960 0.006 0.000 0.263 365 G C 0.664 175.583 174.900 0.032 0.000 1.175 365 G CA -0.271 44.870 45.100 0.069 0.000 1.642 365 G HN 0.755 nan 8.290 nan 0.000 0.644 366 Q N 0.225 120.013 119.800 -0.020 0.000 2.135 366 Q HA -0.164 4.179 4.340 0.006 0.000 0.204 366 Q C 1.551 177.461 176.000 -0.150 0.000 0.981 366 Q CA 1.628 57.355 55.803 -0.126 0.000 0.856 366 Q CB -0.284 28.321 28.738 -0.221 0.000 0.902 366 Q HN 0.704 nan 8.270 nan 0.000 0.425 367 Y N -1.444 118.823 120.300 -0.053 0.000 2.293 367 Y HA -0.142 4.412 4.550 0.007 0.000 0.291 367 Y C 2.084 177.954 175.900 -0.049 0.000 1.137 367 Y CA 1.031 59.102 58.100 -0.049 0.000 1.202 367 Y CB 0.071 38.512 38.460 -0.031 0.000 0.990 367 Y HN -0.026 nan 8.280 nan 0.000 0.537 368 V N -1.145 118.833 119.914 0.107 0.000 2.407 368 V HA -0.149 3.975 4.120 0.006 0.000 0.245 368 V C 2.479 178.572 176.094 -0.000 0.000 1.041 368 V CA 1.739 64.072 62.300 0.055 0.000 1.040 368 V CB -1.235 30.623 31.823 0.059 0.000 0.671 368 V HN 0.491 nan 8.190 nan 0.000 0.455 369 G N -0.308 108.479 108.800 -0.021 0.000 2.421 369 G HA2 -0.259 3.705 3.960 0.006 0.000 0.216 369 G HA3 -0.259 3.705 3.960 0.006 0.000 0.216 369 G C 1.614 176.443 174.900 -0.118 0.000 1.171 369 G CA 1.125 46.195 45.100 -0.051 0.000 0.775 369 G HN 0.433 nan 8.290 nan 0.000 0.543 370 M N 0.689 120.179 119.600 -0.184 0.000 2.288 370 M HA 0.129 4.613 4.480 0.006 0.000 0.266 370 M C 2.804 178.839 176.300 -0.441 0.000 1.072 370 M CA 1.015 56.110 55.300 -0.341 0.000 1.132 370 M CB -0.091 32.286 32.600 -0.371 0.000 1.386 370 M HN 0.266 nan 8.290 nan 0.000 0.432 371 G N 0.443 109.119 108.800 -0.207 0.000 2.418 371 G HA2 -0.171 3.793 3.960 0.006 0.000 0.217 371 G HA3 -0.171 3.793 3.960 0.006 0.000 0.217 371 G C 1.497 176.361 174.900 -0.060 0.000 1.158 371 G CA 0.612 45.661 45.100 -0.086 0.000 0.771 371 G HN 0.235 nan 8.290 nan 0.000 0.545 372 M N 0.840 120.403 119.600 -0.062 0.000 2.319 372 M HA 0.051 4.534 4.480 0.006 0.000 0.265 372 M C 1.838 178.102 176.300 -0.060 0.000 1.068 372 M CA 0.659 55.937 55.300 -0.037 0.000 1.118 372 M CB -0.755 31.830 32.600 -0.025 0.000 1.395 372 M HN 0.083 nan 8.290 nan 0.000 0.435 373 D N -0.225 120.104 120.400 -0.118 0.000 2.084 373 D HA -0.163 4.481 4.640 0.006 0.000 0.194 373 D C 1.950 178.205 176.300 -0.074 0.000 0.990 373 D CA 1.311 55.245 54.000 -0.110 0.000 0.826 373 D CB -0.273 40.419 40.800 -0.180 0.000 0.971 373 D HN 0.318 nan 8.370 nan 0.000 0.453 374 H N 0.112 119.041 119.070 -0.235 0.000 2.321 374 H HA -0.076 4.485 4.556 0.007 0.000 0.300 374 H C 2.160 177.116 175.328 -0.620 0.000 1.087 374 H CA 0.520 56.274 56.048 -0.489 0.000 1.319 374 H CB -0.803 28.702 29.762 -0.428 0.000 1.379 374 H HN 0.095 nan 8.280 nan 0.000 0.501 375 L N 1.077 122.224 121.223 -0.127 0.000 2.013 375 L HA -0.191 4.153 4.340 0.006 0.000 0.212 375 L C 2.401 179.257 176.870 -0.023 0.000 1.073 375 L CA 1.670 56.506 54.840 -0.007 0.000 0.753 375 L CB -0.271 41.821 42.059 0.055 0.000 0.890 375 L HN 0.071 nan 8.230 nan 0.000 0.432 376 R N -2.090 118.396 120.500 -0.023 0.000 2.092 376 R HA -0.208 4.136 4.340 0.006 0.000 0.231 376 R C 2.268 178.576 176.300 0.013 0.000 1.119 376 R CA 1.623 57.723 56.100 0.001 0.000 0.970 376 R CB -0.723 29.601 30.300 0.039 0.000 0.864 376 R HN 0.460 nan 8.270 nan 0.000 0.440 377 Y N 0.620 120.825 120.300 -0.158 0.000 2.181 377 Y HA -0.274 4.279 4.550 0.005 0.000 0.288 377 Y C 1.723 177.577 175.900 -0.076 0.000 1.146 377 Y CA 1.350 59.358 58.100 -0.153 0.000 1.164 377 Y CB -0.311 38.007 38.460 -0.237 0.000 0.982 377 Y HN -0.037 nan 8.280 nan 0.000 0.515 378 Y N -0.038 120.208 120.300 -0.089 0.000 2.200 378 Y HA -0.191 4.360 4.550 0.002 0.000 0.290 378 Y C 2.550 178.303 175.900 -0.244 0.000 1.137 378 Y CA 1.053 59.022 58.100 -0.218 0.000 1.163 378 Y CB -1.097 37.310 38.460 -0.087 0.000 0.988 378 Y HN 0.160 nan 8.280 nan 0.000 0.518 379 I N -0.475 120.033 120.570 -0.103 0.000 2.226 379 I HA -0.258 3.915 4.170 0.006 0.000 0.245 379 I C 2.656 178.514 176.117 -0.432 0.000 1.100 379 I CA 1.518 62.566 61.300 -0.419 0.000 1.374 379 I CB -0.905 36.834 38.000 -0.434 0.000 1.057 379 I HN 0.259 nan 8.210 nan 0.000 0.413 380 G N 1.060 109.721 108.800 -0.232 0.000 2.440 380 G HA2 -0.215 3.748 3.960 0.006 0.000 0.218 380 G HA3 -0.215 3.748 3.960 0.006 0.000 0.218 380 G C 1.706 176.528 174.900 -0.130 0.000 1.154 380 G CA 0.570 45.573 45.100 -0.161 0.000 0.767 380 G HN 0.275 nan 8.290 nan 0.000 0.552 381 L N -0.158 120.978 121.223 -0.146 0.000 2.083 381 L HA -0.019 4.325 4.340 0.006 0.000 0.209 381 L C 2.932 179.912 176.870 0.183 0.000 1.083 381 L CA 0.493 55.317 54.840 -0.026 0.000 0.752 381 L CB -0.377 41.548 42.059 -0.224 0.000 0.899 381 L HN 0.198 nan 8.230 nan 0.000 0.433 382 L N -0.477 120.798 121.223 0.088 0.000 2.017 382 L HA -0.214 4.130 4.340 0.006 0.000 0.208 382 L C 2.896 179.919 176.870 0.256 0.000 1.073 382 L CA 1.311 56.296 54.840 0.241 0.000 0.745 382 L CB -0.708 41.441 42.059 0.149 0.000 0.894 382 L HN 0.249 nan 8.230 nan 0.000 0.432 383 A N -0.071 122.775 122.820 0.044 0.000 1.902 383 A HA -0.266 4.058 4.320 0.006 0.000 0.217 383 A C 2.368 179.911 177.584 -0.069 0.000 1.181 383 A CA 2.021 54.020 52.037 -0.064 0.000 0.623 383 A CB -0.459 18.321 19.000 -0.366 0.000 0.818 383 A HN 0.326 nan 8.150 nan 0.000 0.443 384 K N -1.127 119.277 120.400 0.007 0.000 2.097 384 K HA -0.220 4.104 4.320 0.006 0.000 0.206 384 K C 1.999 178.676 176.600 0.129 0.000 1.049 384 K CA 1.619 57.936 56.287 0.051 0.000 0.933 384 K CB -0.355 32.184 32.500 0.066 0.000 0.717 384 K HN 0.808 nan 8.250 nan 0.000 0.442 385 H N 0.031 119.131 119.070 0.050 0.000 2.326 385 H HA -0.077 4.484 4.556 0.008 0.000 0.301 385 H C 2.065 177.469 175.328 0.127 0.000 1.081 385 H CA 1.381 57.411 56.048 -0.031 0.000 1.334 385 H CB 0.112 29.811 29.762 -0.106 0.000 1.385 385 H HN 0.150 nan 8.280 nan 0.000 0.504 386 L N 0.352 121.674 121.223 0.164 0.000 2.083 386 L HA -0.182 4.162 4.340 0.006 0.000 0.209 386 L C 2.213 179.158 176.870 0.126 0.000 1.083 386 L CA 1.402 56.278 54.840 0.060 0.000 0.752 386 L CB -0.294 41.892 42.059 0.211 0.000 0.899 386 L HN 0.354 nan 8.230 nan 0.000 0.433 387 D N -0.599 119.920 120.400 0.199 0.000 2.144 387 D HA -0.144 4.500 4.640 0.006 0.000 0.200 387 D C 2.180 178.511 176.300 0.051 0.000 0.978 387 D CA 0.760 54.856 54.000 0.160 0.000 0.833 387 D CB 0.186 41.074 40.800 0.147 0.000 0.961 387 D HN -0.021 nan 8.370 nan 0.000 0.470 388 V N 0.746 120.700 119.914 0.066 0.000 2.490 388 V HA -0.211 3.912 4.120 0.006 0.000 0.250 388 V C 2.334 178.449 176.094 0.034 0.000 1.061 388 V CA 1.289 63.614 62.300 0.042 0.000 1.064 388 V CB -0.369 31.485 31.823 0.053 0.000 0.670 388 V HN 0.289 nan 8.190 nan 0.000 0.461 389 Q N -0.477 119.350 119.800 0.045 0.000 2.046 389 Q HA -0.059 4.285 4.340 0.006 0.000 0.200 389 Q C 2.281 178.273 176.000 -0.013 0.000 0.975 389 Q CA 1.560 57.385 55.803 0.037 0.000 0.836 389 Q CB -0.316 28.438 28.738 0.028 0.000 