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 1oiu_1_A DATA FIRST_RESID -2 DATA SEQUENCE PGSMENFQKV EKIGEGTYGV VYKARNKLTG EVVALKKIRL XXXTEGVPST DATA SEQUENCE AIREISLLKE LNHPNIVKLL DVIHTENKLY LVFEFLHQDL KKFMDASALT DATA SEQUENCE GIPLPLIKSY LFQLLQGLAF CHSHRVLHRD LKPQNLLINT EGAIKLADFG DATA SEQUENCE LARAFGVPVR TYXHEVVTLW YRAPEILLGC KYYSTAVDIW SLGCIFAEMV DATA SEQUENCE TRRALFPGDS EIDQLFRIFR TLGTPDEVVW PGVTSMPDYK PSFPKWARQD DATA SEQUENCE FSKVVPPLDE DGRSLLSQML HYDPNKRISA KAALAHPFFQ DVTKPVPHLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.316 177.300 0.026 0.000 1.155 -2 P CA 0.000 63.112 63.100 0.020 0.000 0.800 -2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 -1 G N 0.528 109.364 108.800 0.060 0.000 2.557 -1 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 -1 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 -1 G C -0.508 174.438 174.900 0.077 0.000 1.237 -1 G CA -0.079 45.074 45.100 0.088 0.000 0.978 -1 G HN 0.127 nan 8.290 nan 0.000 0.498 0 S N -0.737 115.005 115.700 0.070 0.000 2.579 0 S HA 0.315 4.785 4.470 -0.000 0.000 0.272 0 S C 0.727 175.380 174.600 0.087 0.000 1.141 0 S CA -0.794 57.438 58.200 0.052 0.000 0.843 0 S CB 1.917 65.113 63.200 -0.007 0.000 1.122 0 S HN 0.311 nan 8.310 nan 0.000 0.468 1 M N 1.597 121.225 119.600 0.046 0.000 2.374 1 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 1 M C 1.995 178.299 176.300 0.006 0.000 1.067 1 M CA 1.102 56.414 55.300 0.019 0.000 1.103 1 M CB -1.385 31.121 32.600 -0.157 0.000 1.402 1 M HN 0.952 nan 8.290 nan 0.000 0.444 2 E N 0.715 120.892 120.200 -0.039 0.000 2.097 2 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 2 E C 0.943 177.467 176.600 -0.127 0.000 1.000 2 E CA 1.212 57.570 56.400 -0.070 0.000 0.804 2 E CB 0.044 29.705 29.700 -0.065 0.000 0.740 2 E HN 0.499 nan 8.360 nan 0.000 0.454 3 N N -0.282 118.271 118.700 -0.245 0.000 2.398 3 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 3 N C -0.680 174.505 175.510 -0.541 0.000 1.122 3 N CA 0.360 53.174 53.050 -0.393 0.000 0.866 3 N CB 0.094 38.289 38.487 -0.486 0.000 0.970 3 N HN 0.021 nan 8.380 nan 0.000 0.462 4 F N 0.863 120.754 119.950 -0.098 0.000 2.420 4 F HA 0.315 4.842 4.527 -0.000 0.000 0.342 4 F C 0.659 176.397 175.800 -0.105 0.000 1.113 4 F CA -1.086 56.851 58.000 -0.106 0.000 1.059 4 F CB 1.328 40.245 39.000 -0.138 0.000 1.128 4 F HN -0.227 nan 8.300 nan 0.000 0.475 5 Q N 3.642 123.500 119.800 0.096 0.000 2.347 5 Q HA 0.317 4.657 4.340 -0.000 0.000 0.262 5 Q C -0.922 175.092 176.000 0.024 0.000 0.980 5 Q CA -0.620 55.200 55.803 0.028 0.000 0.867 5 Q CB 1.099 29.836 28.738 -0.001 0.000 1.242 5 Q HN 0.501 nan 8.270 nan 0.000 0.453 6 K N 2.439 122.833 120.400 -0.010 0.000 2.350 6 K HA 0.152 4.472 4.320 -0.000 0.000 0.279 6 K C 0.044 176.648 176.600 0.007 0.000 1.027 6 K CA -0.105 56.170 56.287 -0.020 0.000 0.969 6 K CB 0.894 33.340 32.500 -0.090 0.000 0.954 6 K HN 0.566 nan 8.250 nan 0.000 0.474 7 V N 2.274 122.204 119.914 0.026 0.000 2.721 7 V HA 0.031 4.151 4.120 -0.000 0.000 0.236 7 V C 0.112 176.240 176.094 0.057 0.000 1.116 7 V CA 0.766 63.075 62.300 0.015 0.000 1.148 7 V CB 0.031 31.830 31.823 -0.040 0.000 0.886 7 V HN 0.958 nan 8.190 nan 0.000 0.490 8 E N -0.187 120.076 120.200 0.106 0.000 2.396 8 E HA 0.252 4.602 4.350 -0.000 0.000 0.280 8 E C -1.240 175.458 176.600 0.163 0.000 1.065 8 E CA -0.820 55.658 56.400 0.130 0.000 0.831 8 E CB 1.705 31.446 29.700 0.069 0.000 1.272 8 E HN 0.065 nan 8.360 nan 0.000 0.443 9 K N 2.078 122.525 120.400 0.077 0.000 2.350 9 K HA 0.186 4.506 4.320 -0.000 0.000 0.279 9 K C 0.330 176.856 176.600 -0.123 0.000 1.027 9 K CA -0.015 56.145 56.287 -0.212 0.000 0.969 9 K CB 0.547 32.893 32.500 -0.256 0.000 0.954 9 K HN 0.555 nan 8.250 nan 0.000 0.474 10 I N 1.817 122.289 120.570 -0.163 0.000 2.685 10 I HA 0.172 4.342 4.170 -0.000 0.000 0.251 10 I C 1.141 177.191 176.117 -0.111 0.000 1.102 10 I CA 0.475 61.730 61.300 -0.075 0.000 1.442 10 I CB 0.394 38.382 38.000 -0.021 0.000 1.194 10 I HN 0.838 nan 8.210 nan 0.000 0.448 11 G N 0.172 108.872 108.800 -0.168 0.000 2.320 11 G HA2 0.302 4.262 3.960 -0.000 0.000 0.296 11 G HA3 0.302 4.262 3.960 -0.000 0.000 0.296 11 G C -1.741 173.062 174.900 -0.163 0.000 1.306 11 G CA -0.638 44.374 45.100 -0.146 0.000 0.836 11 G HN 0.018 nan 8.290 nan 0.000 0.517 12 E N -0.472 119.653 120.200 -0.126 0.000 2.191 12 E HA 0.548 4.898 4.350 -0.000 0.000 0.263 12 E C 0.478 177.016 176.600 -0.104 0.000 0.881 12 E CA -0.459 55.872 56.400 -0.116 0.000 0.757 12 E CB 2.000 31.650 29.700 -0.084 0.000 1.147 12 E HN 0.702 nan 8.360 nan 0.000 0.414 13 G N 1.042 109.768 108.800 -0.124 0.000 2.773 13 G HA2 0.012 3.972 3.960 -0.000 0.000 0.186 13 G HA3 0.012 3.972 3.960 -0.000 0.000 0.186 13 G C 0.901 175.769 174.900 -0.053 0.000 1.411 13 G CA -0.061 44.977 45.100 -0.103 0.000 1.054 13 G HN 0.459 nan 8.290 nan 0.000 0.579 14 T N -0.254 114.294 114.554 -0.010 0.000 2.699 14 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 14 T C 0.379 175.190 174.700 0.184 0.000 1.036 14 T CA 2.387 64.540 62.100 0.089 0.000 1.147 14 T CB -0.508 68.451 68.868 0.153 0.000 0.862 14 T HN 0.574 nan 8.240 nan 0.000 0.446 15 Y N -1.938 118.354 120.300 -0.012 0.000 2.670 15 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 15 Y C 0.201 176.103 175.900 0.002 0.000 1.185 15 Y CA -1.410 56.688 58.100 -0.004 0.000 1.053 15 Y CB 0.724 39.186 38.460 0.004 0.000 1.298 15 Y HN 0.313 nan 8.280 nan 0.000 0.459 16 G N 0.157 108.937 108.800 -0.034 0.000 2.749 16 G HA2 0.079 4.039 3.960 -0.000 0.000 0.242 16 G HA3 0.079 4.039 3.960 -0.000 0.000 0.242 16 G C -1.563 173.269 174.900 -0.113 0.000 1.364 16 G CA -0.242 44.796 45.100 -0.104 0.000 0.888 16 G HN 1.383 nan 8.290 nan 0.000 0.566 17 V N -0.883 118.988 119.914 -0.071 0.000 2.789 17 V HA 0.651 4.770 4.120 -0.000 0.000 0.311 17 V C 0.323 176.367 176.094 -0.085 0.000 1.073 17 V CA -0.797 61.443 62.300 -0.099 0.000 0.921 17 V CB 1.886 33.664 31.823 -0.075 0.000 1.009 17 V HN 1.020 nan 8.190 nan 0.000 0.426 18 V N 3.871 123.668 119.914 -0.194 0.000 2.398 18 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 18 V C -1.073 174.876 176.094 -0.241 0.000 1.026 18 V CA -0.583 61.652 62.300 -0.107 0.000 0.868 18 V CB 1.265 33.024 31.823 -0.106 0.000 0.982 18 V HN 0.753 nan 8.190 nan 0.000 0.443 19 Y N 2.395 122.722 120.300 0.045 0.000 2.429 19 Y HA 0.464 5.014 4.550 -0.000 0.000 0.342 19 Y C 0.342 176.270 175.900 0.047 0.000 1.004 19 Y CA -0.895 57.231 58.100 0.043 0.000 1.075 19 Y CB 1.679 40.162 38.460 0.038 0.000 1.214 19 Y HN 0.490 nan 8.280 nan 0.000 0.455 20 K N 2.169 122.675 120.400 0.176 0.000 2.322 20 K HA 0.711 5.031 4.320 -0.000 0.000 0.283 20 K C -0.913 175.682 176.600 -0.009 0.000 1.042 20 K CA -0.026 56.276 56.287 0.025 0.000 0.958 20 K CB 0.329 32.767 32.500 -0.103 0.000 0.984 20 K HN 0.839 nan 8.250 nan 0.000 0.473 21 A N 4.021 126.799 122.820 -0.070 0.000 2.569 21 A HA 0.659 4.979 4.320 -0.000 0.000 0.290 21 A C -1.521 176.058 177.584 -0.008 0.000 1.136 21 A CA -1.121 50.902 52.037 -0.024 0.000 0.710 21 A CB 1.267 20.263 19.000 -0.008 0.000 1.303 21 A HN 0.903 nan 8.150 nan 0.000 0.413 22 R N 1.066 121.612 120.500 0.077 0.000 2.575 22 R HA 0.494 4.833 4.340 -0.000 0.000 0.293 22 R C -1.040 175.347 176.300 0.145 0.000 0.983 22 R CA -0.796 55.351 56.100 0.078 0.000 0.887 22 R CB 1.312 31.607 30.300 -0.008 0.000 1.184 22 R HN 0.562 nan 8.270 nan 0.000 0.445 23 N N 2.744 121.519 118.700 0.125 0.000 2.431 23 N HA -0.006 4.734 4.740 -0.000 0.000 0.265 23 N C -0.078 175.354 175.510 -0.130 0.000 1.184 23 N CA 0.165 53.135 53.050 -0.134 0.000 0.943 23 N CB 1.105 39.535 38.487 -0.096 0.000 1.080 23 N HN 0.683 nan 8.380 nan 0.000 0.477 24 K N 3.155 123.446 120.400 -0.182 0.000 2.211 24 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 24 K C 1.450 177.986 176.600 -0.107 0.000 1.050 24 K CA 0.971 57.187 56.287 -0.119 0.000 0.945 24 K CB 0.323 32.750 32.500 -0.121 0.000 0.732 24 K HN 0.513 nan 8.250 nan 0.000 0.451 25 L N -0.142 120.998 121.223 -0.137 0.000 2.221 25 L HA -0.039 4.301 4.340 -0.000 0.000 0.202 25 L C 2.331 179.156 176.870 -0.076 0.000 1.074 25 L CA 1.110 55.887 54.840 -0.105 0.000 0.795 25 L CB -0.154 41.831 42.059 -0.123 0.000 0.960 25 L HN 0.265 nan 8.230 nan 0.000 0.458 26 T N -4.580 109.929 114.554 -0.076 0.000 3.037 26 T HA 0.226 4.576 4.350 -0.000 0.000 0.251 26 T C 1.522 176.206 174.700 -0.025 0.000 1.079 26 T CA 0.572 62.647 62.100 -0.042 0.000 1.067 26 T CB 0.745 69.594 68.868 -0.031 0.000 0.948 26 T HN 0.398 nan 8.240 nan 0.000 0.496 27 G N 1.551 110.332 108.800 -0.030 0.000 2.205 27 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 27 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 27 G C -0.089 174.814 174.900 0.004 0.000 0.980 27 G CA 0.274 45.365 45.100 -0.015 0.000 0.632 27 G HN 0.870 nan 8.290 nan 0.000 0.533 28 E N 0.759 120.970 120.200 0.019 0.000 2.480 28 E HA 0.313 4.663 4.350 -0.000 0.000 0.258 28 E C 0.408 177.041 176.600 0.055 0.000 0.984 28 E CA -0.225 56.204 56.400 0.048 0.000 0.930 28 E CB 0.474 30.216 29.700 0.070 0.000 0.936 28 E HN 0.187 nan 8.360 nan 0.000 0.466 29 V N 5.979 125.909 119.914 0.026 0.000 2.498 29 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 29 V C 0.349 176.458 176.094 0.025 0.000 1.048 29 V CA -0.281 61.987 62.300 -0.053 0.000 0.967 29 V CB 0.926 32.629 31.823 -0.200 0.000 0.988 29 V HN 0.557 nan 8.190 nan 0.000 0.473 30 V N 2.163 122.085 119.914 0.014 0.000 3.074 30 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 