0.896 389 Q HN 0.560 nan 8.270 nan 0.000 0.428 390 I N 0.964 121.469 120.570 -0.108 0.000 2.264 390 I HA -0.277 3.897 4.170 0.006 0.000 0.248 390 I C 2.301 178.309 176.117 -0.181 0.000 1.111 390 I CA 1.050 62.168 61.300 -0.303 0.000 1.382 390 I CB -0.363 37.279 38.000 -0.597 0.000 1.060 390 I HN 0.076 nan 8.210 nan 0.000 0.418 391 A N 0.796 123.573 122.820 -0.072 0.000 1.930 391 A HA -0.123 4.201 4.320 0.006 0.000 0.217 391 A C 2.278 179.923 177.584 0.102 0.000 1.175 391 A CA 1.213 53.259 52.037 0.015 0.000 0.627 391 A CB -0.647 18.370 19.000 0.028 0.000 0.815 391 A HN 0.375 nan 8.150 nan 0.000 0.443 392 L N -0.693 120.585 121.223 0.092 0.000 2.056 392 L HA -0.149 4.195 4.340 0.006 0.000 0.207 392 L C 2.555 179.531 176.870 0.176 0.000 1.078 392 L CA 0.948 55.887 54.840 0.164 0.000 0.749 392 L CB -0.619 41.507 42.059 0.112 0.000 0.901 392 L HN 0.360 nan 8.230 nan 0.000 0.433 393 L N -0.083 121.223 121.223 0.138 0.000 2.042 393 L HA -0.206 4.137 4.340 0.006 0.000 0.210 393 L C 2.738 179.731 176.870 0.206 0.000 1.076 393 L CA 1.342 56.289 54.840 0.178 0.000 0.749 393 L CB -0.655 41.537 42.059 0.221 0.000 0.893 393 L HN 0.261 nan 8.230 nan 0.000 0.432 394 A N -1.342 121.602 122.820 0.205 0.000 2.119 394 A HA 0.025 4.349 4.320 0.006 0.000 0.216 394 A C 1.104 178.773 177.584 0.142 0.000 1.152 394 A CA 0.385 52.553 52.037 0.218 0.000 0.708 394 A CB -0.112 19.032 19.000 0.240 0.000 0.805 394 A HN 0.326 nan 8.150 nan 0.000 0.460 395 S N 0.620 116.402 115.700 0.137 0.000 2.433 395 S HA 0.403 4.877 4.470 0.006 0.000 0.310 395 S C -2.138 172.476 174.600 0.023 0.000 1.097 395 S CA -1.031 57.216 58.200 0.078 0.000 1.103 395 S CB 1.570 64.840 63.200 0.117 0.000 0.992 395 S HN 0.073 nan 8.310 nan 0.000 0.469 396 P HA -0.144 nan 4.420 nan 0.000 0.216 396 P C 0.834 178.068 177.300 -0.109 0.000 1.150 396 P CA 1.096 64.174 63.100 -0.036 0.000 0.843 396 P CB 0.162 31.839 31.700 -0.038 0.000 0.787 397 E N -1.906 118.128 120.200 -0.277 0.000 2.204 397 E HA -0.119 4.235 4.350 0.006 0.000 0.195 397 E C 0.940 177.241 176.600 -0.497 0.000 0.990 397 E CA 1.153 57.247 56.400 -0.509 0.000 0.821 397 E CB -0.550 28.604 29.700 -0.910 0.000 0.750 397 E HN 0.375 nan 8.360 nan 0.000 0.477 398 F N -1.327 118.644 119.950 0.034 0.000 2.746 398 F HA 0.206 4.738 4.527 0.008 0.000 0.320 398 F C 1.622 177.451 175.800 0.048 0.000 1.097 398 F CA 0.011 58.033 58.000 0.037 0.000 1.195 398 F CB 0.058 39.078 39.000 0.033 0.000 1.056 398 F HN -0.078 nan 8.300 nan 0.000 0.562 399 S N -0.820 114.989 115.700 0.182 0.000 2.603 399 S HA -0.009 4.465 4.470 0.006 0.000 0.220 399 S C 0.528 175.198 174.600 0.116 0.000 0.967 399 S CA 0.039 58.328 58.200 0.148 0.000 0.920 399 S CB -0.678 62.598 63.200 0.127 0.000 0.773 399 S HN 0.363 nan 8.310 nan 0.000 0.529 400 N N 1.304 120.066 118.700 0.104 0.000 2.738 400 N HA -0.163 4.581 4.740 0.006 0.000 0.249 400 N C 0.753 176.302 175.510 0.065 0.000 1.047 400 N CA 1.019 54.117 53.050 0.080 0.000 0.707 400 N CB -1.721 36.816 38.487 0.083 0.000 0.937 400 N HN 1.040 nan 8.380 nan 0.000 0.545 401 G N -1.719 107.115 108.800 0.056 0.000 2.179 401 G HA2 -0.275 3.689 3.960 0.006 0.000 0.220 401 G HA3 -0.275 3.689 3.960 0.006 0.000 0.220 401 G C 0.131 175.073 174.900 0.070 0.000 0.990 401 G CA 0.229 45.361 45.100 0.054 0.000 0.646 401 G HN 0.370 nan 8.290 nan 0.000 0.517 402 L N 1.212 122.484 121.223 0.082 0.000 2.436 402 L HA 0.411 4.755 4.340 0.006 0.000 0.265 402 L C -1.612 175.308 176.870 0.082 0.000 1.168 402 L CA -1.948 52.951 54.840 0.098 0.000 0.815 402 L CB 0.443 42.570 42.059 0.115 0.000 1.109 402 L HN -0.087 nan 8.230 nan 0.000 0.462 403 P HA 0.078 nan 4.420 nan 0.000 0.269 403 P C -2.450 174.878 177.300 0.047 0.000 1.209 403 P CA -0.973 62.160 63.100 0.055 0.000 0.776 403 P CB -0.161 31.567 31.700 0.047 0.000 0.876 404 P HA -0.097 nan 4.420 nan 0.000 0.264 404 P C -0.198 177.123 177.300 0.035 0.000 1.193 404 P CA 0.666 63.783 63.100 0.029 0.000 0.763 404 P CB 0.179 31.884 31.700 0.008 0.000 0.810 405 S N 1.501 117.245 115.700 0.074 0.000 3.473 405 S HA -0.204 4.270 4.470 0.006 0.000 0.339 405 S C 0.854 175.475 174.600 0.035 0.000 1.148 405 S CA 0.858 59.114 58.200 0.094 0.000 0.969 405 S CB -2.007 61.226 63.200 0.054 0.000 0.936 405 S HN 0.674 nan 8.310 nan 0.000 0.530 406 L N -2.684 118.569 121.223 0.050 0.000 3.678 406 L HA -0.225 4.118 4.340 0.006 0.000 0.425 406 L C 0.502 177.343 176.870 -0.047 0.000 1.240 406 L CA 0.256 55.104 54.840 0.013 0.000 0.876 406 L CB -1.432 40.617 42.059 -0.016 0.000 1.766 406 L HN 0.539 nan 8.230 nan 0.000 0.917 407 L N 0.410 121.602 121.223 -0.051 0.000 2.506 407 L HA 0.338 4.682 4.340 0.006 0.000 0.281 407 L C 1.392 178.189 176.870 -0.122 0.000 1.228 407 L CA 1.559 56.336 54.840 -0.105 0.000 0.850 407 L CB 1.170 43.169 42.059 -0.100 0.000 1.110 407 L HN 0.135 nan 8.230 nan 0.000 0.496 408 G N 2.754 111.429 108.800 -0.208 0.000 2.724 408 G HA2 -0.087 3.877 3.960 0.006 0.000 0.217 408 G HA3 -0.087 3.877 3.960 0.006 0.000 0.217 408 G C 0.140 174.693 174.900 -0.579 0.000 1.251 408 G CA 0.144 45.102 45.100 -0.237 0.000 0.867 408 G HN 0.684 nan 8.290 nan 0.000 0.590 409 N N 1.236 119.297 118.700 -1.064 0.000 2.555 409 N HA 0.098 4.842 4.740 0.006 0.000 0.244 409 N C 1.757 176.877 175.510 -0.649 0.000 1.114 409 N CA -0.304 51.869 53.050 -1.461 0.000 0.963 409 N CB 0.549 37.851 38.487 -1.976 0.000 1.276 409 N HN 0.432 nan 8.380 nan 0.000 0.510 410 R N 2.010 122.267 120.500 -0.405 0.000 2.159 410 R HA -0.159 4.185 4.340 0.006 0.000 0.237 410 R C 1.356 177.553 176.300 -0.171 0.000 1.131 410 R CA 1.330 57.306 56.100 -0.207 0.000 0.982 410 R CB -0.218 30.025 30.300 -0.096 0.000 0.868 410 R HN 0.580 nan 8.270 nan 0.000 0.453 411 E N 1.432 121.518 120.200 -0.190 0.000 2.085 411 E HA -0.138 4.216 4.350 0.006 0.000 0.194 411 E C 0.376 176.900 176.600 -0.126 0.000 0.994 411 E CA 0.768 57.099 56.400 -0.115 0.000 0.801 411 E CB 0.141 29.798 29.700 -0.073 0.000 0.743 411 E HN 0.261 nan 8.360 nan 0.000 0.453 412 R N 1.263 121.646 120.500 -0.194 0.000 2.429 412 R HA 0.054 4.398 4.340 0.006 0.000 0.302 412 R C 0.646 176.862 176.300 -0.141 0.000 1.268 412 R CA -0.335 55.669 56.100 -0.161 0.000 1.090 412 R CB 0.456 30.635 30.300 -0.202 0.000 1.102 412 R HN 0.013 nan 8.270 nan 0.000 0.522 413 K N 1.454 121.795 120.400 -0.098 0.000 2.362 413 K HA -0.120 4.203 4.320 0.006 0.000 0.202 413 K C 1.700 178.252 176.600 -0.080 0.000 1.045 413 K CA 1.086 57.325 56.287 -0.080 0.000 0.936 413 K CB -0.151 32.316 32.500 -0.056 0.000 0.747 413 K HN 0.447 nan 8.250 nan 0.000 0.467 414 V N -1.123 118.739 119.914 -0.087 0.000 2.788 414 V HA 0.008 4.132 4.120 0.006 0.000 0.251 414 V C 0.648 176.686 176.094 -0.094 0.000 1.068 414 V CA 0.051 62.304 62.300 -0.079 0.000 1.090 414 V CB -0.508 31.271 31.823 -0.072 0.000 0.710 414 V HN 0.062 nan 8.190 nan 0.000 0.467 415 N N 1.607 120.231 118.700 -0.127 0.000 2.412 415 N HA 0.138 4.882 4.740 0.006 0.000 0.254 