30 V C -0.093 176.082 176.094 0.135 0.000 1.117 30 V CA -1.059 61.303 62.300 0.103 0.000 1.014 30 V CB 1.978 33.826 31.823 0.040 0.000 1.057 30 V HN 0.990 nan 8.190 nan 0.000 0.438 31 A N 2.770 125.735 122.820 0.241 0.000 2.276 31 A HA 0.838 5.158 4.320 -0.000 0.000 0.316 31 A C -0.604 177.104 177.584 0.206 0.000 1.229 31 A CA -0.631 51.555 52.037 0.249 0.000 0.851 31 A CB 0.455 19.596 19.000 0.235 0.000 1.165 31 A HN 0.933 nan 8.150 nan 0.000 0.513 32 L N 2.408 123.728 121.223 0.162 0.000 2.287 32 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 32 L C 0.206 177.238 176.870 0.270 0.000 1.022 32 L CA -0.476 54.455 54.840 0.152 0.000 0.814 32 L CB 1.625 43.709 42.059 0.042 0.000 1.217 32 L HN 0.760 nan 8.230 nan 0.000 0.420 33 K N 4.727 125.296 120.400 0.281 0.000 2.281 33 K HA 0.250 4.570 4.320 -0.000 0.000 0.272 33 K C -0.525 176.152 176.600 0.128 0.000 1.048 33 K CA -0.571 55.836 56.287 0.199 0.000 0.898 33 K CB 0.871 33.524 32.500 0.255 0.000 1.128 33 K HN 0.355 nan 8.250 nan 0.000 0.460 34 K N 5.596 126.053 120.400 0.094 0.000 2.183 34 K HA 0.294 4.614 4.320 -0.000 0.000 0.274 34 K C -1.099 175.432 176.600 -0.115 0.000 1.009 34 K CA -0.568 55.644 56.287 -0.125 0.000 0.888 34 K CB 0.685 33.165 32.500 -0.034 0.000 1.078 34 K HN 0.565 nan 8.250 nan 0.000 0.459 35 I N 4.269 124.731 120.570 -0.181 0.000 2.439 35 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 35 I C -0.142 175.932 176.117 -0.072 0.000 1.021 35 I CA -0.588 60.691 61.300 -0.035 0.000 1.091 35 I CB 1.794 39.843 38.000 0.082 0.000 1.242 35 I HN 0.455 nan 8.210 nan 0.000 0.439 36 R N 5.854 126.338 120.500 -0.026 0.000 2.298 36 R HA 0.614 4.953 4.340 -0.000 0.000 0.310 36 R C -0.691 175.614 176.300 0.008 0.000 1.068 36 R CA -0.244 55.844 56.100 -0.020 0.000 0.957 36 R CB 0.710 31.009 30.300 -0.002 0.000 1.003 36 R HN 0.547 nan 8.270 nan 0.000 0.454 42 E N 1.317 121.520 120.200 0.006 0.000 2.465 42 E HA 0.440 4.790 4.350 -0.000 0.000 0.195 42 E C 1.096 177.698 176.600 0.004 0.000 1.028 42 E CA 0.814 57.216 56.400 0.003 0.000 0.899 42 E CB 0.298 29.998 29.700 -0.000 0.000 1.032 42 E HN 1.029 nan 8.360 nan 0.000 0.468 43 G N 0.708 109.513 108.800 0.008 0.000 2.499 43 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 43 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 43 G C -0.114 174.794 174.900 0.014 0.000 1.251 43 G CA -0.292 44.816 45.100 0.014 0.000 0.917 43 G HN 0.075 nan 8.290 nan 0.000 0.580 44 V N 4.133 124.059 119.914 0.020 0.000 2.479 44 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 44 V C -1.024 175.052 176.094 -0.032 0.000 1.031 44 V CA -0.227 62.079 62.300 0.010 0.000 1.038 44 V CB 0.809 32.649 31.823 0.029 0.000 0.981 44 V HN 0.691 nan 8.190 nan 0.000 0.478 45 P HA 0.072 nan 4.420 nan 0.000 0.266 45 P C 0.979 178.186 177.300 -0.156 0.000 1.195 45 P CA 0.025 63.052 63.100 -0.121 0.000 0.768 45 P CB 0.751 32.339 31.700 -0.187 0.000 0.838 46 S N 1.640 117.266 115.700 -0.124 0.000 2.383 46 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 46 S C 1.743 176.248 174.600 -0.158 0.000 1.030 46 S CA 1.968 60.106 58.200 -0.104 0.000 1.002 46 S CB -1.934 61.229 63.200 -0.062 0.000 0.829 46 S HN 0.654 nan 8.310 nan 0.000 0.467 47 T N 0.827 115.219 114.554 -0.271 0.000 2.746 47 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 47 T C 2.013 176.434 174.700 -0.465 0.000 1.039 47 T CA 1.211 63.083 62.100 -0.380 0.000 1.142 47 T CB -0.945 67.568 68.868 -0.591 0.000 0.866 47 T HN 0.592 nan 8.240 nan 0.000 0.444 48 A N 1.420 123.874 122.820 -0.609 0.000 1.898 48 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 48 A C 2.395 179.937 177.584 -0.069 0.000 1.181 48 A CA 1.198 53.092 52.037 -0.238 0.000 0.620 48 A CB -0.847 18.074 19.000 -0.131 0.000 0.819 48 A HN 0.541 nan 8.150 nan 0.000 0.442 49 I N -0.779 119.737 120.570 -0.091 0.000 2.163 49 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 49 I C 2.835 178.940 176.117 -0.019 0.000 1.085 49 I CA 1.554 62.828 61.300 -0.044 0.000 1.347 49 I CB -0.255 37.721 38.000 -0.040 0.000 1.044 49 I HN 0.283 nan 8.210 nan 0.000 0.408 50 R N 0.202 120.690 120.500 -0.021 0.000 2.066 50 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 50 R C 2.283 178.617 176.300 0.057 0.000 1.131 50 R CA 1.735 57.843 56.100 0.013 0.000 0.955 50 R CB -0.384 29.922 30.300 0.010 0.000 0.851 50 R HN 0.392 nan 8.270 nan 0.000 0.432 51 E N 0.955 121.210 120.200 0.093 0.000 2.058 51 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 51 E C 1.864 178.528 176.600 0.106 0.000 0.997 51 E CA 1.419 57.926 56.400 0.179 0.000 0.801 51 E CB -0.046 29.848 29.700 0.323 0.000 0.746 51 E HN 0.287 nan 8.360 nan 0.000 0.450 52 I N 0.995 121.605 120.570 0.066 0.000 2.163 52 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 52 I C 2.772 178.880 176.117 -0.016 0.000 1.081 52 I CA 1.260 62.562 61.300 0.004 0.000 1.353 52 I CB -0.510 37.474 38.000 -0.026 0.000 1.054 52 I HN 0.207 nan 8.210 nan 0.000 0.407 53 S N 1.673 117.369 115.700 -0.006 0.000 2.374 53 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 53 S C 1.972 176.567 174.600 -0.009 0.000 1.037 53 S CA 1.270 59.465 58.200 -0.009 0.000 1.024 53 S CB -0.982 62.216 63.200 -0.003 0.000 0.861 53 S HN 0.419 nan 8.310 nan 0.000 0.456 54 L N -0.250 120.974 121.223 0.002 0.000 2.131 54 L HA 0.117 4.456 4.340 -0.000 0.000 0.206 54 L C 2.473 179.303 176.870 -0.066 0.000 1.087 54 L CA 0.372 55.212 54.840 -0.001 0.000 0.767 54 L CB -0.521 41.571 42.059 0.056 0.000 0.917 54 L HN 0.263 nan 8.230 nan 0.000 0.441 55 L N 0.287 121.445 121.223 -0.110 0.000 2.201 55 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 55 L C 2.397 179.202 176.870 -0.107 0.000 1.105 55 L CA 1.597 56.327 54.840 -0.184 0.000 0.775 55 L CB -0.745 41.222 42.059 -0.154 0.000 0.913 55 L HN 0.158 nan 8.230 nan 0.000 0.440 56 K N -0.653 119.705 120.400 -0.069 0.000 2.209 56 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 56 K C 1.753 178.338 176.600 -0.026 0.000 1.048 56 K CA 1.160 57.418 56.287 -0.049 0.000 0.940 56 K CB 0.034 32.510 32.500 -0.039 0.000 0.729 56 K HN 0.433 nan 8.250 nan 0.000 0.451 57 E N 0.223 120.413 120.200 -0.017 0.000 2.299 57 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 57 E C 0.128 176.745 176.600 0.029 0.000 0.998 57 E CA 0.286 56.694 56.400 0.014 0.000 0.851 57 E CB 0.306 30.020 29.700 0.023 0.000 0.795 57 E HN 0.176 nan 8.360 nan 0.000 0.492 58 L N 2.643 123.866 121.223 0.001 0.000 2.556 58 L HA 0.195 4.535 4.340 -0.000 0.000 0.245 58 L C -0.037 176.826 176.870 -0.011 0.000 1.174 58 L CA -0.369 54.512 54.840 0.068 0.000 1.117 58 L CB -0.017 42.018 42.059 -0.040 0.000 1.409 58 L HN 0.023 nan 8.230 nan 0.000 0.411 59 N N 2.881 121.577 118.700 -0.007 0.000 2.426 59 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 59 N C -1.269 174.046 175.510 -0.325 0.000 1.002 59 N CA -0.085 52.894 53.050 -0.119 0.000 0.942 59 N CB 0.790 39.237 38.487 -0.066 0.000 1.112 59 N HN 0.465 nan 8.380 nan 0.000 0.499 60 H N 4.171 122.967 119.070 -0.457 0.000 3.112 60 H HA 0.194 4.750 4.556 -0.000 0.000 0.347 60 H C -2.315 172.816 175.328 -0.327 0.000 1.188 60 H CA -0.889 54.793 56.048 -0.610 0.000 1.240 60 H CB 2.417 31.545 29.762 -1.056 0.000 1.920 60 H HN 0.353 nan 8.280 nan 0.000 0.535 61 P HA -0.060 nan 4.420 nan 0.000 0.221 61 P C -0.057 177.183 177.300 -0.101 0.000 1.145 61 P CA 1.112 64.032 63.100 -0.300 0.000 0.795 61 P CB 0.320 31.810 31.700 -0.350 0.000 0.775 62 N N -0.772 118.006 118.700 0.130 0.000 2.275 62 N HA 0.263 5.003 4.740 -0.000 0.000 0.236 62 N C -0.122 175.437 175.510 0.081 0.000 1.154 62 N CA -0.123 52.992 53.050 0.107 0.000 0.866 62 N CB 0.328 38.878 38.487 0.105 0.000 1.093 62 N HN 0.139 nan 8.380 nan 0.000 0.515 63 I N 0.514 121.129 120.570 0.074 0.000 2.466 63 I HA 0.208 4.377 4.170 -0.000 0.000 0.289 63 I C -0.117 176.010 176.117 0.016 0.000 1.026 63 I CA -1.195 60.139 61.300 0.056 0.000 1.078 63 I CB 2.241 40.239 38.000 -0.004 0.000 1.249 63 I HN -0.172 nan 8.210 nan 0.000 0.429 64 V N 7.321 127.264 119.914 0.048 0.000 2.644 64 V HA -0.048 4.072 4.120 -0.000 0.000 0.305 64 V C 0.356 176.497 176.094 0.078 0.000 1.053 64 V CA 0.451 62.778 62.300 0.044 0.000 1.186 64 V CB 0.248 32.080 31.823 0.015 0.000 0.895 64 V HN 0.623 nan 8.190 nan 0.000 0.490 65 K N 6.261 126.715 120.400 0.090 0.000 2.276 65 K HA 0.309 4.629 4.320 -0.000 0.000 0.285 65 K C -0.523 176.150 176.600 0.121 0.000 1.062 65 K CA -0.582 55.742 56.287 0.062 0.000 0.918 65 K CB 1.248 33.759 32.500 0.018 0.000 1.055 65 K HN 0.565 nan 8.250 nan 0.000 0.477 66 L N 5.428 126.652 121.223 0.001 0.000 2.315 66 L HA 0.105 4.445 4.340 -0.000 0.000 0.283 66 L C 0.458 177.223 176.870 -0.175 0.000 1.089 66 L CA 0.393 55.088 54.840 -0.242 0.000 0.833 66 L CB 0.335 42.218 42.059 -0.293 0.000 1.170 66 L HN 0.697 nan 8.230 nan 0.000 0.442 67 L N 2.915 124.029 121.223 -0.181 0.000 2.253 67 L HA 0.343 4.683 4.340 -0.000 0.000 0.205 67 L C 0.152 176.972 176.870 -0.084 0.000 1.078 67 L CA 0.287 55.075 54.840 -0.087 0.000 0.805 67 L CB -0.064 41.977 42.059 -0.029 0.000 0.963 67 L HN 0.619 nan 8.230 nan 0.000 0.459 68 D N -1.892 118.427 120.400 -0.135 0.000 2.653 68 D HA 0.374 5.014 4.640 -0.000 0.000 0.258 68 D C -1.546 174.676 176.300 -0.131 0.000 1.252 68 D CA -0.206 53.742 54.000 -0.086 0.000 0.777 68 D CB 2.810 43.605 40.800 -0.007 0.000 1.339 68 D HN -0.350 nan 8.370 nan 0.000 0.422 69 V N 2.436 122.303 119.914 -0.078 0.000 2.443 69 V HA 0.492 4.612 4.120 -0.000 0.000 0.293 69 V C -0.072 176.020 176.094 -0.002 0.000 1.021 69 V CA -0.578 61.674 62.300 -0.080 0.000 0.848 69 V CB 1.385 33.137 31.823 -0.119 0.000 0.998 69 V HN 0.413 nan 8.190 nan 0.000 0.424 70 I N 4.342 124.946 120.570 0.056 0.000 2.321 70 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 70 I C -0.126 176.119 176.117 0.214 0.000 0.998 70 I CA -0.221 61.162 61.300 0.139 0.000 1.227 70 I CB 0.903 38.990 38.000 0.146 0.000 1.368 70 I HN 0.629 nan 8.210 nan 0.000 0.466 71 H N 5.137 124.261 119.070 0.090 0.000 2.685 71 H HA 0.405 4.961 4.556 -0.000 0.000 0.307 71 H C -0.644 174.726 175.328 0.069 0.000 1.017 71 H CA -0.565 55.524 56.048 0.069 0.000 1.237 71 H CB 0.934 30.720 29.762 0.040 0.000 1.409 71 H HN 0.573 nan 8.280 nan 0.000 0.488 72 T N 2.014 116.696 114.554 0.212 0.000 2.923 72 T HA 0.001 4.350 4.350 -0.000 0.000 0.281 72 T C 1.422 176.124 174.700 0.003 0.000 0.995 72 T CA -0.851 61.298 62.100 0.082 0.000 0.985 72 T CB 1.422 70.357 68.868 0.112 0.000 1.114 72 T HN 0.769 nan 8.240 nan 0.000 0.548 73 E N 0.483 120.664 120.200 -0.030 0.000 2.285 73 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 73 E C 0.927 177.525 176.600 -0.004 0.000 0.997 73 E CA 1.017 57.385 56.400 -0.053 0.000 0.845 73 E CB -0.213 29.458 29.700 -0.048 0.000 0.782 73 E HN 0.600 nan 8.360 nan 0.000 0.491 74 N N -0.145 118.567 118.700 0.020 0.000 2.407 74 N HA 0.136 4.876 4.740 -0.000 0.000 0.182 74 N C -0.339 175.182 175.510 0.019 0.000 1.079 74 N CA 0.067 53.130 53.050 0.022 0.000 0.882 74 N CB 0.429 38.929 38.487 0.021 0.000 1.106 74 N HN -0.123 nan 8.380 nan 0.000 0.461 75 K N 0.011 120.430 120.400 0.033 0.000 2.378 75 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 75 K C -1.911 174.695 176.600 0.010 0.000 0.931 75 K CA -0.631 55.630 56.287 -0.043 0.000 0.794 75 K CB 2.049 34.509 32.500 -0.066 0.000 1.181 75 K HN -0.039 nan 8.250 nan 0.000 0.425 76 L N 4.229 125.391 121.223 -0.102 0.000 2.325 76 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 76 L C -1.806 174.947 176.870 -0.196 0.000 1.004 76 L CA -0.358 54.452 54.840 -0.050 0.000 0.823 76 L CB 0.723 42.761 42.059 -0.036 0.000 1.236 76 L HN 0.571 nan 8.230 nan 0.000 0.415 77 Y N 5.312 125.612 120.300 -0.001 0.000 2.328 77 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 77 Y C -0.352 175.493 175.900 -0.092 0.000 0.966 77 Y CA -0.633 57.447 58.100 -0.033 0.000 1.136 77 Y CB 1.577 40.005 38.460 -0.053 0.000 1.170 77 Y HN 0.347 nan 8.280 nan 0.000 0.470 78 L N 5.049 126.297 121.223 0.042 0.000 2.264 78 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 78 L C -0.655 176.080 176.870 -0.226 0.000 1.044 78 L CA -0.994 53.746 54.840 -0.167 0.000 0.807 78 L CB 0.893 42.824 42.059 -0.215 0.000 1.192 78 L HN 0.323 nan 8.230 nan 0.000 0.425 79 V N 4.324 124.041 119.914 -0.330 0.000 2.364 79 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 79 V C -0.175 175.720 176.094 -0.332 0.000 1.036 79 V CA -0.169 61.962 62.300 -0.281 0.000 0.880 79 V CB 0.811 32.480 31.823 -0.257 0.000 0.991 79 V HN 0.396 nan 8.190 nan 0.000 0.460 80 F N 2.336 122.260 119.950 -0.042 0.000 2.538 80 F HA 0.443 4.970 4.527 -0.000 0.000 0.325 80 F C 0.767 176.573 175.800 0.010 0.000 1.066 80 F CA -0.981 57.010 58.000 -0.016 0.000 0.946 80 F CB 1.458 40.451 39.000 -0.011 0.000 1.199 80 F HN 0.635 nan 8.300 nan 0.000 0.473 81 E N 1.644 121.976 120.200 0.220 0.000 2.481 81 E HA -0.038 4.312 4.350 -0.000 0.000 0.263 81 E C -1.248 175.450 176.600 0.162 0.000 0.992 81 E CA -0.210 56.281 56.400 0.152 0.000 0.938 81 E CB 0.653 30.404 29.700 0.087 0.000 0.933 81 E HN 0.478 nan 8.360 nan 0.000 0.453 82 F N 3.558 123.497 119.950 -0.019 0.000 2.404 82 F HA 0.406 4.933 4.527 -0.000 0.000 0.345 82 F C -1.192 174.505 175.800 -0.171 0.000 1.110 82 F CA -0.732 57.215 58.000 -0.089 0.000 1.130 82 F CB 0.643 39.579 39.000 -0.106 0.000 1.129 82 F HN 0.422 nan 8.300 nan 0.000 0.500 83 L N 5.679 126.352 121.223 -0.916 0.000 2.313 83 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 83 L C 1.114 177.226 176.870 -1.262 0.000 1.010 83 L CA -0.592 53.759 54.840 -0.815 0.000 0.814 83 L CB 1.571 43.382 42.059 -0.414 0.000 1.304 83 L HN 0.609 nan 8.230 nan 0.000 0.441 84 H N -0.338 118.411 119.070 -0.535 0.000 2.482 84 H HA 0.151 4.707 4.556 -0.000 0.000 0.286 84 H C -0.022 175.181 175.328 -0.208 0.000 1.017 84 H CA 0.422 56.277 56.048 -0.321 0.000 1.322 84 H CB 0.967 30.685 29.762 -0.075 0.000 1.426 84 H HN 0.382 nan 8.280 nan 0.000 0.546 85 Q N 1.006 120.737 119.800 -0.115 0.000 2.633 85 Q HA 0.171 4.511 4.340 -0.000 0.000 0.289 85 Q C -1.923 174.016 176.000 -0.102 0.000 0.940 85 Q CA -0.763 55.007 55.803 -0.055 0.000 0.785 85 Q CB 1.810 30.570 28.738 0.037 0.000 1.467 85 Q HN 0.295 nan 8.270 nan 0.000 0.401 86 D N 0.045 120.410 120.400 -0.058 0.000 2.326 86 D HA 0.308 4.948 4.640 -0.000 0.000 0.251 86 D C 0.548 176.844 176.300 -0.007 0.000 1.023 86 D CA -0.693 53.264 54.000 -0.072 0.000 0.966 86 D CB 0.771 41.525 40.800 -0.077 0.000 1.156 86 D HN 0.436 nan 8.370 nan 0.000 0.494 87 L N 0.588 121.790 121.223 -0.035 0.000 2.093 87 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 87 L C 1.978 178.931 176.870 0.139 0.000 1.085 87 L CA 1.786 56.657 54.840 0.051 0.000 0.755 87 L CB -0.843 41.201 42.059 -0.025 0.000 0.904 87 L HN 0.566 nan 8.230 nan 0.000 0.435 88 K N 0.006 120.450 120.400 0.073 0.000 2.009 88 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 88 K C 2.219 178.878 176.600 0.098 0.000 1.049 88 K CA 1.576 57.915 56.287 0.086 0.000 0.929 88 K CB -0.376 32.156 32.500 0.054 0.000 0.714 88 K HN 0.002 nan 8.250 nan 0.000 0.440 89 K N 0.041 120.495 120.400 0.089 0.000 2.063 89 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 89 K C 2.060 178.738 176.600 0.131 0.000 1.048 89 K CA 1.345 57.685 56.287 0.088 0.000 0.928 89 K CB -0.856 31.688 32.500 0.073 0.000 0.713 89 K HN 0.241 nan 8.250 nan 0.000 0.442 90 F N 0.759 120.730 119.950 0.035 0.000 2.102 90 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 90 F C 2.054 177.904 175.800 0.084 0.000 1.105 90 F CA 1.697 59.736 58.000 0.064 0.000 1.239 90 F CB -0.220 38.840 39.000 0.101 0.000 0.991 90 F HN -0.024 nan 8.300 nan 0.000 0.474 91 M N -0.205 119.462 119.600 0.112 0.000 2.159 91 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 91 M C 1.734 178.009 176.300 -0.041 0.000 1.063 91 M CA 1.719 57.031 55.300 0.019 0.000 1.110 91 M CB -0.602 32.062 32.600 0.106 0.000 1.374 91 M HN 0.054 nan 8.290 nan 0.000 0.411 92 D N 0.716 121.112 120.400 -0.007 0.000 2.097 92 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 92 D C 1.951 178.216 176.300 -0.059 0.000 0.989 92 D CA 1.687 55.678 54.000 -0.015 0.000 0.827 92 D CB -0.251 40.556 40.800 0.013 0.000 0.966 92 D HN 0.334 nan 8.370 nan 0.000 0.456 93 A N 0.199 122.962 122.820 -0.095 0.000 2.070 93 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 93 A C 2.101 179.562 177.584 -0.204 0.000 1.159 93 A CA 1.165 53.119 52.037 -0.137 0.000 0.656 93 A CB -0.179 18.741 19.000 -0.133 0.000 0.800 93 A HN 0.111 nan 8.150 nan 0.000 0.453 94 S N -0.445 115.103 115.700 -0.254 0.000 2.634 94 S HA 0.366 4.836 4.470 -0.000 0.000 0.221 94 S C 1.869 176.419 174.600 -0.084 0.000 0.952 94 S CA 0.372 58.457 58.200 -0.192 0.000 0.930 94 S CB -0.058 62.994 63.200 -0.247 0.000 0.780 94 S HN 0.752 nan 8.310 nan 0.000 0.498 95 A N 1.762 124.538 122.820 -0.073 0.000 1.929 95 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 95 A C 1.856 179.420 177.584 -0.033 0.000 1.211 95 A CA 1.724 53.735 52.037 -0.044 0.000 0.657 95 A CB -0.492 18.487 19.000 -0.036 0.000 0.827 95 A HN 0.538 nan 8.150 nan 0.000 0.462 96 L N -1.709 119.496 121.223 -0.029 0.000 2.470 96 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 96 L C 2.707 179.572 176.870 -0.008 0.000 1.071 96 L CA 1.101 55.929 54.840 -0.019 0.000 0.850 96 L CB 0.029 42.077 42.059 -0.018 0.000 1.040 96 L HN 0.618 nan 8.230 nan 0.000 0.475 97 T N -2.819 111.740 114.554 0.008 0.000 2.978 97 T HA 0.276 4.626 4.350 -0.000 0.000 0.262 97 T C 1.135 175.839 174.700 0.006 0.000 1.063 97 T CA 0.462 62.583 62.100 0.036 0.000 1.140 97 T CB -0.136 68.814 68.868 0.136 0.000 0.886 97 T HN 0.368 nan 8.240 nan 0.000 0.470 98 G N 1.159 109.955 108.800 -0.006 0.000 2.814 98 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.677 98 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.677 98 G C -0.645 174.213 174.900 -0.070 0.000 1.429 98 G CA -0.492 44.588 45.100 -0.034 0.000 0.868 98 G HN 0.688 nan 8.290 nan 0.000 0.553 99 I N 1.981 122.506 120.570 -0.076 0.000 2.315 99 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 99 I C -1.767 174.248 176.117 -0.170 0.000 1.006 99 I CA -1.908 59.315 61.300 -0.127 0.000 1.265 99 I CB 1.611 39.654 38.000 0.071 0.000 1.387 99 I HN 0.220 nan 8.210 nan 0.000 0.475 100 P HA -0.074 nan 4.420 nan 0.000 0.264 100 P C 0.894 178.131 177.300 -0.106 0.000 1.183 100 P CA -0.130 62.849 63.100 -0.201 0.000 0.763 100 P CB 0.716 32.270 31.700 -0.245 0.000 0.807 101 L N 5.824 127.012 121.223 -0.057 0.000 2.042 101 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 101 L C -0.890 175.954 176.870 -0.044 0.000 1.076 101 L CA 2.596 57.432 54.840 -0.007 0.000 0.749 101 L CB -1.954 40.113 42.059 0.012 0.000 0.893 101 L HN 0.338 nan 8.230 nan 0.000 0.432 102 P HA -0.186 nan 4.420 nan 0.000 0.218 102 P C 1.827 179.050 177.300 -0.128 0.000 1.148 102 P CA 1.158 64.193 63.100 -0.109 0.000 0.822 102 P CB 0.042 31.682 31.700 -0.099 0.000 0.784 103 L N -1.241 119.883 121.223 -0.164 0.000 2.095 103 L HA -0.011 4.329 4.340 -0.000 0.000 0.204 103 L C 2.173 178.845 176.870 -0.330 0.000 1.080 103 L CA 1.370 56.017 54.840 -0.322 0.000 0.759 103 L CB -0.801 41.055 42.059 -0.338 0.000 0.914 103 L HN -0.158 nan 8.230 nan 0.000 0.439 104 I N -0.447 120.073 120.570 -0.083 0.000 2.208 104 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 104 I C 2.519 178.746 176.117 0.184 0.000 1.097 104 I CA 1.559 62.926 61.300 0.111 0.000 1.363 104 I CB -0.395 37.739 38.000 0.222 0.000 1.051 104 I HN 0.281 nan 8.210 nan 0.000 0.413 105 K N 0.557 121.030 120.400 0.122 0.000 2.026 105 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 105 K C 2.398 179.130 176.600 0.220 0.000 1.048 105 K CA 1.766 58.131 56.287 0.129 0.000 0.929 105 K CB -0.123 32.247 32.500 -0.217 0.000 0.713 105 K HN 0.130 nan 8.250 nan 0.000 0.439 106 S N -0.478 115.265 115.700 0.072 0.000 2.370 106 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 106 S C 1.945 176.699 174.600 0.257 0.000 1.033 106 S CA 1.090 59.355 58.200 0.108 0.000 1.011 106 S CB -0.377 62.821 63.200 -0.004 0.000 0.852 106 S HN 0.379 nan 8.310 nan 0.000 0.457 107 Y N 1.014 121.368 120.300 0.090 0.000 2.163 107 Y HA 0.032 4.582 4.550 -0.000 0.000 0.288 107 Y C 2.331 178.266 175.900 0.057 0.000 1.136 107 Y CA 0.534 58.666 58.100 0.052 0.000 1.147 107 Y CB -1.319 37.169 38.460 0.046 0.000 0.987 107 Y HN 0.300 nan 8.280 nan 0.000 0.509 108 L N -0.807 120.586 121.223 0.283 0.000 2.046 108 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 108 L C 2.250 179.185 176.870 0.108 0.000 1.077 108 L CA 1.513 56.459 54.840 0.178 0.000 0.747 108 L CB -1.203 40.939 42.059 0.138 0.000 0.896 108 L HN 0.116 nan 8.230 nan 0.000 0.432 109 F N 0.201 120.080 119.950 -0.117 0.000 2.095 109 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 109 F C 2.521 178.164 175.800 -0.261 0.000 1.104 109 F CA 2.027 59.697 58.000 -0.549 0.000 1.232 109 F CB -0.381 38.271 39.000 -0.580 0.000 0.987 109 F HN 0.239 nan 8.300 nan 0.000 0.475 110 Q N -0.076 119.687 119.800 -0.062 0.000 2.079 110 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 110 Q C 2.371 178.297 176.000 -0.123 0.000 0.974 110 Q CA 1.795 57.542 55.803 -0.093 0.000 0.840 110 Q CB -0.340 28.414 28.738 0.027 0.000 0.898 110 Q HN 0.449 nan 8.270 nan 0.000 0.430 111 L N 0.345 121.513 121.223 -0.092 0.000 2.042 111 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 111 L C 2.312 179.094 176.870 -0.148 0.000 1.076 111 L CA 1.060 55.832 54.840 -0.113 0.000 0.749 111 L CB -0.467 41.542 42.059 -0.082 0.000 0.893 111 L HN 0.251 nan 8.230 nan 0.000 0.432 112 L N -0.937 120.182 121.223 -0.173 0.000 2.083 112 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 112 L C 2.733 179.462 176.870 -0.234 0.000 1.083 112 L CA 1.191 55.919 54.840 -0.186 0.000 0.752 112 L CB -0.472 41.471 42.059 -0.194 0.000 0.899 112 L HN 0.333 nan 8.230 nan 0.000 0.433 113 Q N -0.309 119.301 119.800 -0.317 0.000 2.020 113 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 113 Q C 2.334 178.178 176.000 -0.260 0.000 0.982 113 Q CA 1.617 57.270 55.803 -0.250 0.000 0.838 113 Q CB -0.486 28.126 28.738 -0.210 0.000 0.899 113 Q HN 0.613 nan 8.270 nan 0.000 0.423 114 G N 0.976 109.623 108.800 -0.254 0.000 2.440 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 114 G C 1.354 176.122 174.900 -0.220 0.000 1.154 114 G CA 0.742 45.641 45.100 -0.335 0.000 0.767 114 G HN 0.217 nan 8.290 nan 0.000 0.552 115 L N 1.246 122.348 121.223 -0.202 0.000 2.056 115 L HA 0.221 4.561 4.340 -0.000 0.000 0.207 115 L C 3.120 179.796 176.870 -0.325 0.000 1.078 115 L CA 1.954 56.624 54.840 -0.284 0.000 0.749 115 L CB -0.747 41.137 42.059 -0.292 0.000 0.901 115 L HN 0.244 nan 8.230 nan 0.000 0.433 116 A N -1.205 121.517 122.820 -0.163 0.000 1.940 116 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 116 A C 2.275 179.888 177.584 0.049 0.000 1.176 116 A CA 1.879 53.899 52.037 -0.027 0.000 0.631 116 A CB -1.120 17.879 19.000 -0.001 0.000 0.814 116 A HN 0.492 nan 8.150 nan 0.000 0.446 117 F N 0.328 120.184 119.950 -0.156 0.000 2.102 117 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 117 F C 2.586 178.423 175.800 0.062 0.000 1.105 117 F CA 1.735 59.681 58.000 -0.091 0.000 1.239 117 F CB -0.568 38.161 39.000 -0.452 0.000 0.991 117 F HN 0.322 nan 8.300 nan 0.000 0.474 118 C N -0.127 119.262 119.300 0.149 0.000 2.393 118 C HA -0.258 4.202 4.460 -0.000 0.000 0.276 118 C C 2.683 177.849 174.990 0.294 0.000 1.215 118 C CA 1.751 60.895 59.018 0.209 0.000 1.743 118 C CB -1.787 26.095 27.740 0.236 0.000 2.044 118 C HN 0.541 nan 8.230 nan 0.000 0.464 119 H N -0.396 118.804 119.070 0.217 0.000 2.389 119 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 119 H C 2.375 177.809 175.328 0.178 0.000 1.081 119 H CA 1.254 57.475 56.048 0.288 0.000 1.345 119 H CB -0.048 29.850 29.762 0.227 0.000 1.393 119 H HN 0.391 nan 8.280 nan 0.000 0.520 120 S N -0.149 115.657 115.700 0.177 0.000 2.515 120 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 120 S C 0.536 174.947 174.600 -0.316 0.000 0.987 120 S CA 0.687 58.857 58.200 -0.051 0.000 0.936 120 S CB -0.022 63.115 63.200 -0.105 0.000 0.766 120 S HN 0.498 nan 8.310 nan 0.000 0.528 121 H N 0.649 119.594 119.070 -0.208 0.000 2.469 121 H HA 0.283 4.839 4.556 -0.000 0.000 0.286 121 H C 0.394 175.595 175.328 -0.212 0.000 1.106 121 H CA -0.313 55.594 56.048 -0.236 0.000 1.055 121 H CB 0.006 29.583 29.762 -0.309 0.000 1.618 121 H HN 0.231 nan 8.280 nan 0.000 0.559 122 R N -1.668 118.681 120.500 -0.251 0.000 3.516 122 R HA -0.149 4.191 4.340 -0.000 0.000 0.271 122 R C -1.596 174.422 176.300 -0.471 0.000 1.098 122 R CA 0.550 56.147 56.100 -0.837 0.000 0.732 122 R CB -3.246 26.538 30.300 -0.861 0.000 1.152 122 R HN 0.128 nan 8.270 nan 0.000 0.455 123 V N 1.212 121.223 119.914 0.162 0.000 2.448 123 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 123 V C 0.525 176.988 176.094 0.616 0.000 1.025 123 V CA -0.859 61.661 62.300 0.366 0.000 0.859 123 V CB 1.826 33.831 31.823 0.302 0.000 0.988 123 V HN 0.302 nan 8.190 nan 0.000 0.431 124 L N 4.131 125.658 121.223 0.506 0.000 2.289 124 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 124 L C 1.330 178.357 176.870 0.261 0.000 1.049 124 L CA -0.577 54.483 54.840 0.366 0.000 0.804 124 L CB 1.194 43.382 42.059 0.215 0.000 1.195 124 L HN 0.760 nan 8.230 nan 0.000 0.428 125 H N 4.533 123.679 119.070 0.127 0.000 2.329 125 H HA 0.038 4.594 4.556 -0.000 0.000 0.306 125 H C 0.661 175.944 175.328 -0.075 0.000 1.062 125 H CA 1.302 57.287 56.048 -0.105 0.000 1.364 125 H CB 0.561 30.161 29.762 -0.270 0.000 1.409 125 H HN 0.615 nan 8.280 nan 0.000 0.519 126 R N -0.171 120.426 120.500 0.162 0.000 3.963 126 R HA -0.175 4.165 4.340 -0.000 0.000 0.394 126 R C -0.645 175.706 176.300 0.086 0.000 1.131 126 R CA 1.039 57.194 56.100 0.092 0.000 1.059 126 R CB -1.716 28.614 30.300 0.050 0.000 1.614 126 R HN 0.337 nan 8.270 nan 0.000 0.546 127 D N 0.175 120.722 120.400 0.246 0.000 3.118 127 D HA 0.208 4.848 4.640 -0.000 0.000 0.352 127 D C -0.561 175.811 176.300 0.120 0.000 1.498 127 D CA -0.219 53.871 54.000 0.150 0.000 0.759 127 D CB 0.386 41.208 40.800 0.036 0.000 1.251 127 D HN 0.115 nan 8.370 nan 0.000 0.504 128 L N 2.075 123.299 121.223 0.001 0.000 2.433 128 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 128 L C 0.520 177.189 176.870 -0.335 0.000 1.128 128 L CA 0.515 55.201 54.840 -0.256 0.000 0.875 128 L CB 0.116 42.031 42.059 -0.239 0.000 1.171 128 L HN 0.093 nan 8.230 nan 0.000 0.463 129 K N 2.548 122.691 120.400 -0.429 0.000 2.575 129 K HA 0.457 4.777 4.320 -0.000 0.000 0.279 129 K C -2.783 173.574 176.600 -0.404 0.000 0.969 129 K CA -1.676 54.182 56.287 -0.715 0.000 0.868 129 K CB 1.614 33.743 32.500 -0.618 0.000 1.457 129 K HN -0.131 nan 8.250 nan 0.000 0.426 130 P HA -0.165 nan 4.420 nan 0.000 0.218 130 P C 0.713 177.944 177.300 -0.115 0.000 1.148 130 P CA 1.274 64.290 63.100 -0.140 0.000 0.822 130 P CB 0.183 31.871 31.700 -0.020 0.000 0.784 131 Q N -1.074 118.657 119.800 -0.116 0.000 2.226 131 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 131 Q C 1.191 177.120 176.000 -0.119 0.000 0.975 131 Q CA 1.109 56.855 55.803 -0.096 0.000 0.866 131 Q CB -0.682 28.006 28.738 -0.083 0.000 0.915 131 Q HN 0.263 nan 8.270 nan 0.000 0.440 132 N N -0.668 117.944 118.700 -0.146 0.000 2.230 132 N HA 0.147 4.887 4.740 -0.000 0.000 0.202 132 N C -0.845 174.564 175.510 -0.169 0.000 1.119 132 N CA 0.186 53.151 53.050 -0.141 0.000 0.851 132 N CB 0.668 39.086 38.487 -0.115 0.000 0.990 132 N HN 0.179 nan 8.380 nan 0.000 0.497 133 L N 1.444 122.558 121.223 -0.182 0.000 2.294 133 L HA 0.478 4.818 4.340 -0.000 0.000 0.283 133 L C -0.520 176.225 176.870 -0.209 0.000 1.015 133 L CA -0.456 54.262 54.840 -0.203 0.000 0.831 133 L CB 1.429 43.359 42.059 -0.215 0.000 1.217 133 L HN -0.238 nan 8.230 nan 0.000 0.420 134 L N 5.149 126.244 121.223 -0.213 0.000 2.325 134 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 134 L C -0.075 176.639 176.870 -0.260 0.000 1.023 134 L CA -0.756 53.950 54.840 -0.224 0.000 0.811 134 L CB 1.968 43.895 42.059 -0.221 0.000 1.249 134 L HN 0.556 nan 8.230 nan 0.000 0.431 135 I N -0.276 120.140 120.570 -0.257 0.000 2.693 135 I HA 0.632 4.802 4.170 -0.000 0.000 0.303 135 I C -0.858 175.188 176.117 -0.118 0.000 1.025 135 I CA -0.712 60.432 61.300 -0.259 0.000 1.086 135 I CB 2.071 39.844 38.000 -0.379 0.000 1.268 135 I HN 0.630 nan 8.210 nan 0.000 0.440 136 N N 0.959 119.632 118.700 -0.045 0.000 