415 N C 0.440 175.880 175.510 -0.117 0.000 1.232 415 N CA 0.459 53.422 53.050 -0.146 0.000 0.880 415 N CB 1.084 39.442 38.487 -0.215 0.000 1.076 415 N HN 0.329 nan 8.380 nan 0.000 0.458 416 M N 0.714 120.251 119.600 -0.105 0.000 2.300 416 M HA 0.161 4.645 4.480 0.006 0.000 0.313 416 M C 1.230 177.481 176.300 -0.081 0.000 0.988 416 M CA -0.194 55.060 55.300 -0.077 0.000 1.012 416 M CB -0.690 31.877 32.600 -0.056 0.000 1.586 416 M HN 0.712 nan 8.290 nan 0.000 0.562 417 G N 2.147 110.876 108.800 -0.118 0.000 2.591 417 G HA2 -0.302 3.662 3.960 0.006 0.000 0.298 417 G HA3 -0.302 3.662 3.960 0.006 0.000 0.298 417 G C 0.386 175.197 174.900 -0.148 0.000 1.195 417 G CA 0.121 45.138 45.100 -0.139 0.000 0.989 417 G HN 0.421 nan 8.290 nan 0.000 0.551 418 L N 1.510 122.636 121.223 -0.161 0.000 2.848 418 L HA 0.281 4.625 4.340 0.006 0.000 0.240 418 L C 2.312 179.193 176.870 0.019 0.000 1.232 418 L CA 0.589 55.309 54.840 -0.200 0.000 1.031 418 L CB 0.173 41.855 42.059 -0.628 0.000 1.338 418 L HN 0.661 nan 8.230 nan 0.000 0.509 419 K N 1.340 121.757 120.400 0.029 0.000 2.063 419 K HA -0.143 4.181 4.320 0.006 0.000 0.208 419 K C 1.983 178.631 176.600 0.080 0.000 1.048 419 K CA 1.650 57.983 56.287 0.076 0.000 0.928 419 K CB -0.074 32.445 32.500 0.032 0.000 0.713 419 K HN 0.364 nan 8.250 nan 0.000 0.442 420 G N 1.413 110.234 108.800 0.036 0.000 2.402 420 G HA2 -0.241 3.723 3.960 0.006 0.000 0.216 420 G HA3 -0.241 3.723 3.960 0.006 0.000 0.216 420 G C 1.400 176.343 174.900 0.071 0.000 1.162 420 G CA 0.723 45.844 45.100 0.034 0.000 0.777 420 G HN 0.302 nan 8.290 nan 0.000 0.539 421 L N 0.489 121.762 121.223 0.085 0.000 2.083 421 L HA -0.063 4.281 4.340 0.006 0.000 0.209 421 L C 2.829 179.879 176.870 0.299 0.000 1.083 421 L CA 2.501 57.437 54.840 0.159 0.000 0.752 421 L CB -0.557 41.559 42.059 0.097 0.000 0.899 421 L HN 0.434 nan 8.230 nan 0.000 0.433 422 Q N -0.494 119.533 119.800 0.378 0.000 2.084 422 Q HA -0.217 4.127 4.340 0.006 0.000 0.202 422 Q C 2.272 178.341 176.000 0.115 0.000 0.978 422 Q CA 2.223 58.157 55.803 0.219 0.000 0.844 422 Q CB -0.232 28.626 28.738 0.199 0.000 0.898 422 Q HN 0.650 nan 8.270 nan 0.000 0.426 423 I N 0.337 120.974 120.570 0.112 0.000 2.208 423 I HA -0.348 3.826 4.170 0.006 0.000 0.245 423 I C 2.755 178.924 176.117 0.087 0.000 1.097 423 I CA 0.912 62.261 61.300 0.082 0.000 1.363 423 I CB -0.487 37.551 38.000 0.064 0.000 1.051 423 I HN 0.482 nan 8.210 nan 0.000 0.413 424 C N 1.302 120.659 119.300 0.094 0.000 2.429 424 C HA -0.089 4.375 4.460 0.006 0.000 0.277 424 C C 3.004 178.071 174.990 0.128 0.000 1.262 424 C CA 1.228 60.303 59.018 0.095 0.000 1.733 424 C CB -1.586 26.203 27.740 0.082 0.000 2.010 424 C HN 0.638 nan 8.230 nan 0.000 0.483 425 G N 0.003 108.880 108.800 0.127 0.000 2.418 425 G HA2 -0.236 3.728 3.960 0.006 0.000 0.217 425 G HA3 -0.236 3.728 3.960 0.006 0.000 0.217 425 G C 1.440 176.502 174.900 0.271 0.000 1.158 425 G CA 1.055 46.270 45.100 0.192 0.000 0.771 425 G HN 0.785 nan 8.290 nan 0.000 0.545 426 N N 0.449 119.242 118.700 0.154 0.000 2.443 426 N HA -0.096 4.648 4.740 0.006 0.000 0.184 426 N C 2.282 177.856 175.510 0.107 0.000 1.037 426 N CA 1.084 54.205 53.050 0.119 0.000 0.896 426 N CB 0.021 38.554 38.487 0.077 0.000 0.959 426 N HN 0.482 nan 8.380 nan 0.000 0.442 427 S N -0.169 115.600 115.700 0.116 0.000 2.486 427 S HA 0.143 4.617 4.470 0.006 0.000 0.220 427 S C 1.682 176.348 174.600 0.110 0.000 1.011 427 S CA 0.019 58.274 58.200 0.091 0.000 0.921 427 S CB -0.018 63.227 63.200 0.076 0.000 0.785 427 S HN 0.204 nan 8.310 nan 0.000 0.517 428 I N 0.950 121.622 120.570 0.171 0.000 2.494 428 I HA 0.020 4.194 4.170 0.006 0.000 0.250 428 I C 2.769 178.961 176.117 0.126 0.000 1.112 428 I CA 0.731 62.148 61.300 0.196 0.000 1.438 428 I CB -0.257 37.938 38.000 0.325 0.000 1.111 428 I HN 0.300 nan 8.210 nan 0.000 0.431 429 M N 1.890 121.527 119.600 0.062 0.000 2.108 429 M HA -0.136 4.348 4.480 0.006 0.000 0.261 429 M C -0.805 175.489 176.300 -0.011 0.000 1.066 429 M CA 2.536 57.769 55.300 -0.111 0.000 1.107 429 M CB -1.601 30.912 32.600 -0.146 0.000 1.356 429 M HN -0.026 nan 8.290 nan 0.000 0.406 430 P HA -0.115 nan 4.420 nan 0.000 0.218 430 P C 1.661 179.019 177.300 0.097 0.000 1.149 430 P CA 0.844 63.978 63.100 0.058 0.000 0.817 430 P CB -0.282 31.447 31.700 0.049 0.000 0.785 431 L N -1.014 120.268 121.223 0.098 0.000 2.093 431 L HA -0.096 4.248 4.340 0.006 0.000 0.208 431 L C 2.044 179.082 176.870 0.281 0.000 1.085 431 L CA 1.708 56.635 54.840 0.144 0.000 0.755 431 L CB -1.229 40.919 42.059 0.148 0.000 0.904 431 L HN -0.109 nan 8.230 nan 0.000 0.435 432 L N -0.974 120.370 121.223 0.202 0.000 2.093 432 L HA -0.164 4.180 4.340 0.006 0.000 0.208 432 L C 2.475 179.428 176.870 0.139 0.000 1.085 432 L CA 1.598 56.548 54.840 0.183 0.000 0.755 432 L CB -0.985 41.086 42.059 0.021 0.000 0.904 432 L HN 0.484 nan 8.230 nan 0.000 0.435 433 T N -2.999 111.612 114.554 0.094 0.000 2.904 433 T HA -0.216 4.138 4.350 0.006 0.000 0.267 433 T C 1.714 176.471 174.700 0.095 0.000 1.059 433 T CA 0.714 62.856 62.100 0.071 0.000 1.137 433 T CB -0.600 68.299 68.868 0.052 0.000 0.879 433 T HN 0.252 nan 8.240 nan 0.000 0.467 434 F N 1.266 121.207 119.950 -0.015 0.000 2.102 434 F HA -0.012 4.520 4.527 0.009 0.000 0.298 434 F C 1.903 177.635 175.800 -0.113 0.000 1.105 434 F CA 0.909 58.852 58.000 -0.094 0.000 1.239 434 F CB -0.441 38.448 39.000 -0.185 0.000 0.991 434 F HN 0.073 nan 8.300 nan 0.000 0.474 435 Y N 0.540 120.922 120.300 0.138 0.000 2.574 435 Y HA 0.051 4.605 4.550 0.006 0.000 0.294 435 Y C 2.524 178.396 175.900 -0.045 0.000 1.142 435 Y CA 0.891 59.014 58.100 0.038 0.000 1.314 435 Y CB -1.076 37.453 38.460 0.116 0.000 0.991 435 Y HN 0.155 nan 8.280 nan 0.000 0.555 436 G N -0.387 108.465 108.800 0.087 0.000 2.679 436 G HA2 -0.153 3.810 3.960 0.006 0.000 0.212 436 G HA3 -0.153 3.810 3.960 0.006 0.000 0.212 436 G C 0.811 175.727 174.900 0.027 0.000 1.137 436 G CA -0.077 45.072 45.100 0.082 0.000 0.787 436 G HN 0.185 nan 8.290 nan 0.000 0.534 437 N N 0.650 119.287 118.700 -0.104 0.000 2.297 437 N HA 0.152 4.896 4.740 0.006 0.000 0.232 437 N C 0.522 175.971 175.510 -0.102 0.000 1.311 437 N CA 0.496 53.452 53.050 -0.157 0.000 0.897 437 N CB 0.952 39.243 38.487 -0.325 0.000 1.137 437 N HN 0.297 nan 8.380 nan 0.000 0.449 438 S N -0.538 115.100 115.700 -0.103 0.000 2.681 438 S HA 0.543 5.017 4.470 0.006 0.000 0.299 438 S C 0.700 175.265 174.600 -0.058 0.000 1.113 438 S CA -0.757 57.396 58.200 -0.079 0.000 1.013 438 S CB 1.731 64.877 63.200 -0.091 0.000 1.076 438 S HN 0.639 nan 8.310 nan 0.000 0.534 439 I N -0.308 120.243 120.570 -0.032 0.000 4.592 439 I HA 0.267 4.441 4.170 0.006 0.000 0.329 439 I C 2.051 178.185 176.117 0.028 0.000 1.309 439 I CA 0.189 61.487 61.300 -0.002 0.000 1.243 439 I CB -0.149 37.863 38.000 0.020 0.000 1.241 439 I HN 0.832 nan 8.210 nan 0.000 0.434 440 A N 1.364 124.191 122.820 0.012 0.000 1.908 440 A HA -0.260 4.064 4.320 0.006 0.000 0.218 440 A C 1.818 179.505 177.584 0.172 0.000 1.181 440 A CA 2.175 54.242 52.037 0.049 0.000 0.627 440 A CB -0.673 18.307 19.000 -0.033 0.000 0.818 440 A HN 0.666 nan 8.150 nan 0.000 0.445 441 D N -0.610 119.846 120.400 0.094 0.000 2.348 441 D HA -0.125 4.518 4.640 0.006 0.000 0.216 441 D C 1.300 177.595 176.300 -0.008 0.000 0.970 441 D CA 0.572 54.624 54.000 0.085 0.000 0.889 441 D CB -0.420 40.380 40.800 0.000 0.000 0.912 441 D HN 0.490 nan 8.370 nan 0.000 0.524 442 R N 0.432 120.942 120.500 0.016 0.000 2.480 442 R HA 0.169 4.513 4.340 0.006 0.000 0.277 442 R C -0.001 176.283 176.300 -0.027 0.000 1.008 442 R CA -0.507 55.564 56.100 -0.049 0.000 1.090 442 R CB -0.312 29.974 30.300 -0.023 0.000 1.234 442 R HN 0.212 nan 8.270 nan 0.000 0.549 443 F N 1.294 121.220 119.950 -0.038 0.000 2.518 443 F HA 0.327 4.857 4.527 0.004 0.000 0.359 443 F C -2.027 173.729 175.800 -0.073 0.000 1.118 443 F CA -3.222 54.747 58.000 -0.052 0.000 1.287 443 F CB -0.203 38.770 39.000 -0.046 0.000 1.132 443 F HN -0.135 nan 8.300 nan 0.000 0.587 444 P HA 0.094 nan 4.420 nan 0.000 0.281 444 P C 0.408 177.597 177.300 -0.185 0.000 1.286 444 P CA -0.301 62.661 63.100 -0.230 0.000 0.772 444 P CB 1.322 32.781 31.700 -0.402 0.000 0.862 445 T N -1.195 113.279 114.554 -0.134 0.000 3.118 445 T HA -0.099 4.255 4.350 0.006 0.000 0.260 445 T C 1.269 175.978 174.700 0.015 0.000 1.139 445 T CA 0.651 62.777 62.100 0.044 0.000 1.085 445 T CB -0.843 68.075 68.868 0.084 0.000 0.934 445 T HN 0.569 nan 8.240 nan 0.000 0.518 446 H N 0.200 119.221 119.070 -0.082 0.000 2.529 446 H HA 0.628 5.188 4.556 0.006 0.000 0.277 446 H C 0.693 175.701 175.328 -0.532 0.000 1.004 446 H CA -0.264 55.501 56.048 -0.472 0.000 1.167 446 H CB -0.661 28.777 29.762 -0.539 0.000 1.445 446 H HN 0.443 nan 8.280 nan 0.000 0.554 447 A N 2.076 124.621 122.820 -0.458 0.000 2.540 447 A HA -0.018 4.306 4.320 0.006 0.000 0.239 447 A C 0.768 178.260 177.584 -0.153 0.000 1.061 447 A CA 0.290 52.163 52.037 -0.274 0.000 0.758 447 A CB -0.085 18.810 19.000 -0.175 0.000 0.991 447 A HN 0.619 nan 8.150 nan 0.000 0.502 448 E N 1.756 121.893 120.200 -0.105 0.000 2.513 448 E HA -0.239 4.115 4.350 0.006 0.000 0.156 448 E C -0.012 176.582 176.600 -0.011 0.000 1.740 448 E CA 1.092 57.469 56.400 -0.038 0.000 0.646 448 E CB -1.218 28.475 29.700 -0.011 0.000 1.080 448 E HN 0.958 nan 8.360 nan 0.000 0.345 449 Q N 0.149 119.938 119.800 -0.018 0.000 2.461 449 Q HA -0.269 4.075 4.340 0.006 0.000 0.264 449 Q C -0.074 176.114 176.000 0.314 0.000 1.085 449 Q CA 1.068 56.948 55.803 0.129 0.000 1.006 449 Q CB -1.526 27.286 28.738 0.123 0.000 1.437 449 Q HN 0.723 nan 8.270 nan 0.000 0.514 450 F N -3.836 116.153 119.950 0.065 0.000 2.914 450 F HA -0.363 4.167 4.527 0.006 0.000 0.304 450 F C 1.129 176.961 175.800 0.055 0.000 0.712 450 F CA 1.062 59.103 58.000 0.067 0.000 1.211 450 F CB -1.718 37.323 39.000 0.068 0.000 1.515 450 F HN 0.293 nan 8.300 nan 0.000 0.350 451 N N 0.419 119.218 118.700 0.166 0.000 2.290 451 N HA -0.047 4.697 4.740 0.006 0.000 0.179 451 N C 0.733 176.302 175.510 0.099 0.000 1.016 451 N CA 1.016 54.139 53.050 0.122 0.000 0.871 451 N CB -0.081 38.459 38.487 0.087 0.000 0.987 451 N HN 0.558 nan 8.380 nan 0.000 0.431 452 Q N 1.925 121.763 119.800 0.065 0.000 3.135 452 Q HA 0.125 4.469 4.340 0.006 0.000 0.344 452 Q C 0.176 176.213 176.000 0.062 0.000 1.321 452 Q CA -0.391 55.443 55.803 0.052 0.000 1.050 452 Q CB -0.032 28.713 28.738 0.012 0.000 1.498 452 Q HN 0.332 nan 8.270 nan 0.000 0.503 453 N N 1.064 119.829 118.700 0.108 0.000 2.573 453 N HA -0.081 4.663 4.740 0.006 0.000 0.187 453 N C 0.430 176.069 175.510 0.215 0.000 1.107 453 N CA 0.512 53.658 53.050 0.160 0.000 0.918 453 N CB -0.103 38.494 38.487 0.184 0.000 0.966 453 N HN 0.507 nan 8.380 nan 0.000 0.448 454 I N -3.124 117.487 120.570 0.069 0.000 2.656 454 I HA 0.587 4.761 4.170 0.006 0.000 0.292 454 I C -1.711 174.241 176.117 -0.274 0.000 1.144 454 I CA -1.190 59.979 61.300 -0.218 0.000 1.038 454 I CB 2.241 40.082 38.000 -0.264 0.000 1.244 454 I HN -0.042 nan 8.210 nan 0.000 0.420 455 N N 1.894 120.289 118.700 -0.508 0.000 2.610 455 N HA 0.433 5.177 4.740 0.006 0.000 0.264 455 N C -0.097 175.218 175.510 -0.325 0.000 1.348 455 N CA -0.375 52.532 53.050 -0.239 0.000 0.819 455 N CB 1.775 40.224 38.487 -0.063 0.000 1.521 455 N HN 0.581 nan 8.380 nan 0.000 0.497 456 S N -1.487 114.127 115.700 -0.143 0.000 2.503 456 S HA -0.029 4.444 4.470 0.006 0.000 0.217 456 S C 0.270 174.857 174.600 -0.021 0.000 0.999 456 S CA 0.019 58.152 58.200 -0.112 0.000 0.914 456 S CB -0.439 62.723 63.200 -0.064 0.000 0.782 456 S HN 0.537 nan 8.310 nan 0.000 0.520 457 Q N -0.079 119.739 119.800 0.031 0.000 2.468 457 Q HA -0.178 4.165 4.340 0.006 0.000 0.256 457 Q C 1.059 177.108 176.000 0.081 0.000 0.984 457 Q CA 0.870 56.719 55.803 0.077 0.000 1.110 457 Q CB -2.334 26.455 28.738 0.084 0.000 1.527 457 Q HN 0.745 nan 8.270 nan 0.000 0.535 458 G N -0.569 108.277 108.800 0.077 0.000 2.432 458 G HA2 -0.279 3.685 3.960 0.006 0.000 0.219 458 G HA3 -0.279 3.685 3.960 0.006 0.000 0.219 458 G C 0.968 175.940 174.900 0.120 0.000 1.135 458 G CA 0.957 46.103 45.100 0.077 0.000 0.767 458 G HN 0.481 nan 8.290 nan 0.000 0.550 459 Y N 2.337 122.660 120.300 0.038 0.000 2.133 459 Y HA -0.173 4.381 4.550 0.006 0.000 0.287 459 Y C 3.275 179.212 175.900 0.062 0.000 1.134 459 Y CA 2.416 60.545 58.100 0.049 0.000 1.133 459 Y CB -0.502 37.994 38.460 0.060 0.000 0.987 459 Y HN 0.275 nan 8.280 nan 0.000 0.502 460 T N -3.392 111.278 114.554 0.192 0.000 2.867 460 T HA -0.155 4.199 4.350 0.006 0.000 0.268 460 T C 2.188 176.916 174.700 0.047 0.000 1.057 460 T CA 1.262 63.437 62.100 0.124 0.000 1.136 460 T CB -0.839 68.141 68.868 0.186 0.000 0.874 460 T HN 0.278 nan 8.240 nan 0.000 0.466 461 S N 1.265 116.989 115.700 0.041 0.000 2.368 461 S HA 0.043 4.517 4.470 0.006 0.000 0.225 461 S C 2.430 177.018 174.600 -0.020 0.000 1.030 461 S CA 1.157 59.365 58.200 0.013 0.000 0.999 461 S CB -0.862 62.339 63.200 0.002 0.000 0.844 461 S HN 0.737 nan 8.310 nan 0.000 0.459 462 A N 0.776 123.566 122.820 -0.051 0.000 1.898 462 A HA -0.062 4.261 4.320 0.006 0.000 0.216 462 A C 2.409 179.923 177.584 -0.117 0.000 1.181 462 A CA 2.201 54.188 52.037 -0.083 0.000 0.620 462 A CB -1.490 17.445 19.000 -0.109 0.000 0.819 462 A HN 0.736 nan 8.150 nan 0.000 0.442 463 T N -1.454 113.001 114.554 -0.166 0.000 2.821 463 T HA -0.051 4.303 4.350 0.006 0.000 0.267 463 T C 1.840 176.494 174.700 -0.077 0.000 1.046 463 T CA 1.366 63.377 62.100 -0.148 0.000 1.139 463 T CB -0.548 68.224 68.868 -0.160 0.000 0.871 463 T HN 0.263 nan 8.240 nan 0.000 0.454 464 L N 0.996 122.201 121.223 -0.029 0.000 2.046 464 L HA 0.020 4.364 4.340 0.006 0.000 0.208 464 L C 3.324 180.136 176.870 -0.096 0.000 1.077 464 L CA 1.249 56.077 54.840 -0.020 0.000 0.747 464 L CB -0.737 41.373 42.059 0.085 0.000 0.896 464 L HN 0.397 nan 8.230 nan 0.000 0.432 465 A N 0.050 122.836 122.820 -0.058 0.000 1.933 465 A HA -0.252 4.072 4.320 0.006 0.000 0.218 465 A C 2.310 179.857 177.584 -0.061 0.000 1.175 465 A CA 1.791 53.797 52.037 -0.051 0.000 0.628 465 A CB -0.456 18.530 19.000 -0.023 0.000 0.814 465 A HN 0.310 nan 8.150 nan 0.000 0.444 466 R N 0.082 120.540 120.500 -0.070 0.000 2.115 466 R HA -0.095 4.249 4.340 0.006 0.000 0.230 466 R C 2.057 178.309 176.300 -0.081 0.000 1.111 466 R CA 1.873 57.939 56.100 -0.057 0.000 0.976 466 R CB -0.610 29.651 30.300 -0.065 0.000 0.870 466 R HN 0.392 nan 8.270 nan 0.000 0.445 467 R N 0.027 120.435 120.500 -0.152 0.000 2.075 467 R HA 0.099 4.443 4.340 0.006 0.000 0.232 467 R C 2.046 178.194 176.300 -0.254 0.000 1.126 467 R CA 2.132 58.092 56.100 -0.234 0.000 0.963 467 R CB -0.770 29.288 30.300 -0.403 0.000 0.858 467 R HN 0.255 nan 8.270 nan 0.000 0.435 468 S N -0.466 115.069 115.700 -0.274 0.000 2.359 468 S HA -0.110 4.364 4.470 0.006 0.000 0.224 468 S C 1.915 176.529 174.600 0.023 0.000 1.035 468 S CA 1.428 59.544 58.200 -0.139 0.000 1.018 468 S CB -0.321 62.828 63.200 -0.084 0.000 0.876 468 S HN 0.160 nan 8.310 nan 0.000 0.448 469 V N 2.290 122.228 119.914 0.041 0.000 2.295 469 V HA -0.182 3.942 4.120 0.006 0.000 0.246 469 V C 2.070 178.247 176.094 0.139 0.000 1.049 469 V CA 1.863 64.245 62.300 0.137 0.000 1.024 469 V CB -0.758 31.126 31.823 0.101 0.000 0.648 469 V HN 0.358 nan 8.190 nan 0.000 0.447 470 D N 0.018 120.457 120.400 0.065 0.000 2.123 470 D HA -0.136 4.508 4.640 0.006 0.000 0.196 470 D C 2.026 178.380 176.300 0.091 0.000 0.992 470 D CA 1.392 55.427 54.000 0.059 0.000 0.833 470 D CB -0.216 40.595 40.800 0.018 0.000 0.954 470 D HN 0.407 nan 8.370 nan 0.000 0.455 471 I N -0.151 120.480 120.570 0.101 0.000 2.252 471 I HA -0.227 3.947 4.170 0.006 0.000 0.245 471 I C 2.097 178.372 176.117 0.264 0.000 1.102 471 I CA 0.492 61.885 61.300 0.154 0.000 1.385 471 I CB -0.144 37.941 38.000 0.141 0.000 1.064 471 I HN -0.091 nan 8.210 nan 0.000 0.414 472 F N 1.908 121.914 119.950 0.092 0.000 2.269 472 F HA -0.197 4.335 4.527 0.008 0.000 0.301 472 F C 2.481 178.368 175.800 0.146 0.000 1.082 472 F CA 1.473 59.554 58.000 0.135 0.000 1.360 472 F CB -0.464 38.590 39.000 0.091 0.000 1.041 472 F HN 0.115 nan 8.300 nan 0.000 0.512 473 Q N -0.309 119.543 119.800 0.086 0.000 2.119 473 Q HA -0.206 4.138 4.340 0.006 0.000 0.201 473 Q C 1.932 177.919 176.000 -0.022 0.000 0.972 473 Q CA 1.772 57.557 55.803 -0.029 0.000 0.847 473 Q CB -0.443 28.306 28.738 0.019 0.000 0.903 473 Q HN 0.581 nan 8.270 nan 0.000 0.433 474 N N -0.440 118.293 118.700 0.054 0.000 2.142 474 N HA -0.169 4.574 4.740 0.006 0.000 0.186 474 N C 1.606 177.142 175.510 0.043 0.000 1.023 474 N CA 0.673 53.756 53.050 0.055 0.000 0.852 474 N CB -0.071 38.472 38.487 0.094 0.000 0.998 474 N HN 0.194 nan 8.380 nan 0.000 0.424 475 Y N 1.700 122.010 120.300 0.016 0.000 2.163 475 Y HA -0.155 4.400 4.550 0.008 0.000 0.288 475 Y C 2.129 177.984 175.900 -0.074 0.000 1.136 475 Y CA 1.071 59.188 58.100 0.028 0.000 1.147 475 Y CB -0.341 38.213 38.460 0.156 0.000 0.987 475 Y HN -0.190 nan 8.280 nan 0.000 0.509 476 V N 0.348 120.144 119.914 -0.197 0.000 2.490 476 V HA -0.321 3.803 4.120 0.006 0.000 0.250 476 V C 2.618 178.584 176.094 -0.214 0.000 1.061 476 V CA 1.610 63.736 62.300 -0.291 0.000 1.064 476 V CB -1.502 30.063 31.823 -0.429 0.000 0.670 476 V HN 0.570 nan 8.190 nan 0.000 0.461 477 A N 0.013 122.741 122.820 -0.154 0.000 1.902 477 A HA -0.190 4.134 4.320 0.006 0.000 0.217 477 A C 2.183 179.722 177.584 -0.076 0.000 1.181 477 A CA 1.944 53.927 52.037 -0.090 0.000 0.623 477 A CB -0.509 18.465 19.000 -0.044 0.000 0.818 477 A HN 0.509 nan 8.150 nan 0.000 0.443 478 I N -0.388 120.104 120.570 -0.130 0.000 2.226 478 I HA -0.270 3.904 4.170 0.006 0.000 0.245 478 I C 2.965 179.061 176.117 -0.035 0.000 1.100 478 I CA 1.038 62.290 61.300 -0.080 0.000 1.374 478 I CB -0.325 37.563 38.000 -0.186 0.000 1.057 478 I HN 0.364 nan 8.210 nan 0.000 0.413 479 A N 0.761 123.439 122.820 -0.236 0.000 1.933 479 A HA -0.153 4.171 4.320 0.006 0.000 0.218 479 A C 2.299 179.874 177.584 -0.014 0.000 1.175 479 A CA 1.318 53.264 52.037 -0.151 0.000 0.628 479 A CB -0.776 18.086 19.000 -0.230 0.000 0.814 479 A HN 0.377 nan 8.150 nan 0.000 0.444 480 L N -1.338 119.857 121.223 -0.046 0.000 2.083 480 L HA -0.204 4.140 4.340 0.006 0.000 0.209 480 L C 2.832 179.715 176.870 0.021 0.000 1.083 480 L CA 1.516 56.341 54.840 -0.026 0.000 0.752 480 L CB -0.395 41.624 42.059 -0.066 0.000 0.899 480 L HN 0.430 nan 8.230 nan 0.000 0.433 481 M N -1.715 117.926 119.600 0.068 0.000 2.175 481 M HA -0.206 4.278 4.480 0.006 0.000 0.264 481 M C 2.124 178.522 176.300 0.163 0.000 1.063 481 M CA 1.845 57.238 55.300 0.154 0.000 1.119 481 M CB -0.301 32.418 32.600 0.198 0.000 1.377 481 M HN 0.070 nan 8.290 nan 0.000 0.415 482 F N 0.087 120.071 119.950 0.057 0.000 2.186 482 F HA -0.044 4.487 4.527 0.008 0.000 0.299 482 F C 2.466 178.310 175.800 0.074 0.000 1.090 482 F CA 1.573 59.609 58.000 0.059 0.000 1.307 482 F CB -0.789 38.218 39.000 0.012 0.000 1.019 482 F HN 0.139 nan 8.300 nan 0.000 0.489 483 G N -0.598 108.340 108.800 0.230 0.000 2.402 483 G HA2 -0.176 3.788 3.960 0.006 0.000 0.216 483 G HA3 -0.176 3.788 3.960 0.006 0.000 0.216 483 G C 1.786 176.789 174.900 0.171 0.000 1.162 483 G CA 1.069 46.266 45.100 0.162 0.000 0.777 483 G HN 0.226 nan 8.290 nan 0.000 0.539 484 V N 0.674 120.677 119.914 0.149 0.000 2.295 484 V HA -0.216 3.908 4.120 0.006 0.000 0.246 484 V C 2.777 179.026 176.094 0.258 0.000 1.049 484 V CA 2.324 64.731 62.300 0.179 0.000 1.024 484 V CB -0.434 31.313 31.823 -0.128 0.000 0.648 484 V HN 0.466 nan 8.190 nan 0.000 0.447 485 Q N 0.672 120.629 119.800 0.263 0.000 2.084 485 Q HA -0.141 4.203 4.340 0.006 0.000 0.202 485 Q C 2.076 178.195 176.000 0.198 0.000 0.978 485 Q CA 2.267 58.223 55.803 0.254 0.000 0.844 485 Q CB -0.591 28.223 28.738 0.127 0.000 0.898 485 Q HN 0.580 nan 8.270 nan 0.000 0.426 486 A N -0.047 122.882 122.820 0.182 0.000 1.902 486 A HA -0.132 4.192 4.320 0.006 0.000 0.217 486 A C 2.199 179.883 177.584 0.166 0.000 1.181 486 A CA 1.925 54.067 52.037 0.175 0.000 0.623 486 A CB -1.128 17.985 19.000 0.188 0.000 0.818 486 A HN 0.535 nan 8.150 nan 0.000 0.443 487 V N -2.140 117.873 119.914 0.164 0.000 2.626 487 V HA -0.156 3.968 4.120 0.006 0.000 0.252 487 V C 1.675 177.845 176.094 0.127 0.000 1.067 487 V CA 2.259 64.626 62.300 0.111 0.000 1.081 487 V CB -0.851 31.001 31.823 0.048 0.000 0.686 487 V HN 0.342 nan 8.190 nan 0.000 0.468 488 D N 0.960 121.494 120.400 0.224 0.000 2.117 488 D HA -0.023 4.620 4.640 0.006 0.000 0.198 488 D C 2.142 178.650 176.300 0.346 0.000 0.982 488 D CA 1.584 55.763 54.000 0.298 0.000 0.828 488 D CB -0.218 40.803 40.800 0.368 0.000 0.967 488 D HN 0.460 nan 8.370 nan 0.000 0.464 489 L N 0.120 121.525 121.223 0.303 0.000 2.156 489 L HA -0.056 4.288 4.340 0.006 0.000 0.208 489 L C 2.429 179.436 176.870 0.229 