2.619 136 N HA 0.339 5.079 4.740 -0.000 0.000 0.294 136 N C 0.522 176.023 175.510 -0.016 0.000 1.279 136 N CA -0.169 52.951 53.050 0.118 0.000 0.867 136 N CB 0.703 39.308 38.487 0.197 0.000 1.329 136 N HN 0.734 nan 8.380 nan 0.000 0.557 137 T N -3.695 110.777 114.554 -0.137 0.000 3.085 137 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 137 T C 0.584 175.247 174.700 -0.062 0.000 1.127 137 T CA 0.741 62.739 62.100 -0.169 0.000 1.103 137 T CB -0.251 68.434 68.868 -0.305 0.000 0.921 137 T HN 0.530 nan 8.240 nan 0.000 0.510 138 E N 0.782 120.970 120.200 -0.019 0.000 2.479 138 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 138 E C 1.531 178.142 176.600 0.019 0.000 1.049 138 E CA 0.468 56.870 56.400 0.003 0.000 0.870 138 E CB 0.283 29.991 29.700 0.014 0.000 0.944 138 E HN 0.740 nan 8.360 nan 0.000 0.492 139 G N 1.188 110.009 108.800 0.036 0.000 2.179 139 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 139 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 139 G C 0.507 175.500 174.900 0.155 0.000 0.990 139 G CA 0.010 45.164 45.100 0.090 0.000 0.646 139 G HN 0.452 nan 8.290 nan 0.000 0.517 140 A N -0.061 122.797 122.820 0.064 0.000 2.407 140 A HA 0.738 5.058 4.320 -0.000 0.000 0.248 140 A C 0.140 177.672 177.584 -0.087 0.000 1.082 140 A CA 0.600 52.646 52.037 0.016 0.000 0.785 140 A CB 0.633 19.623 19.000 -0.018 0.000 1.020 140 A HN 1.390 nan 8.150 nan 0.000 0.489 141 I N 0.665 121.144 120.570 -0.152 0.000 2.647 141 I HA 0.556 4.725 4.170 -0.000 0.000 0.295 141 I C -0.879 175.129 176.117 -0.182 0.000 1.078 141 I CA -0.653 60.457 61.300 -0.318 0.000 1.048 141 I CB 1.783 39.395 38.000 -0.646 0.000 1.239 141 I HN 0.714 nan 8.210 nan 0.000 0.421 142 K N 7.444 127.739 120.400 -0.176 0.000 2.464 142 K HA 0.472 4.792 4.320 -0.000 0.000 0.253 142 K C -1.520 175.026 176.600 -0.090 0.000 0.933 142 K CA -0.940 55.289 56.287 -0.097 0.000 0.801 142 K CB 2.243 34.702 32.500 -0.068 0.000 1.271 142 K HN 0.388 nan 8.250 nan 0.000 0.430 143 L N 2.267 123.476 121.223 -0.023 0.000 2.410 143 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 143 L C 0.423 177.410 176.870 0.195 0.000 1.152 143 L CA 0.414 55.256 54.840 0.003 0.000 0.855 143 L CB 0.251 42.346 42.059 0.061 0.000 1.129 143 L HN 0.889 nan 8.230 nan 0.000 0.463 144 A N 2.644 125.522 122.820 0.096 0.000 2.524 144 A HA 0.583 4.903 4.320 -0.000 0.000 0.286 144 A C -0.391 177.299 177.584 0.177 0.000 1.203 144 A CA -0.442 51.694 52.037 0.166 0.000 0.736 144 A CB 0.949 19.910 19.000 -0.064 0.000 1.322 144 A HN 0.690 nan 8.150 nan 0.000 0.424 145 D N -1.460 119.002 120.400 0.103 0.000 3.278 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 145 D C -0.680 175.623 176.300 0.005 0.000 1.149 145 D CA 0.657 54.686 54.000 0.049 0.000 0.957 145 D CB -1.064 39.715 40.800 -0.035 0.000 0.913 145 D HN 0.423 nan 8.370 nan 0.000 0.409 146 F N 0.157 120.090 119.950 -0.028 0.000 2.663 146 F HA 0.315 4.842 4.527 -0.000 0.000 0.299 146 F C 2.259 178.039 175.800 -0.034 0.000 1.143 146 F CA 0.338 58.270 58.000 -0.113 0.000 1.387 146 F CB 0.342 39.350 39.000 0.015 0.000 1.019 146 F HN 0.352 nan 8.300 nan 0.000 0.523 147 G N -0.276 108.619 108.800 0.158 0.000 2.432 147 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 147 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 147 G C 1.484 176.416 174.900 0.054 0.000 1.135 147 G CA 0.546 45.782 45.100 0.226 0.000 0.767 147 G HN 0.362 nan 8.290 nan 0.000 0.550 148 L N 0.723 121.915 121.223 -0.051 0.000 2.607 148 L HA 0.519 4.859 4.340 -0.000 0.000 0.228 148 L C 1.678 178.498 176.870 -0.082 0.000 1.123 148 L CA -0.063 54.738 54.840 -0.066 0.000 0.890 148 L CB 0.121 42.131 42.059 -0.082 0.000 1.103 148 L HN 0.214 nan 8.230 nan 0.000 0.468 149 A N 0.565 123.327 122.820 -0.097 0.000 2.346 149 A HA 0.599 4.919 4.320 -0.000 0.000 0.252 149 A C 0.208 177.815 177.584 0.038 0.000 1.089 149 A CA -0.175 51.843 52.037 -0.032 0.000 0.797 149 A CB 0.317 19.376 19.000 0.098 0.000 1.047 149 A HN 0.426 nan 8.150 nan 0.000 0.494 150 R N -0.458 120.080 120.500 0.065 0.000 2.680 150 R HA 0.659 4.998 4.340 -0.000 0.000 0.269 150 R C -0.798 175.531 176.300 0.048 0.000 1.026 150 R CA -0.015 56.096 56.100 0.018 0.000 0.889 150 R CB 1.152 31.405 30.300 -0.079 0.000 1.241 150 R HN 1.114 nan 8.270 nan 0.000 0.463 151 A N 2.950 125.766 122.820 -0.007 0.000 2.409 151 A HA 0.492 4.812 4.320 -0.000 0.000 0.267 151 A C -0.386 177.157 177.584 -0.069 0.000 1.127 151 A CA -0.482 51.533 52.037 -0.036 0.000 0.795 151 A CB -0.443 18.525 19.000 -0.054 0.000 1.061 151 A HN 0.587 nan 8.150 nan 0.000 0.502 152 F N 1.630 121.512 119.950 -0.114 0.000 2.525 152 F HA 0.902 5.429 4.527 -0.000 0.000 0.346 152 F C 0.504 176.322 175.800 0.030 0.000 1.072 152 F CA -0.793 57.143 58.000 -0.106 0.000 1.033 152 F CB 0.789 39.762 39.000 -0.044 0.000 1.324 152 F HN 0.646 nan 8.300 nan 0.000 0.491 153 G N -0.449 108.564 108.800 0.356 0.000 2.600 153 G HA2 0.596 4.556 3.960 -0.000 0.000 0.303 153 G HA3 0.596 4.556 3.960 -0.000 0.000 0.303 153 G C -2.128 172.918 174.900 0.243 0.000 1.253 153 G CA -1.077 44.123 45.100 0.167 0.000 0.974 153 G HN 0.660 nan 8.290 nan 0.000 0.483 154 V N 2.688 122.665 119.914 0.104 0.000 2.350 154 V HA 0.435 4.555 4.120 -0.000 0.000 0.285 154 V C -1.423 174.687 176.094 0.027 0.000 1.014 154 V CA -0.913 61.441 62.300 0.090 0.000 0.831 154 V CB 1.037 32.894 31.823 0.057 0.000 1.000 154 V HN 0.806 nan 8.190 nan 0.000 0.433 155 P HA 0.500 nan 4.420 nan 0.000 0.279 155 P C -0.342 176.934 177.300 -0.039 0.000 1.276 155 P CA -0.375 62.707 63.100 -0.030 0.000 0.801 155 P CB 1.156 32.783 31.700 -0.122 0.000 1.127 156 V N -1.097 118.771 119.914 -0.077 0.000 2.963 156 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 156 V C 0.691 176.582 176.094 -0.338 0.000 1.077 156 V CA -0.511 61.744 62.300 -0.075 0.000 1.124 156 V CB -0.115 31.655 31.823 -0.089 0.000 0.987 156 V HN 0.808 nan 8.190 nan 0.000 0.487 157 R N 1.763 122.036 120.500 -0.378 0.000 2.843 157 R HA 0.590 4.930 4.340 -0.000 0.000 0.232 157 R C -0.166 175.757 176.300 -0.629 0.000 1.305 157 R CA -0.699 55.216 56.100 -0.308 0.000 1.096 157 R CB 0.106 30.335 30.300 -0.119 0.000 1.455 157 R HN 0.603 nan 8.270 nan 0.000 0.520 158 T N 1.536 115.936 114.554 -0.257 0.000 2.867 158 T HA 0.116 4.466 4.350 -0.000 0.000 0.297 158 T C -0.817 173.629 174.700 -0.423 0.000 0.989 158 T CA 0.522 62.425 62.100 -0.327 0.000 1.159 158 T CB -0.216 68.564 68.868 -0.146 0.000 0.928 158 T HN 0.236 nan 8.240 nan 0.000 0.538 162 E N 1.281 121.450 120.200 -0.051 0.000 1.852 162 E HA 0.478 4.828 4.350 -0.000 0.000 0.276 162 E C -0.819 175.724 176.600 -0.095 0.000 1.163 162 E CA 0.304 56.623 56.400 -0.135 0.000 1.117 162 E CB 0.453 30.143 29.700 -0.016 0.000 1.124 162 E HN 0.310 nan 8.360 nan 0.000 0.458 163 V N 1.534 121.348 119.914 -0.166 0.000 2.925 163 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 163 V C -0.801 175.221 176.094 -0.120 0.000 1.104 163 V CA -0.637 61.597 62.300 -0.111 0.000 0.954 163 V CB 2.220 33.992 31.823 -0.086 0.000 1.022 163 V HN 0.609 nan 8.190 nan 0.000 0.427 164 V N 3.214 123.099 119.914 -0.048 0.000 3.478 164 V HA -0.161 3.959 4.120 -0.000 0.000 0.498 164 V C 0.203 176.321 176.094 0.039 0.000 0.682 164 V CA 0.631 62.941 62.300 0.017 0.000 2.047 164 V CB -1.506 30.339 31.823 0.036 0.000 2.481 164 V HN 1.125 nan 8.190 nan 0.000 0.507 165 T N 6.046 120.653 114.554 0.089 0.000 2.905 165 T HA 0.157 4.507 4.350 -0.000 0.000 0.299 165 T C 1.141 175.927 174.700 0.145 0.000 1.024 165 T CA 0.570 62.727 62.100 0.095 0.000 1.151 165 T CB 0.706 69.654 68.868 0.133 0.000 0.987 165 T HN 0.952 nan 8.240 nan 0.000 0.535 166 L N 3.997 125.248 121.223 0.047 0.000 2.034 166 L HA -0.140 4.199 4.340 -0.000 0.000 0.217 166 L C 1.836 178.828 176.870 0.204 0.000 1.077 166 L CA 2.035 56.926 54.840 0.086 0.000 0.769 166 L CB -0.655 41.441 42.059 0.063 0.000 0.890 166 L HN 0.758 nan 8.230 nan 0.000 0.435 167 W N -1.068 120.169 121.300 -0.104 0.000 2.421 167 W HA -0.155 4.505 4.660 -0.000 0.000 0.270 167 W C 1.892 178.151 176.519 -0.433 0.000 1.233 167 W CA 0.860 58.002 57.345 -0.339 0.000 1.226 167 W CB -1.017 28.061 29.460 -0.638 0.000 1.121 167 W HN 0.311 nan 8.180 nan 0.000 0.579 168 Y N -1.048 119.482 120.300 0.384 0.000 2.531 168 Y HA 0.256 4.806 4.550 -0.000 0.000 0.249 168 Y C 1.232 177.367 175.900 0.392 0.000 1.168 168 Y CA -0.701 57.615 58.100 0.360 0.000 1.226 168 Y CB -0.383 38.214 38.460 0.229 0.000 1.177 168 Y HN -0.325 nan 8.280 nan 0.000 0.527 169 R N 1.879 122.574 120.500 0.326 0.000 2.340 169 R HA 0.573 4.912 4.340 -0.000 0.000 0.300 169 R C 0.081 176.310 176.300 -0.118 0.000 1.069 169 R CA -0.221 55.948 56.100 0.116 0.000 0.984 169 R CB 0.496 30.805 30.300 0.014 0.000 1.003 169 R HN 0.198 nan 8.270 nan 0.000 0.459 170 A N 6.163 128.788 122.820 -0.324 0.000 2.386 170 A HA 0.252 4.572 4.320 -0.000 0.000 0.248 170 A C -1.605 175.601 177.584 -0.629 0.000 1.082 170 A CA -1.388 50.096 52.037 -0.920 0.000 0.789 170 A CB 0.199 18.924 19.000 -0.459 0.000 1.025 170 A HN 0.750 nan 8.150 nan 0.000 0.490 171 P HA -0.205 nan 4.420 nan 0.000 0.218 171 P C 1.066 178.463 177.300 0.162 0.000 1.149 171 P CA 1.594 64.591 63.100 -0.172 0.000 0.817 171 P CB 0.026 31.760 31.700 0.056 0.000 0.785 172 E N 0.538 120.857 120.200 0.198 0.000 2.150 172 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 172 E C 2.062 178.782 176.600 0.200 0.000 0.985 172 E CA 0.999 57.612 56.400 0.356 0.000 0.814 172 E CB -1.141 28.781 