0.000 1.095 489 L CA 0.554 55.583 54.840 0.316 0.000 0.770 489 L CB -0.217 41.984 42.059 0.236 0.000 0.914 489 L HN -0.049 nan 8.230 nan 0.000 0.439 490 R N 0.435 121.026 120.500 0.151 0.000 2.073 490 R HA -0.093 4.251 4.340 0.006 0.000 0.229 490 R C 2.177 178.492 176.300 0.024 0.000 1.120 490 R CA 1.979 58.130 56.100 0.085 0.000 0.967 490 R CB -0.916 29.425 30.300 0.067 0.000 0.862 490 R HN 0.114 nan 8.270 nan 0.000 0.436 491 T N 0.311 114.870 114.554 0.008 0.000 2.720 491 T HA -0.194 4.160 4.350 0.006 0.000 0.268 491 T C 1.340 175.914 174.700 -0.209 0.000 1.037 491 T CA 1.714 63.748 62.100 -0.110 0.000 1.144 491 T CB -0.582 68.218 68.868 -0.113 0.000 0.864 491 T HN 0.355 nan 8.240 nan 0.000 0.444 492 Y N 1.930 122.072 120.300 -0.264 0.000 2.145 492 Y HA -0.106 4.448 4.550 0.006 0.000 0.286 492 Y C 2.436 178.193 175.900 -0.238 0.000 1.145 492 Y CA 1.557 59.410 58.100 -0.411 0.000 1.148 492 Y CB -0.213 37.904 38.460 -0.572 0.000 0.981 492 Y HN 0.023 nan 8.280 nan 0.000 0.507 493 K N 0.311 120.632 120.400 -0.132 0.000 2.209 493 K HA -0.198 4.126 4.320 0.006 0.000 0.204 493 K C 2.204 178.688 176.600 -0.193 0.000 1.048 493 K CA 1.492 57.688 56.287 -0.151 0.000 0.940 493 K CB -0.100 32.407 32.500 0.012 0.000 0.729 493 K HN 0.318 nan 8.250 nan 0.000 0.451 494 K N -0.495 119.794 120.400 -0.185 0.000 2.276 494 K HA -0.030 4.294 4.320 0.006 0.000 0.198 494 K C 1.342 177.827 176.600 -0.192 0.000 1.052 494 K CA 1.483 57.678 56.287 -0.153 0.000 0.984 494 K CB 0.436 32.872 32.500 -0.106 0.000 0.836 494 K HN 0.213 nan 8.250 nan 0.000 0.490 495 T N -4.690 109.691 114.554 -0.288 0.000 3.004 495 T HA 0.255 4.609 4.350 0.006 0.000 0.266 495 T C 1.101 175.638 174.700 -0.272 0.000 0.986 495 T CA 0.517 62.465 62.100 -0.254 0.000 0.902 495 T CB 0.937 69.637 68.868 -0.280 0.000 1.118 495 T HN 0.275 nan 8.240 nan 0.000 0.522 496 G N 1.932 110.436 108.800 -0.494 0.000 2.176 496 G HA2 -0.161 3.802 3.960 0.006 0.000 0.253 496 G HA3 -0.161 3.802 3.960 0.006 0.000 0.253 496 G C -0.082 174.690 174.900 -0.213 0.000 0.979 496 G CA 0.512 45.296 45.100 -0.527 0.000 0.641 496 G HN 1.221 nan 8.290 nan 0.000 0.530 497 H N -3.375 115.593 119.070 -0.170 0.000 2.949 497 H HA 0.712 5.272 4.556 0.007 0.000 0.356 497 H C 0.041 175.297 175.328 -0.119 0.000 1.212 497 H CA -1.548 54.458 56.048 -0.070 0.000 1.136 497 H CB 0.587 30.345 29.762 -0.006 0.000 1.869 497 H HN 0.011 nan 8.280 nan 0.000 0.556 498 Y N -0.956 119.544 120.300 0.333 0.000 2.571 498 Y HA 0.163 4.717 4.550 0.006 0.000 0.275 498 Y C 0.290 176.344 175.900 0.256 0.000 1.179 498 Y CA -0.486 57.747 58.100 0.221 0.000 1.242 498 Y CB 0.633 39.171 38.460 0.131 0.000 1.126 498 Y HN 0.613 nan 8.280 nan 0.000 0.524 499 D N 1.070 121.808 120.400 0.564 0.000 2.453 499 D HA 0.233 4.877 4.640 0.006 0.000 0.223 499 D C 1.111 177.553 176.300 0.236 0.000 1.183 499 D CA 0.122 54.346 54.000 0.372 0.000 0.933 499 D CB 1.063 42.014 40.800 0.252 0.000 1.038 499 D HN 0.341 nan 8.370 nan 0.000 0.513 500 A N 4.445 127.306 122.820 0.068 0.000 2.070 500 A HA -0.176 4.148 4.320 0.006 0.000 0.220 500 A C 2.043 179.474 177.584 -0.256 0.000 1.159 500 A CA 0.869 52.795 52.037 -0.184 0.000 0.656 500 A CB -0.147 18.575 19.000 -0.464 0.000 0.800 500 A HN 0.547 nan 8.150 nan 0.000 0.453 501 R N -0.551 119.845 120.500 -0.174 0.000 2.193 501 R HA -0.071 4.273 4.340 0.006 0.000 0.229 501 R C 2.043 178.323 176.300 -0.033 0.000 1.110 501 R CA 0.971 57.010 56.100 -0.101 0.000 0.988 501 R CB -0.339 29.977 30.300 0.027 0.000 0.871 501 R HN 0.506 nan 8.270 nan 0.000 0.458 502 A N -0.570 122.266 122.820 0.027 0.000 2.169 502 A HA -0.026 4.298 4.320 0.006 0.000 0.212 502 A C 1.651 179.246 177.584 0.019 0.000 1.153 502 A CA 0.554 52.621 52.037 0.050 0.000 0.756 502 A CB 0.117 19.202 19.000 0.141 0.000 0.813 502 A HN 0.390 nan 8.150 nan 0.000 0.471 503 C N -1.520 117.767 119.300 -0.022 0.000 3.730 503 C HA 0.407 4.871 4.460 0.006 0.000 0.397 503 C C 0.806 175.762 174.990 -0.058 0.000 1.468 503 C CA -0.762 58.234 59.018 -0.038 0.000 1.931 503 C CB -1.048 26.662 27.740 -0.049 0.000 2.773 503 C HN 0.459 nan 8.230 nan 0.000 0.692 504 L N 2.694 123.858 121.223 -0.098 0.000 2.461 504 L HA 0.213 4.557 4.340 0.006 0.000 0.272 504 L C 0.826 177.658 176.870 -0.064 0.000 1.197 504 L CA 0.300 55.078 54.840 -0.103 0.000 0.836 504 L CB 0.570 42.519 42.059 -0.184 0.000 1.105 504 L HN 0.359 nan 8.230 nan 0.000 0.477 505 S N 1.551 117.222 115.700 -0.048 0.000 2.568 505 S HA 0.110 4.584 4.470 0.006 0.000 0.282 505 S C -1.900 172.678 174.600 -0.037 0.000 1.338 505 S CA -1.103 57.075 58.200 -0.037 0.000 1.045 505 S CB 0.803 63.982 63.200 -0.035 0.000 0.873 505 S HN 0.425 nan 8.310 nan 0.000 0.516 506 P HA -0.118 nan 4.420 nan 0.000 0.216 506 P C 1.589 178.877 177.300 -0.020 0.000 1.150 506 P CA 1.863 64.949 63.100 -0.023 0.000 0.843 506 P CB -0.168 31.520 31.700 -0.020 0.000 0.787 507 A N -0.438 122.365 122.820 -0.028 0.000 1.877 507 A HA -0.194 4.130 4.320 0.006 0.000 0.216 507 A C 2.220 179.793 177.584 -0.018 0.000 1.186 507 A CA 2.621 54.641 52.037 -0.030 0.000 0.620 507 A CB -1.952 17.020 19.000 -0.048 0.000 0.822 507 A HN 0.344 nan 8.150 nan 0.000 0.443 508 T N -2.777 111.766 114.554 -0.019 0.000 3.055 508 T HA -0.027 4.327 4.350 0.006 0.000 0.265 508 T C 1.623 176.342 174.700 0.032 0.000 1.111 508 T CA 1.133 63.234 62.100 0.001 0.000 1.118 508 T CB -0.055 68.809 68.868 -0.008 0.000 0.909 508 T HN 0.450 nan 8.240 nan 0.000 0.501 509 E N 1.998 122.204 120.200 0.009 0.000 2.106 509 E HA -0.132 4.222 4.350 0.006 0.000 0.192 509 E C 2.279 178.939 176.600 0.100 0.000 0.984 509 E CA 0.805 57.228 56.400 0.037 0.000 0.806 509 E CB -0.148 29.550 29.700 -0.004 0.000 0.750 509 E HN 0.574 nan 8.360 nan 0.000 0.458 510 R N 0.058 120.587 120.500 0.048 0.000 2.081 510 R HA -0.144 4.199 4.340 0.006 0.000 0.235 510 R C 2.553 178.874 176.300 0.036 0.000 1.131 510 R CA 1.237 57.356 56.100 0.032 0.000 0.960 510 R CB -0.449 29.854 30.300 0.005 0.000 0.856 510 R HN 0.147 nan 8.270 nan 0.000 0.436 511 L N 0.233 121.480 121.223 0.041 0.000 2.005 511 L HA -0.197 4.147 4.340 0.006 0.000 0.207 511 L C 2.181 179.076 176.870 0.041 0.000 1.072 511 L CA 1.679 56.534 54.840 0.026 0.000 0.744 511 L CB -0.938 41.135 42.059 0.022 0.000 0.895 511 L HN 0.119 nan 8.230 nan 0.000 0.433 512 Y N -0.026 120.245 120.300 -0.048 0.000 2.069 512 Y HA -0.337 4.217 4.550 0.006 0.000 0.278 512 Y C 2.583 178.441 175.900 -0.070 0.000 1.175 512 Y CA 2.393 60.457 58.100 -0.059 0.000 1.134 512 Y CB -0.600 37.840 38.460 -0.033 0.000 0.965 512 Y HN 0.273 nan 8.280 nan 0.000 0.498 513 S N 0.283 116.021 115.700 0.064 0.000 2.402 513 S HA -0.128 4.346 4.470 0.006 0.000 0.229 513 S C 2.225 176.776 174.600 -0.082 0.000 1.021 513 S CA 0.811 58.984 58.200 -0.045 0.000 0.974 513 S CB -0.727 62.518 63.200 0.075 0.000 0.800 513 S HN 0.669 nan 8.310 nan 0.000 0.484 514 A N 1.226 124.012 122.820 -0.057 0.000 1.902 514 A HA -0.057 4.267 4.320 0.006 0.000 0.217 514 A C 2.319 179.864 177.584 -0.066 0.000 1.181 514 A CA 1.524 53.531 52.037 -0.050 0.000 0.623 514 A CB -0.908 18.065 19.000 -0.045 0.000 0.818 514 A HN 0.342 nan 8.150 nan 0.000 0.443 515 V N 0.241 120.069 119.914 -0.145 0.000 2.295 515 V HA -0.238 3.885 4.120 0.006 0.000 0.246 515 V C 2.718 178.628 176.094 -0.308 0.000 1.049 515 V CA 2.035 64.204 62.300 -0.220 0.000 1.024 515 V CB -0.804 30.854 31.823 -0.276 0.000 0.648 515 V HN 0.453 nan 8.190 nan 0.000 0.447 516 R N -0.369 119.896 120.500 -0.393 0.000 2.105 516 R HA -0.193 4.151 4.340 0.006 0.000 0.239 516 R C 2.204 178.369 176.300 -0.225 0.000 1.135 516 R CA 1.988 57.847 56.100 -0.401 0.000 0.967 516 R CB -1.055 28.975 30.300 -0.451 0.000 0.861 516 R HN 0.763 nan 8.270 nan 0.000 0.442 517 H N 0.496 119.441 119.070 -0.208 0.000 2.326 517 H HA -0.027 4.533 4.556 0.006 0.000 0.301 517 H C 1.925 177.171 175.328 -0.136 0.000 1.081 517 H CA 1.823 57.788 56.048 -0.139 0.000 1.334 517 H CB -0.001 29.700 29.762 -0.102 0.000 1.385 517 H HN -0.109 nan 8.280 nan 0.000 0.504 518 V N 0.744 120.592 119.914 -0.111 0.000 2.343 518 V HA -0.251 3.873 4.120 0.006 0.000 0.247 518 V C 2.644 178.604 176.094 -0.223 0.000 1.051 518 V CA 1.691 63.907 62.300 -0.141 0.000 1.036 518 V CB -0.588 31.193 31.823 -0.071 0.000 0.654 518 V HN 0.646 nan 8.190 nan 0.000 0.451 519 V N -1.452 118.287 119.914 -0.291 0.000 3.041 519 V HA 0.393 4.517 4.120 0.006 0.000 0.260 519 V C 1.602 177.497 176.094 -0.331 0.000 1.105 519 V CA 0.988 63.038 62.300 -0.417 0.000 1.125 519 V CB -0.740 30.669 31.823 -0.690 0.000 0.730 519 V HN 0.835 nan 8.190 nan 0.000 0.479 520 G N -0.281 108.354 108.800 -0.275 0.000 2.149 520 G HA2 -0.229 3.735 3.960 0.006 0.000 0.235 520 G HA3 -0.229 3.735 3.960 0.006 0.000 0.235 520 G C 0.032 174.857 174.900 -0.125 0.000 1.018 520 G CA 0.394 45.371 45.100 -0.205 0.000 0.728 520 G HN 0.657 nan 8.290 nan 0.000 0.508 521 Q N 0.524 120.248 119.800 -0.126 0.000 2.456 521 Q HA 0.293 4.637 4.340 0.006 0.000 0.252 521 Q C 0.153 176.115 176.000 -0.065 0.000 1.042 521 Q CA -0.357 55.423 55.803 -0.038 0.000 0.766 521 Q CB 0.538 29.331 28.738 0.091 0.000 1.196 521 Q HN 0.522 nan 8.270 nan 0.000 0.504 522 K N 4.535 124.910 120.400 -0.043 0.000 2.416 522 K HA 0.184 4.508 4.320 0.006 0.000 0.283 522 K C -2.079 174.519 176.600 -0.002 0.000 1.037 522 K CA -1.226 55.044 56.287 -0.029 0.000 0.995 522 K CB 0.371 32.864 32.500 -0.013 0.000 0.938 522 K HN 0.370 nan 8.250 nan 0.000 0.475 523 P HA -0.012 nan 4.420 nan 0.000 0.266 523 P C -0.722 176.633 177.300 0.092 0.000 1.195 523 P CA 0.047 63.204 63.100 0.096 0.000 0.768 523 P CB 0.849 32.673 31.700 0.206 0.000 0.838 524 T N 0.683 115.300 114.554 0.105 0.000 2.894 524 T HA 0.203 4.556 4.350 0.006 0.000 0.309 524 T C 1.251 176.036 174.700 0.142 0.000 1.208 524 T CA -0.309 61.837 62.100 0.076 0.000 1.016 524 T CB 1.375 70.251 68.868 0.013 0.000 1.192 524 T HN 0.366 nan 8.240 nan 0.000 0.491 525 S N 0.586 116.354 115.700 0.113 0.000 2.453 525 S HA -0.091 4.382 4.470 0.006 0.000 0.231 525 S C 1.030 175.778 174.600 0.246 0.000 1.005 525 S CA 0.944 59.256 58.200 0.188 0.000 0.949 525 S CB -0.183 63.008 63.200 -0.015 0.000 0.774 525 S HN 0.696 nan 8.310 nan 0.000 0.510 526 D N 1.193 121.663 120.400 0.116 0.000 2.194 526 D HA 0.081 4.725 4.640 0.006 0.000 0.204 526 D C 0.590 176.833 176.300 -0.096 0.000 0.964 526 D CA 0.773 54.798 54.000 0.041 0.000 0.846 526 D CB 0.187 40.948 40.800 -0.064 0.000 0.962 526 D HN 0.299 nan 8.370 nan 0.000 0.490 527 R N 0.336 120.727 120.500 -0.182 0.000 2.698 527 R HA 0.390 4.733 4.340 0.006 0.000 0.275 527 R C -2.624 173.458 176.300 -0.363 0.000 1.001 527 R CA -1.640 54.111 56.100 -0.583 0.000 0.896 527 R CB 2.428 32.340 30.300 -0.648 0.000 1.218 527 R HN -0.026 nan 8.270 nan 0.000 0.462 528 P HA 0.077 nan 4.420 nan 0.000 0.281 528 P C 0.436 177.753 177.300 0.028 0.000 1.281 528 P CA -0.470 62.537 63.100 -0.155 0.000 0.811 528 P CB 0.739 32.285 31.700 -0.256 0.000 1.154 529 Y N 1.248 121.543 120.300 -0.008 0.000 2.062 529 Y HA -0.166 4.388 4.550 0.006 0.000 0.276 529 Y C 0.751 176.653 175.900 0.002 0.000 1.189 529 Y CA 1.606 59.696 58.100 -0.017 0.000 1.130 529 Y CB -0.449 37.999 38.460 -0.019 0.000 0.959 529 Y HN 0.086 nan 8.280 nan 0.000 0.499 530 I N 0.315 120.771 120.570 -0.189 0.000 2.382 530 I HA -0.034 4.140 4.170 0.006 0.000 0.286 530 I C 0.677 176.773 176.117 -0.034 0.000 1.002 530 I CA -0.857 60.284 61.300 -0.265 0.000 1.135 530 I CB 0.352 38.099 38.000 -0.422 0.000 1.288 530 I HN 0.540 nan 8.210 nan 0.000 0.448 531 W N 6.370 127.529 121.300 -0.236 0.000 3.008 531 W HA 0.160 4.824 4.660 0.006 0.000 0.273 531 W C 0.042 176.457 176.519 -0.174 0.000 1.012 531 W CA 0.270 57.485 57.345 -0.216 0.000 1.885 531 W CB 0.642 29.989 29.460 -0.188 0.000 1.150 531 W HN 0.359 nan 8.180 nan 0.000 0.564 532 N N 1.618 120.273 118.700 -0.075 0.000 2.370 532 N HA 0.061 4.805 4.740 0.006 0.000 0.303 532 N C 0.125 175.552 175.510 -0.139 0.000 1.103 532 N CA -0.178 52.755 53.050 -0.194 0.000 0.848 532 N CB 1.588 39.999 38.487 -0.126 0.000 1.235 532 N HN 0.001 nan 8.380 nan 0.000 0.496 533 D N 0.280 120.587 120.400 -0.155 0.000 2.178 533 D HA -0.148 4.496 4.640 0.006 0.000 0.201 533 D C 1.095 177.327 176.300 -0.113 0.000 0.980 533 D CA 1.311 55.229 54.000 -0.138 0.000 0.842 533 D CB -0.033 40.692 40.800 -0.125 0.000 0.948 533 D HN 0.598 nan 8.370 nan 0.000 0.472 534 N N 0.573 119.219 118.700 -0.091 0.000 2.370 534 N HA -0.068 4.676 4.740 0.006 0.000 0.198 534 N C 0.718 176.193 175.510 -0.059 0.000 1.156 534 N CA 0.196 53.203 53.050 -0.071 0.000 0.839 534 N CB -0.183 38.270 38.487 -0.056 0.000 0.989 534 N HN 0.210 nan 8.380 nan 0.000 0.468 535 E N -0.425 119.738 120.200 -0.062 0.000 2.472 535 E HA 0.035 4.388 4.350 0.006 0.000 0.196 535 E C 0.035 176.599 176.600 -0.061 0.000 1.033 535 E CA 0.165 56.542 56.400 -0.039 0.000 0.886 535 E CB 0.206 29.906 29.700 -0.000 0.000 0.944 535 E HN 0.528 nan 8.360 nan 0.000 0.492 536 Q N -0.615 119.115 119.800 -0.117 0.000 2.472 536 Q HA 0.374 4.718 4.340 0.006 0.000 0.281 536 Q C -0.658 175.203 176.000 -0.231 0.000 0.997 536 Q CA -0.954 54.740 55.803 -0.183 0.000 0.828 536 Q CB 0.882 29.451 28.738 -0.282 0.000 1.443 536 Q HN 0.024 nan 8.270 nan 0.000 0.390 537 G N 2.020 110.672 108.800 -0.247 0.000 2.475 537 G HA2 0.435 4.399 3.960 0.006 0.000 0.322 537 G HA3 0.435 4.399 3.960 0.006 0.000 0.322 537 G C 0.602 175.317 174.900 -0.310 0.000 1.044 537 G CA -0.577 44.402 45.100 -0.202 0.000 1.047 537 G HN 0.585 nan 8.290 nan 0.000 0.436 538 L N 1.820 122.872 121.223 -0.285 0.000 2.187 538 L HA -0.122 4.222 4.340 0.006 0.000 0.213 538 L C 2.568 179.371 176.870 -0.112 0.000 1.100 538 L CA 1.291 55.973 54.840 -0.263 0.000 0.765 538 L CB -0.146 41.810 42.059 -0.172 0.000 0.904 538 L HN 0.599 nan 8.230 nan 0.000 0.437 539 D N -0.392 119.961 120.400 -0.077 0.000 2.144 539 D HA -0.231 4.413 4.640 0.006 