29.700 0.370 0.000 0.752 172 E HN 0.298 nan 8.360 nan 0.000 0.466 173 I N 1.093 121.699 120.570 0.060 0.000 2.233 173 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 173 I C 2.714 178.907 176.117 0.126 0.000 1.093 173 I CA 0.699 62.027 61.300 0.046 0.000 1.380 173 I CB -0.286 37.608 38.000 -0.178 0.000 1.067 173 I HN -0.019 nan 8.210 nan 0.000 0.413 174 L N 0.317 121.562 121.223 0.036 0.000 2.081 174 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 174 L C 2.119 179.063 176.870 0.123 0.000 1.080 174 L CA 1.405 56.275 54.840 0.049 0.000 0.754 174 L CB -0.428 41.602 42.059 -0.049 0.000 0.893 174 L HN 0.303 nan 8.230 nan 0.000 0.433 175 L N -0.668 120.649 121.223 0.156 0.000 2.592 175 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 175 L C 1.331 178.269 176.870 0.112 0.000 1.127 175 L CA 0.370 55.310 54.840 0.165 0.000 0.884 175 L CB -0.280 41.884 42.059 0.175 0.000 1.065 175 L HN 0.436 nan 8.230 nan 0.000 0.457 176 G N -0.083 108.796 108.800 0.131 0.000 2.147 176 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 176 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 176 G C 0.402 175.325 174.900 0.038 0.000 1.005 176 G CA 0.114 45.242 45.100 0.048 0.000 0.713 176 G HN 0.382 nan 8.290 nan 0.000 0.515 177 C N 0.210 119.570 119.300 0.101 0.000 2.563 177 C HA 0.279 4.739 4.460 -0.000 0.000 0.411 177 C C 2.408 177.409 174.990 0.018 0.000 1.386 177 C CA 1.120 60.181 59.018 0.073 0.000 1.703 177 C CB 0.220 28.067 27.740 0.178 0.000 2.596 177 C HN 0.681 nan 8.230 nan 0.000 0.605 178 K N 2.710 123.015 120.400 -0.159 0.000 2.103 178 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 178 K C -0.380 175.991 176.600 -0.382 0.000 1.048 178 K CA 1.560 57.621 56.287 -0.376 0.000 0.930 178 K CB -0.032 32.050 32.500 -0.697 0.000 0.716 178 K HN 0.770 nan 8.250 nan 0.000 0.444 179 Y N 0.132 120.423 120.300 -0.014 0.000 2.341 179 Y HA 0.268 4.817 4.550 -0.000 0.000 0.338 179 Y C -0.583 175.348 175.900 0.052 0.000 0.965 179 Y CA -1.592 56.458 58.100 -0.084 0.000 1.108 179 Y CB 1.130 39.546 38.460 -0.073 0.000 1.180 179 Y HN 0.005 nan 8.280 nan 0.000 0.458 180 Y N -0.583 119.819 120.300 0.170 0.000 2.576 180 Y HA 0.890 5.439 4.550 -0.000 0.000 0.346 180 Y C -0.347 175.595 175.900 0.071 0.000 1.018 180 Y CA -1.230 56.944 58.100 0.124 0.000 1.050 180 Y CB 1.883 40.415 38.460 0.120 0.000 1.280 180 Y HN 0.515 nan 8.280 nan 0.000 0.474 181 S N -0.635 115.194 115.700 0.216 0.000 3.939 181 S HA 0.250 4.719 4.470 -0.000 0.000 0.302 181 S C 1.008 175.525 174.600 -0.138 0.000 1.108 181 S CA 0.036 58.196 58.200 -0.067 0.000 1.225 181 S CB 0.378 63.459 63.200 -0.199 0.000 1.467 181 S HN 1.041 nan 8.310 nan 0.000 0.735 182 T N 0.937 115.243 114.554 -0.412 0.000 2.881 182 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 182 T C 1.815 176.410 174.700 -0.174 0.000 1.068 182 T CA 1.608 63.355 62.100 -0.587 0.000 1.131 182 T CB -0.996 67.352 68.868 -0.867 0.000 0.871 182 T HN 0.751 nan 8.240 nan 0.000 0.479 183 A N 1.957 124.754 122.820 -0.038 0.000 2.032 183 A HA -0.005 4.315 4.320 -0.000 0.000 0.221 183 A C 2.716 180.394 177.584 0.156 0.000 1.165 183 A CA 1.906 53.995 52.037 0.086 0.000 0.645 183 A CB -1.228 17.821 19.000 0.083 0.000 0.807 183 A HN 0.876 nan 8.150 nan 0.000 0.453 184 V N -1.960 118.031 119.914 0.128 0.000 2.407 184 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 184 V C 1.734 177.957 176.094 0.215 0.000 1.055 184 V CA 2.502 64.885 62.300 0.138 0.000 1.049 184 V CB -0.800 31.029 31.823 0.011 0.000 0.662 184 V HN 0.412 nan 8.190 nan 0.000 0.455 185 D N 0.375 120.907 120.400 0.220 0.000 2.183 185 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 185 D C 2.226 178.658 176.300 0.220 0.000 0.969 185 D CA 1.328 55.470 54.000 0.238 0.000 0.842 185 D CB -0.078 40.931 40.800 0.348 0.000 0.957 185 D HN 0.419 nan 8.370 nan 0.000 0.484 186 I N 0.449 121.168 120.570 0.249 0.000 2.252 186 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 186 I C 2.386 178.622 176.117 0.198 0.000 1.102 186 I CA 0.715 62.133 61.300 0.196 0.000 1.385 186 I CB -0.919 37.193 38.000 0.188 0.000 1.064 186 I HN 0.279 nan 8.210 nan 0.000 0.414 187 W N 2.208 123.564 121.300 0.093 0.000 2.317 187 W HA -0.289 4.371 4.660 -0.000 0.000 0.318 187 W C 2.613 179.220 176.519 0.147 0.000 1.227 187 W CA 2.207 59.615 57.345 0.104 0.000 1.269 187 W CB -0.377 29.138 29.460 0.091 0.000 1.155 187 W HN 0.116 nan 8.180 nan 0.000 0.484 188 S N 1.307 117.222 115.700 0.358 0.000 2.359 188 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 188 S C 1.960 176.640 174.600 0.134 0.000 1.035 188 S CA 1.693 60.066 58.200 0.289 0.000 1.018 188 S CB -0.894 62.446 63.200 0.234 0.000 0.876 188 S HN 0.280 nan 8.310 nan 0.000 0.448 189 L N 0.910 122.180 121.223 0.078 0.000 2.131 189 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 189 L C 2.720 179.628 176.870 0.062 0.000 1.092 189 L CA 1.216 56.082 54.840 0.043 0.000 0.759 189 L CB -1.187 40.887 42.059 0.025 0.000 0.903 189 L HN 0.454 nan 8.230 nan 0.000 0.435 190 G N -0.791 108.010 108.800 0.002 0.000 2.418 190 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 190 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 190 G C 1.643 176.478 174.900 -0.107 0.000 1.158 190 G CA 0.849 45.922 45.100 -0.044 0.000 0.771 190 G HN 0.393 nan 8.290 nan 0.000 0.545 191 C N 0.394 119.596 119.300 -0.163 0.000 2.413 191 C HA -0.013 4.447 4.460 -0.000 0.000 0.276 191 C C 2.831 177.856 174.990 0.059 0.000 1.248 191 C CA 0.569 59.531 59.018 -0.094 0.000 1.742 191 C CB -1.004 26.796 27.740 0.100 0.000 2.017 191 C HN 0.472 nan 8.230 nan 0.000 0.481 192 I N -0.123 120.535 120.570 0.148 0.000 2.252 192 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 192 I C 2.444 178.669 176.117 0.180 0.000 1.102 192 I CA 1.237 62.627 61.300 0.150 0.000 1.385 192 I CB -0.545 37.492 38.000 0.063 0.000 1.064 192 I HN 0.233 nan 8.210 nan 0.000 0.414 193 F N 2.318 122.257 119.950 -0.018 0.000 2.065 193 F HA -0.305 4.221 4.527 -0.000 0.000 0.298 193 F C 2.483 178.241 175.800 -0.069 0.000 1.112 193 F CA 1.497 59.481 58.000 -0.027 0.000 1.212 193 F CB -1.000 37.955 39.000 -0.075 0.000 0.975 193 F HN 0.059 nan 8.300 nan 0.000 0.476 194 A N -0.096 122.612 122.820 -0.188 0.000 1.883 194 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 194 A C 2.291 179.760 177.584 -0.192 0.000 1.186 194 A CA 1.865 53.688 52.037 -0.357 0.000 0.624 194 A CB -1.171 17.572 19.000 -0.429 0.000 0.822 194 A HN 0.571 nan 8.150 nan 0.000 0.444 195 E N -0.811 119.339 120.200 -0.083 0.000 2.118 195 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 195 E C 2.048 178.671 176.600 0.039 0.000 0.992 195 E CA 1.342 57.733 56.400 -0.014 0.000 0.804 195 E CB -0.186 29.564 29.700 0.083 0.000 0.741 195 E HN 0.672 nan 8.360 nan 0.000 0.458 196 M N -0.212 119.450 119.600 0.103 0.000 2.213 196 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 196 M C 2.159 178.516 176.300 0.094 0.000 1.062 196 M CA 0.924 56.317 55.300 0.155 0.000 1.105 196 M CB 0.142 32.897 32.600 0.259 0.000 1.385 196 M HN 0.096 nan 8.290 nan 0.000 0.417 197 V N -0.406 119.525 119.914 0.029 0.000 2.407 197 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 197 V C 2.447 178.503 176.094 -0.063 0.000 1.041 197 V CA 2.185 64.468 62.300 -0.030 0.000 1.040 197 V CB -1.150 30.597 31.823 -0.128 0.000 0.671 197 V HN 0.596 nan 8.190 nan 0.000 0.455 198 T N -3.359 111.138 114.554 -0.095 0.000 3.057 198 T HA 0.078 4.428 4.350 -0.000 0.000 0.254 198 T C 1.241 175.899 174.700 -0.069 0.000 1.094 198 T CA 0.287 62.325 62.100 -0.103 0.000 1.088 198 T CB -0.108 68.666 68.868 -0.156 0.000 0.934 198 T HN 0.343 nan 8.240 nan 0.000 0.497 199 R N 0.938 121.416 120.500 -0.037 0.000 3.953 199 R HA -0.153 4.187 4.340 -0.000 0.000 0.340 199 R C -0.237 176.052 176.300 -0.019 0.000 1.195 199 R CA 1.149 57.244 56.100 -0.009 0.000 0.929 199 R CB -1.321 28.973 30.300 -0.011 0.000 1.402 199 R HN 0.786 nan 8.270 nan 0.000 0.540 200 R N -1.018 119.447 120.500 -0.059 0.000 2.744 200 R HA 0.749 5.088 4.340 -0.000 0.000 0.279 200 R C -0.691 175.528 176.300 -0.135 0.000 0.977 200 R CA -0.375 55.673 56.100 -0.086 0.000 0.906 200 R CB 1.619 31.844 30.300 -0.125 0.000 1.197 200 R HN 0.038 nan 8.270 nan 0.000 0.463 201 A N 2.251 124.965 122.820 -0.177 0.000 2.498 201 A HA 0.102 4.422 4.320 -0.000 0.000 0.239 201 A C 0.896 178.232 177.584 -0.414 0.000 1.068 201 A CA -0.573 51.306 52.037 -0.262 0.000 0.766 201 A CB 0.307 19.033 19.000 -0.457 0.000 1.003 201 A HN 0.776 nan 8.150 nan 0.000 0.497 202 L N 1.641 122.583 121.223 -0.468 0.000 2.056 202 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 202 L C 0.026 176.418 176.870 -0.798 0.000 1.078 202 L CA 1.881 56.278 54.840 -0.739 0.000 0.749 202 L CB -0.318 41.123 42.059 -1.030 0.000 0.901 202 L HN 0.598 nan 8.230 nan 0.000 0.433 203 F N 0.789 120.516 119.950 -0.371 0.000 2.710 203 F HA 0.393 4.920 4.527 -0.000 0.000 0.345 203 F C -2.177 173.253 175.800 -0.617 0.000 1.362 203 F CA -2.783 55.005 58.000 -0.353 0.000 1.175 203 F CB 0.306 39.210 39.000 -0.159 0.000 1.561 203 F HN -0.004 nan 8.300 nan 0.000 0.593 204 P HA 0.184 nan 4.420 nan 0.000 0.225 204 P C 0.589 177.525 177.300 -0.606 0.000 1.813 204 P CA 0.275 62.458 63.100 -1.528 0.000 1.013 204 P CB 0.481 31.325 31.700 -1.426 0.000 1.961 205 G N 1.808 110.474 108.800 -0.224 0.000 2.539 205 G HA2 0.242 4.202 3.960 -0.000 0.000 0.258 205 G HA3 0.242 4.202 3.960 -0.000 0.000 0.258 205 G C 0.159 175.191 174.900 0.220 0.000 1.202 205 