0.000 0.199 539 D C 1.750 178.056 176.300 0.010 0.000 0.984 539 D CA 1.135 55.123 54.000 -0.019 0.000 0.834 539 D CB -0.399 40.391 40.800 -0.016 0.000 0.955 539 D HN 0.300 nan 8.370 nan 0.000 0.465 540 E N 0.164 120.363 120.200 -0.003 0.000 2.110 540 E HA -0.171 4.183 4.350 0.006 0.000 0.193 540 E C 2.190 178.894 176.600 0.172 0.000 0.988 540 E CA 0.863 57.302 56.400 0.065 0.000 0.804 540 E CB -0.399 29.341 29.700 0.066 0.000 0.745 540 E HN 0.673 nan 8.360 nan 0.000 0.458 541 H N 0.179 119.256 119.070 0.012 0.000 2.357 541 H HA 0.004 4.564 4.556 0.006 0.000 0.301 541 H C 2.399 177.738 175.328 0.020 0.000 1.082 541 H CA 0.625 56.692 56.048 0.032 0.000 1.342 541 H CB 0.110 29.926 29.762 0.089 0.000 1.389 541 H HN 0.076 nan 8.280 nan 0.000 0.511 542 I N 0.965 121.624 120.570 0.148 0.000 2.163 542 I HA -0.286 3.888 4.170 0.006 0.000 0.243 542 I C 2.867 179.015 176.117 0.052 0.000 1.085 542 I CA 0.972 62.318 61.300 0.075 0.000 1.347 542 I CB -0.315 37.716 38.000 0.051 0.000 1.044 542 I HN 0.269 nan 8.210 nan 0.000 0.408 543 A N 0.815 123.668 122.820 0.055 0.000 1.902 543 A HA -0.213 4.111 4.320 0.006 0.000 0.217 543 A C 2.398 180.000 177.584 0.029 0.000 1.181 543 A CA 1.610 53.670 52.037 0.038 0.000 0.623 543 A CB -0.566 18.455 19.000 0.036 0.000 0.818 543 A HN 0.330 nan 8.150 nan 0.000 0.443 544 R N -0.683 119.838 120.500 0.035 0.000 2.075 544 R HA 0.023 4.367 4.340 0.006 0.000 0.232 544 R C 2.026 178.321 176.300 -0.009 0.000 1.126 544 R CA 1.488 57.593 56.100 0.007 0.000 0.963 544 R CB -0.443 29.852 30.300 -0.009 0.000 0.858 544 R HN 0.563 nan 8.270 nan 0.000 0.435 545 I N 0.425 120.988 120.570 -0.011 0.000 2.179 545 I HA -0.276 3.898 4.170 0.006 0.000 0.242 545 I C 2.129 178.235 176.117 -0.020 0.000 1.088 545 I CA 1.269 62.552 61.300 -0.029 0.000 1.357 545 I CB -0.232 37.747 38.000 -0.035 0.000 1.051 545 I HN 0.100 nan 8.210 nan 0.000 0.409 546 S N 0.911 116.607 115.700 -0.007 0.000 2.370 546 S HA -0.214 4.260 4.470 0.006 0.000 0.226 546 S C 2.245 176.847 174.600 0.003 0.000 1.033 546 S CA 1.441 59.639 58.200 -0.004 0.000 1.011 546 S CB -0.463 62.743 63.200 0.011 0.000 0.852 546 S HN 0.561 nan 8.310 nan 0.000 0.457 547 A N 1.290 124.115 122.820 0.007 0.000 1.930 547 A HA -0.161 4.163 4.320 0.006 0.000 0.217 547 A C 1.871 179.461 177.584 0.011 0.000 1.175 547 A CA 1.870 53.914 52.037 0.012 0.000 0.627 547 A CB -0.744 18.263 19.000 0.011 0.000 0.815 547 A HN 0.545 nan 8.150 nan 0.000 0.443 548 D N -0.568 119.834 120.400 0.004 0.000 2.183 548 D HA -0.063 4.581 4.640 0.006 0.000 0.203 548 D C 1.741 178.044 176.300 0.006 0.000 0.969 548 D CA 1.009 55.013 54.000 0.006 0.000 0.842 548 D CB -0.123 40.677 40.800 -0.000 0.000 0.957 548 D HN 0.493 nan 8.370 nan 0.000 0.484 549 I N 0.485 121.053 120.570 -0.004 0.000 2.202 549 I HA -0.185 3.989 4.170 0.006 0.000 0.242 549 I C 2.490 178.618 176.117 0.017 0.000 1.091 549 I CA 0.971 62.267 61.300 -0.007 0.000 1.368 549 I CB -0.376 37.607 38.000 -0.028 0.000 1.058 549 I HN 0.057 nan 8.210 nan 0.000 0.410 550 A N 0.698 123.532 122.820 0.024 0.000 1.978 550 A HA -0.134 4.190 4.320 0.006 0.000 0.220 550 A C 2.310 179.928 177.584 0.057 0.000 1.170 550 A CA 1.913 53.976 52.037 0.044 0.000 0.636 550 A CB -0.631 18.391 19.000 0.036 0.000 0.810 550 A HN 0.463 nan 8.150 nan 0.000 0.448 551 A N -1.782 121.064 122.820 0.043 0.000 2.275 551 A HA 0.436 4.760 4.320 0.006 0.000 0.212 551 A C 1.629 179.246 177.584 0.056 0.000 1.201 551 A CA 1.040 53.105 52.037 0.046 0.000 0.843 551 A CB -0.908 18.112 19.000 0.032 0.000 0.873 551 A HN 1.904 nan 8.150 nan 0.000 0.492 552 G N -0.779 108.057 108.800 0.058 0.000 2.246 552 G HA2 -0.036 3.928 3.960 0.006 0.000 0.273 552 G HA3 -0.036 3.928 3.960 0.006 0.000 0.273 552 G C 0.739 175.660 174.900 0.035 0.000 1.055 552 G CA 0.565 45.701 45.100 0.059 0.000 0.851 552 G HN 1.189 nan 8.290 nan 0.000 0.500 553 G N -0.990 107.823 108.800 0.022 0.000 2.468 553 G HA2 0.518 4.482 3.960 0.006 0.000 0.264 553 G HA3 0.518 4.482 3.960 0.006 0.000 0.264 553 G C 1.651 176.550 174.900 -0.001 0.000 1.460 553 G CA 1.330 46.438 45.100 0.014 0.000 1.060 553 G HN 1.358 nan 8.290 nan 0.000 0.543 554 V N -1.517 118.392 119.914 -0.009 0.000 2.490 554 V HA -0.127 3.996 4.120 0.006 0.000 0.250 554 V C 2.592 178.668 176.094 -0.030 0.000 1.061 554 V CA 1.714 63.993 62.300 -0.035 0.000 1.064 554 V CB -0.805 30.973 31.823 -0.075 0.000 0.670 554 V HN 0.544 nan 8.190 nan 0.000 0.461 555 I N 0.073 120.629 120.570 -0.023 0.000 2.315 555 I HA -0.144 4.029 4.170 0.006 0.000 0.248 555 I C 2.504 178.605 176.117 -0.026 0.000 1.117 555 I CA 1.424 62.706 61.300 -0.030 0.000 1.404 555 I CB -0.240 37.738 38.000 -0.037 0.000 1.071 555 I HN 0.223 nan 8.210 nan 0.000 0.419 556 V N 0.372 120.274 119.914 -0.020 0.000 2.379 556 V HA -0.246 3.878 4.120 0.006 0.000 0.245 556 V C 2.335 178.421 176.094 -0.014 0.000 1.044 556 V CA 1.589 63.878 62.300 -0.019 0.000 1.036 556 V CB -0.701 31.114 31.823 -0.013 0.000 0.664 556 V HN 0.459 nan 8.190 nan 0.000 0.453 557 Q N 0.259 120.052 119.800 -0.011 0.000 2.170 557 Q HA -0.155 4.188 4.340 0.006 0.000 0.203 557 Q C 2.360 178.352 176.000 -0.013 0.000 0.976 557 Q CA 1.613 57.410 55.803 -0.009 0.000 0.858 557 Q CB -0.438 28.292 28.738 -0.014 0.000 0.907 557 Q HN 0.663 nan 8.270 nan 0.000 0.433 558 A N 0.889 123.699 122.820 -0.018 0.000 2.070 558 A HA -0.098 4.225 4.320 0.006 0.000 0.220 558 A C 2.002 179.579 177.584 -0.011 0.000 1.159 558 A CA 1.533 53.560 52.037 -0.016 0.000 0.656 558 A CB -0.249 18.741 19.000 -0.018 0.000 0.800 558 A HN 0.314 nan 8.150 nan 0.000 0.453 559 V N -3.548 116.361 119.914 -0.009 0.000 3.319 559 V HA 0.159 4.283 4.120 0.006 0.000 0.317 559 V C 1.519 177.617 176.094 0.006 0.000 1.411 559 V CA 0.657 62.955 62.300 -0.002 0.000 1.112 559 V CB -0.487 31.337 31.823 0.001 0.000 1.031 559 V HN 0.538 nan 8.190 nan 0.000 0.448 560 Q N 1.066 120.867 119.800 0.003 0.000 2.268 560 Q HA -0.280 4.064 4.340 0.006 0.000 0.210 560 Q C 1.463 177.477 176.000 0.022 0.000 0.988 560 Q CA 2.322 58.131 55.803 0.010 0.000 0.883 560 Q CB 0.009 28.751 28.738 0.008 0.000 0.911 560 Q HN 0.734 nan 8.270 nan 0.000 0.430 561 D N -0.392 120.018 120.400 0.016 0.000 2.323 561 D HA -0.003 4.641 4.640 0.006 0.000 0.209 561 D C 1.403 177.727 176.300 0.040 0.000 0.973 561 D CA 0.539 54.551 54.000 0.020 0.000 0.874 561 D CB 0.190 40.988 40.800 -0.003 0.000 0.930 561 D HN 0.407 nan 8.370 nan 0.000 0.521 562 I N 0.637 121.238 120.570 0.052 0.000 3.578 562 I HA 0.001 4.174 4.170 0.006 0.000 0.295 562 I C 1.147 177.417 176.117 0.255 0.000 1.280 562 I CA 0.109 61.474 61.300 0.108 0.000 1.347 562 I CB 0.169 38.211 38.000 0.069 0.000 1.051 562 I HN -0.170 nan 8.210 nan 0.000 0.460 563 L N 0.000 121.314 121.223 0.152 0.000 2.949 563 L HA 0.000 4.344 4.340 0.006 0.000 0.249 563 L CA 0.000 54.911 54.840 0.118 0.000 0.813 563 L CB 0.000 42.082 42.059 0.039 0.000 0.961 563 L HN 0.000 nan 8.230 nan 0.000 0.502