G CA -0.515 44.596 45.100 0.019 0.000 0.851 205 G HN 0.285 nan 8.290 nan 0.000 0.556 206 D N -2.276 118.194 120.400 0.115 0.000 2.469 206 D HA 0.230 4.870 4.640 -0.000 0.000 0.215 206 D C 0.699 177.028 176.300 0.049 0.000 1.154 206 D CA 0.223 54.295 54.000 0.121 0.000 0.832 206 D CB 0.635 41.497 40.800 0.103 0.000 1.008 206 D HN 0.490 nan 8.370 nan 0.000 0.506 207 S N -1.351 114.356 115.700 0.011 0.000 2.625 207 S HA 0.313 4.783 4.470 -0.000 0.000 0.271 207 S C 0.394 174.954 174.600 -0.066 0.000 1.161 207 S CA -0.893 57.291 58.200 -0.027 0.000 0.820 207 S CB 1.692 64.863 63.200 -0.048 0.000 1.137 207 S HN -0.116 nan 8.310 nan 0.000 0.470 208 E N -0.112 120.042 120.200 -0.077 0.000 2.077 208 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 208 E C 1.593 178.058 176.600 -0.225 0.000 0.989 208 E CA 1.387 57.722 56.400 -0.109 0.000 0.800 208 E CB -0.268 29.396 29.700 -0.061 0.000 0.746 208 E HN 0.569 nan 8.360 nan 0.000 0.452 209 I N 1.578 121.980 120.570 -0.280 0.000 2.252 209 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 209 I C 1.892 177.600 176.117 -0.682 0.000 1.102 209 I CA 1.498 62.465 61.300 -0.556 0.000 1.385 209 I CB -0.109 37.570 38.000 -0.534 0.000 1.064 209 I HN -0.022 nan 8.210 nan 0.000 0.414 210 D N -0.519 119.660 120.400 -0.369 0.000 2.123 210 D HA -0.281 4.359 4.640 -0.000 0.000 0.196 210 D C 2.151 178.316 176.300 -0.225 0.000 0.992 210 D CA 1.329 55.192 54.000 -0.229 0.000 0.833 210 D CB -0.080 40.660 40.800 -0.101 0.000 0.954 210 D HN 0.341 nan 8.370 nan 0.000 0.455 211 Q N -0.016 119.656 119.800 -0.214 0.000 2.030 211 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 211 Q C 2.268 178.061 176.000 -0.346 0.000 0.986 211 Q CA 1.414 57.099 55.803 -0.197 0.000 0.843 211 Q CB -0.527 28.142 28.738 -0.114 0.000 0.904 211 Q HN 0.413 nan 8.270 nan 0.000 0.420 212 L N -0.683 120.257 121.223 -0.471 0.000 2.012 212 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 212 L C 2.170 178.511 176.870 -0.881 0.000 1.073 212 L CA 1.077 55.461 54.840 -0.759 0.000 0.748 212 L CB -0.486 41.042 42.059 -0.886 0.000 0.891 212 L HN 0.273 nan 8.230 nan 0.000 0.431 213 F N 0.159 119.680 119.950 -0.715 0.000 2.186 213 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 213 F C 2.681 178.149 175.800 -0.554 0.000 1.090 213 F CA 1.016 58.688 58.000 -0.548 0.000 1.307 213 F CB -0.920 37.935 39.000 -0.242 0.000 1.019 213 F HN 0.012 nan 8.300 nan 0.000 0.489 214 R N 0.103 120.465 120.500 -0.230 0.000 2.081 214 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 214 R C 2.264 178.430 176.300 -0.224 0.000 1.131 214 R CA 1.477 57.459 56.100 -0.197 0.000 0.960 214 R CB -0.555 29.693 30.300 -0.086 0.000 0.856 214 R HN 0.244 nan 8.270 nan 0.000 0.436 215 I N 0.085 120.362 120.570 -0.488 0.000 2.179 215 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 215 I C 1.816 177.985 176.117 0.087 0.000 1.088 215 I CA 1.195 62.131 61.300 -0.607 0.000 1.357 215 I CB -0.277 37.388 38.000 -0.559 0.000 1.051 215 I HN 0.034 nan 8.210 nan 0.000 0.409 216 F N 1.188 121.150 119.950 0.021 0.000 2.126 216 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 216 F C 2.610 178.421 175.800 0.018 0.000 1.096 216 F CA 1.285 59.385 58.000 0.166 0.000 1.255 216 F CB -1.242 37.930 39.000 0.286 0.000 0.997 216 F HN 0.033 nan 8.300 nan 0.000 0.479 217 R N -0.807 119.571 120.500 -0.204 0.000 2.237 217 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 217 R C 1.831 178.081 176.300 -0.083 0.000 1.080 217 R CA 1.468 57.300 56.100 -0.446 0.000 0.995 217 R CB -0.467 29.367 30.300 -0.778 0.000 0.875 217 R HN 0.258 nan 8.270 nan 0.000 0.462 218 T N 0.287 114.884 114.554 0.072 0.000 3.004 218 T HA 0.137 4.487 4.350 -0.000 0.000 0.243 218 T C 1.584 176.408 174.700 0.206 0.000 1.020 218 T CA 0.508 62.689 62.100 0.135 0.000 1.145 218 T CB 0.260 69.309 68.868 0.301 0.000 0.876 218 T HN 0.085 nan 8.240 nan 0.000 0.449 219 L N 0.472 121.884 121.223 0.316 0.000 2.616 219 L HA 0.423 4.763 4.340 -0.000 0.000 0.229 219 L C 1.060 178.207 176.870 0.461 0.000 1.110 219 L CA -0.261 54.805 54.840 0.377 0.000 0.884 219 L CB -0.100 42.121 42.059 0.270 0.000 1.115 219 L HN 0.430 nan 8.230 nan 0.000 0.481 220 G N 0.311 109.363 108.800 0.421 0.000 2.719 220 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 220 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 220 G C -0.302 174.793 174.900 0.324 0.000 1.201 220 G CA -0.877 44.441 45.100 0.365 0.000 0.768 220 G HN -0.082 nan 8.290 nan 0.000 0.629 221 T N 4.626 119.261 114.554 0.136 0.000 2.799 221 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 221 T C -1.458 173.058 174.700 -0.305 0.000 0.947 221 T CA 0.122 62.027 62.100 -0.325 0.000 1.141 221 T CB 1.068 69.800 68.868 -0.226 0.000 0.891 221 T HN 0.615 nan 8.240 nan 0.000 0.533 222 P HA 0.244 nan 4.420 nan 0.000 0.276 222 P C -0.766 176.424 177.300 -0.183 0.000 1.230 222 P CA -0.463 62.401 63.100 -0.394 0.000 0.776 222 P CB 0.761 32.083 31.700 -0.630 0.000 0.888 223 D N 0.964 121.315 120.400 -0.082 0.000 2.592 223 D HA 0.157 4.797 4.640 -0.000 0.000 0.259 223 D C 0.939 177.197 176.300 -0.070 0.000 1.144 223 D CA -0.613 53.339 54.000 -0.080 0.000 1.080 223 D CB 0.359 41.136 40.800 -0.039 0.000 1.225 223 D HN 0.150 nan 8.370 nan 0.000 0.619 224 E N -0.559 119.585 120.200 -0.094 0.000 2.268 224 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 224 E C 2.027 178.626 176.600 -0.002 0.000 0.995 224 E CA 0.474 56.829 56.400 -0.074 0.000 0.836 224 E CB -0.128 29.514 29.700 -0.097 0.000 0.763 224 E HN 0.340 nan 8.360 nan 0.000 0.491 225 V N 0.913 120.833 119.914 0.009 0.000 2.237 225 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 225 V C 2.459 178.593 176.094 0.067 0.000 1.046 225 V CA 1.687 64.005 62.300 0.032 0.000 1.007 225 V CB -0.749 31.090 31.823 0.027 0.000 0.638 225 V HN 0.136 nan 8.190 nan 0.000 0.445 226 V N -1.560 118.410 119.914 0.093 0.000 2.515 226 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 226 V C 0.593 176.823 176.094 0.228 0.000 1.058 226 V CA 1.422 63.807 62.300 0.142 0.000 1.064 226 V CB 0.161 32.096 31.823 0.187 0.000 0.675 226 V HN 0.744 nan 8.190 nan 0.000 0.461 227 W N 2.125 123.416 121.300 -0.014 0.000 2.258 227 W HA 0.493 5.153 4.660 -0.000 0.000 0.287 227 W C -3.125 173.368 176.519 -0.043 0.000 1.024 227 W CA -3.372 53.969 57.345 -0.006 0.000 1.377 227 W CB 0.475 29.927 29.460 -0.012 0.000 1.351 227 W HN 0.122 nan 8.180 nan 0.000 0.334 228 P HA 0.222 nan 4.420 nan 0.000 0.262 228 P C 0.901 178.194 177.300 -0.012 0.000 1.182 228 P CA 2.447 65.590 63.100 0.071 0.000 0.761 228 P CB 0.759 32.510 31.700 0.085 0.000 0.795 229 G N 1.669 110.379 108.800 -0.149 0.000 2.217 229 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 229 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 229 G C 0.925 175.545 174.900 -0.466 0.000 0.990 229 G CA 0.248 45.208 45.100 -0.234 0.000 0.627 229 G HN 0.404 nan 8.290 nan 0.000 0.522 230 V N 0.080 119.578 119.914 -0.694 0.000 2.324 230 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 230 V C 3.008 178.582 176.094 -0.867 0.000 1.060 230 V CA 3.258 64.990 62.300 -0.946 0.000 1.042 230 V CB -1.919 29.391 31.823 -0.855 0.000 0.650 230 V HN 1.091 nan 8.190 nan 0.000 0.450 231 T N -2.424 111.598 114.554 -0.886 0.000 3.072 231 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 231 T C 1.576 175.959 174.700 -0.527 0.000 1.127 231 T CA 1.338 62.757 62.100 -1.135 0.000 1.107 231 T CB -0.311 68.120 68.868 -0.729 0.000 0.910 231 T HN 0.504 nan 8.240 nan 0.000 0.513 232 S N 0.586 116.067 115.700 -0.365 0.000 2.540 232 S HA 0.414 4.884 4.470 -0.000 0.000 0.218 232 S C 0.565 175.070 174.600 -0.159 0.000 0.977 232 S CA -0.414 57.666 58.200 -0.200 0.000 0.918 232 S CB -0.266 62.837 63.200 -0.162 0.000 0.806 232 S HN 0.499 nan 8.310 nan 0.000 0.496 233 M N 2.179 121.661 119.600 -0.197 0.000 2.245 233 M HA 0.127 4.606 4.480 -0.000 0.000 0.344 233 M C -1.605 174.672 176.300 -0.038 0.000 1.170 233 M CA -1.655 53.571 55.300 -0.125 0.000 1.135 233 M CB 0.064 32.562 32.600 -0.171 0.000 1.574 233 M HN -0.117 nan 8.290 nan 0.000 0.452 234 P HA -0.209 nan 4.420 nan 0.000 0.217 234 P C 0.168 177.465 177.300 -0.005 0.000 1.158 234 P CA 1.516 64.595 63.100 -0.035 0.000 0.887 234 P CB 0.154 31.820 31.700 -0.057 0.000 0.792 235 D N -3.457 116.966 120.400 0.039 0.000 2.424 235 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 235 D C 0.083 176.465 176.300 0.136 0.000 1.150 235 D CA -0.294 53.748 54.000 0.071 0.000 0.831 235 D CB -0.307 40.545 40.800 0.088 0.000 0.981 235 D HN 0.221 nan 8.370 nan 0.000 0.500 236 Y N 2.331 122.610 120.300 -0.034 0.000 2.346 236 Y HA 0.139 4.689 4.550 -0.000 0.000 0.330 236 Y C -0.028 175.591 175.900 -0.468 0.000 1.178 236 Y CA -0.025 57.985 58.100 -0.150 0.000 1.331 236 Y CB 0.534 38.909 38.460 -0.142 0.000 1.253 236 Y HN -0.343 nan 8.280 nan 0.000 0.529 237 K N 7.079 126.394 120.400 -1.807 0.000 2.397 237 K HA 0.274 4.594 4.320 -0.000 0.000 0.253 237 K C -2.484 173.307 176.600 -1.348 0.000 0.932 237 K CA -1.944 53.602 56.287 -1.234 0.000 0.795 237 K CB 1.685 33.643 32.500 -0.903 0.000 1.159 237 K HN 0.363 nan 8.250 nan 0.000 0.424 238 P HA -0.166 nan 4.420 nan 0.000 0.221 238 P C 1.086 178.232 177.300 -0.258 0.000 1.145 238 P CA 1.169 64.110 63.100 -0.264 0.000 0.795 238 P CB 0.232 31.883 31.700 -0.081 0.000 0.775 239 S N -2.329 113.203 115.700 -0.281 0.000 2.522 239 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 239 S C 0.692 175.294 174.600 0.003 0.000 0.986 239 S CA -0.146 57.982 58.200 -0.119 0.000 0.929 239 S CB -1.181 61.980 63.200 -0.064 0.000 0.769 239 S HN -0.141 nan 8.310 nan 0.000 0.529 240 F N 3.751 123.624 119.950 -0.128 0.000 2.604 240 F HA 0.257 4.784 4.527 -0.000 0.000 0.393 240 F C -2.089 173.564 175.800 -0.245 0.000 1.043 240 F CA -2.516 55.450 58.000 -0.056 0.000 1.227 240 F CB -0.893 38.120 39.000 0.021 0.000 1.016 240 F HN 0.082 nan 8.300 nan 0.000 0.556 241 P HA 0.010 nan 4.420 nan 0.000 0.267 241 P C -0.713 176.227 177.300 -0.601 0.000 1.200 241 P CA -0.032 62.630 63.100 -0.730 0.000 0.772 241 P CB 0.488 31.240 31.700 -1.581 0.000 0.855 242 K N 2.863 122.969 120.400 -0.490 0.000 2.296 242 K HA 0.224 4.544 4.320 -0.000 0.000 0.257 242 K C -0.701 175.774 176.600 -0.207 0.000 1.088 242 K CA -0.039 56.102 56.287 -0.244 0.000 0.980 242 K CB 0.062 32.477 32.500 -0.143 0.000 1.430 242 K HN 0.435 nan 8.250 nan 0.000 0.441 243 W N 1.925 123.212 121.300 -0.021 0.000 2.316 243 W HA 0.410 5.070 4.660 -0.000 0.000 0.321 243 W C 0.579 177.121 176.519 0.039 0.000 1.203 243 W CA -1.277 56.078 57.345 0.018 0.000 1.214 243 W CB 0.957 30.451 29.460 0.057 0.000 1.169 243 W HN 0.425 nan 8.180 nan 0.000 0.561 244 A N 3.833 126.812 122.820 0.265 0.000 2.407 244 A HA 0.266 4.586 4.320 -0.000 0.000 0.248 244 A C 0.362 178.074 177.584 0.214 0.000 1.082 244 A CA -0.361 51.788 52.037 0.187 0.000 0.785 244 A CB 0.223 19.304 19.000 0.136 0.000 1.020 244 A HN 0.696 nan 8.150 nan 0.000 0.489 245 R N 1.624 122.239 120.500 0.192 0.000 2.438 245 R HA 0.185 4.525 4.340 -0.000 0.000 0.287 245 R C -0.108 176.293 176.300 0.169 0.000 1.077 245 R CA -0.038 56.188 56.100 0.211 0.000 1.034 245 R CB 0.339 30.772 30.300 0.222 0.000 0.993 245 R HN 0.859 nan 8.270 nan 0.000 0.459 246 Q N 1.752 121.647 119.800 0.159 0.000 2.306 246 Q HA 0.011 4.351 4.340 -0.000 0.000 0.241 246 Q C -0.768 175.313 176.000 0.134 0.000 0.948 246 Q CA -0.473 55.395 55.803 0.108 0.000 0.886 246 Q CB 1.096 29.861 28.738 0.045 0.000 1.227 246 Q HN 0.579 nan 8.270 nan 0.000 0.457 247 D N 1.240 121.697 120.400 0.095 0.000 2.502 247 D HA -0.138 4.502 4.640 -0.000 0.000 0.249 247 D C 0.168 176.530 176.300 0.104 0.000 1.188 247 D CA 0.517 54.578 54.000 0.103 0.000 0.890 247 D CB 0.306 41.139 40.800 0.056 0.000 1.140 247 D HN 0.425 nan 8.370 nan 0.000 0.505 248 F N 2.516 122.451 119.950 -0.024 0.000 2.250 248 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 248 F C 2.658 178.406 175.800 -0.086 0.000 1.077 248 F CA 1.574 59.537 58.000 -0.061 0.000 1.348 248 F CB -0.373 38.586 39.000 -0.068 0.000 1.040 248 F HN 0.529 nan 8.300 nan 0.000 0.509 249 S N -0.840 114.897 115.700 0.061 0.000 2.440 249 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 249 S C 1.828 176.376 174.600 -0.087 0.000 1.010 249 S CA 0.907 59.096 58.200 -0.017 0.000 0.972 249 S CB -0.338 62.865 63.200 0.004 0.000 0.774 249 S HN 0.263 nan 8.310 nan 0.000 0.501 250 K N 0.782 121.120 120.400 -0.103 0.000 2.356 250 K HA 0.303 4.623 4.320 -0.000 0.000 0.195 250 K C 1.999 178.471 176.600 -0.213 0.000 1.037 250 K CA 0.478 56.689 56.287 -0.127 0.000 1.014 250 K CB -0.484 31.966 32.500 -0.083 0.000 0.815 250 K HN 0.375 nan 8.250 nan 0.000 0.507 251 V N 1.027 120.738 119.914 -0.338 0.000 2.307 251 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 251 V C 1.164 176.999 176.094 -0.432 0.000 1.045 251 V CA 1.145 63.158 62.300 -0.478 0.000 1.024 251 V CB -0.020 31.272 31.823 -0.885 0.000 0.651 251 V HN -0.104 nan 8.190 nan 0.000 0.449 252 V N 0.707 120.379 119.914 -0.404 0.000 2.465 252 V HA 0.257 4.377 4.120 -0.000 0.000 0.263 252 V C -1.871 174.082 176.094 -0.235 0.000 0.981 252 V CA -0.795 61.303 62.300 -0.337 0.000 0.838 252 V CB 1.051 32.618 31.823 -0.426 0.000 1.068 252 V HN 0.313 nan 8.190 nan 0.000 0.458 253 P HA -0.061 nan 4.420 nan 0.000 0.216 253 P C -1.290 175.951 177.300 -0.097 0.000 1.150 253 P CA 1.373 64.399 63.100 -0.123 0.000 0.843 253 P CB -0.557 31.080 31.700 -0.104 0.000 0.787 254 P HA -0.036 nan 4.420 nan 0.000 0.226 254 P C 0.177 177.445 177.300 -0.053 0.000 1.153 254 P CA 0.510 63.570 63.100 -0.066 0.000 0.777 254 P CB -0.157 31.506 31.700 -0.062 0.000 0.794 255 L N 0.694 121.862 121.223 -0.092 0.000 2.453 255 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 255 L C 0.703 177.556 176.870 -0.028 0.000 1.182 255 L CA 0.666 55.458 54.840 -0.080 0.000 0.858 255 L CB -0.307 41.634 42.059 -0.196 0.000 1.120 255 L HN -0.086 nan 8.230 nan 0.000 0.474 256 D N 1.969 122.385 120.400 0.027 0.000 2.529 256 D HA 0.089 4.729 4.640 -0.000 0.000 0.273 256 D C 0.893 177.221 176.300 0.047 0.000 1.197 256 D CA -0.502 53.523 54.000 0.040 0.000 1.070 256 D CB 0.575 41.412 40.800 0.061 0.000 1.134 256 D HN 0.561 nan 8.370 nan 0.000 0.590 257 E N -0.196 120.036 120.200 0.053 0.000 2.086 257 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 257 E C 0.889 177.537 176.600 0.080 0.000 1.012 257 E CA 1.500 57.933 56.400 0.055 0.000 0.812 257 E CB 0.191 29.921 29.700 0.051 0.000 0.743 257 E HN 0.294 nan 8.360 nan 0.000 0.453 258 D N -0.856 119.626 120.400 0.137 0.000 2.117 258 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 258 D C 1.835 178.193 176.300 0.097 0.000 0.982 258 D CA 1.252 55.394 54.000 0.236 0.000 0.828 258 D CB -0.670 40.322 40.800 0.319 0.000 0.967 258 D HN 0.346 nan 8.370 nan 0.000 0.464 259 G N 0.919 109.713 108.800 -0.010 0.000 2.446 259 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 259 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 259 G C 1.727 176.451 174.900 -0.294 0.000 1.168 259 G CA 0.441 45.260 45.100 -0.469 0.000 0.771 259 G HN 0.216 nan 8.290 nan 0.000 0.551 260 R N 0.220 120.641 120.500 -0.133 0.000 2.081 260 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 260 R C 2.942 179.190 176.300 -0.087 0.000 1.131 260 R CA 1.402 57.479 56.100 -0.037 0.000 0.960 260 R CB -0.561 29.768 30.300 0.048 0.000 0.856 260 R HN 0.431 nan 8.270 nan 0.000 0.436 261 S N 1.073 116.735 115.700 -0.064 0.000 2.359 261 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 261 S C 1.937 176.440 174.600 -0.161 0.000 1.035 261 S CA 1.271 59.447 58.200 -0.040 0.000 1.018 261 S CB -0.201 63.106 63.200 0.178 0.000 0.876 261 S HN 0.236 nan 8.310 nan 0.000 0.448 262 L N 1.256 122.242 121.223 -0.395 0.000 2.017 262 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 262 L C 2.227 178.961 176.870 -0.226 0.000 1.073 262 L CA 1.812 56.307 54.840 -0.574 0.000 0.745 262 L CB -1.075 40.461 42.059 -0.873 0.000 0.894 262 L HN 0.469 nan 8.230 nan 0.000 0.432 263 L N -0.472 120.693 121.223 -0.096 0.000 2.042 263 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 263 L C 2.759 179.554 176.870 -0.124 0.000 1.076 263 L CA 2.199 57.026 54.840 -0.022 0.000 0.749 263 L CB -0.935 41.049 42.059 -0.125 0.000 0.893 263 L HN 0.609 nan 8.230 nan 0.000 0.432 264 S N -1.617 113.866 115.700 -0.362 0.000 2.399 264 S HA -0.246 4.223 4.470 -0.000 0.000 0.231 264 S C 1.869 176.007 174.600 -0.770 0.000 1.022 264 S CA 1.245 58.974 58.200 -0.785 0.000 0.983 264 S CB -0.632 61.918 63.200 -1.082 0.000 0.803 264 S HN 0.683 nan 8.310 nan 0.000 0.480 265 Q N 0.283 119.708 119.800 -0.625 0.000 2.172 265 Q HA 0.198 4.538 4.340 -0.000 0.000 0.200 265 Q C 2.152 177.940 176.000 -0.354 0.000 0.964 265 Q CA 1.171 56.557 55.803 -0.696 0.000 0.855 265 Q CB -0.307 28.290 28.738 -0.236 0.000 0.918 265 Q HN 0.618 nan 8.270 nan 0.000 0.444 266 M N -0.159 119.314 119.600 -0.212 0.000 2.419 266 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 266 M C 0.967 177.201 176.300 -0.110 0.000 1.082 266 M CA 1.015 56.263 55.300 -0.087 0.000 1.119 266 M CB 0.380 32.956 32.600 -0.040 0.000 1.398 266 M HN 0.130 nan 8.290 nan 0.000 0.453 267 L N -1.373 119.728 121.223 -0.204 0.000 2.965 267 L HA 0.216 4.556 4.340 -0.000 0.000 0.254 267 L C -0.029 176.862 176.870 0.035 0.000 1.220 267 L CA -0.389 54.307 54.840 -0.240 0.000 1.023 267 L CB -0.534 41.321 42.059 -0.340 0.000 1.355 267 L HN 0.199 nan 8.230 nan 0.000 0.545 268 H N -1.215 117.865 119.070 0.017 0.000 2.928 268 H HA -0.053 4.503 4.556 -0.000 0.000 0.338 268 H C 0.501 175.821 175.328 -0.014 0.000 1.047 268 H CA -0.193 55.847 56.048 -0.013 0.000 1.435 268 H CB 1.052 30.806 29.762 -0.014 0.000 1.428 268 H HN 0.044 nan 8.280 nan 0.000 0.590 269 Y N 0.741 121.087 120.300 0.076 0.000 2.145 269 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 269 Y C 1.430 176.700 175.900 -1.051 0.000 1.145 269 Y CA 1.292 59.185 58.100 -0.345 0.000 1.148 269 Y CB -0.031 38.333 38.460 -0.159 0.000 0.981 269 Y HN 0.637 nan 8.280 nan 0.000 0.507 270 D N 0.483 120.493 120.400 -0.650 0.000 2.358 270 D HA 0.029 4.669 4.640 -0.000 0.000 0.258 270 D C -1.928 174.180 176.300 -0.320 0.000 1.223 270 D CA -1.876 51.664 54.000 -0.767 0.000 0.886 270 D CB 1.280 41.912 40.800 -0.280 0.000 1.120 270 D HN 0.032 nan 8.370 nan 0.000 0.482 271 P HA -0.123 nan 4.420 nan 0.000 0.216 271 P C 0.939 178.251 177.300 0.020 0.000 1.150 271 P CA 0.801 63.879 63.100 -0.037 0.000 0.837 271 P CB 0.342 32.070 31.700 0.047 0.000 0.786 272 N N -0.442 118.275 118.700 0.028 0.000 2.149 272 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 272 N C 1.432 176.966 175.510 0.041 0.000 1.019 272 N CA 1.196 54.273 53.050 0.044 0.000 0.857 272 N CB -0.402 38.120 38.487 0.059 0.000 0.997 272 N HN 0.262 nan 8.380 nan 0.000 0.426 273 K N 0.306 120.717 120.400 0.020 0.000 2.314 273 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 273 K C 0.689 177.374 176.600 0.141 0.000 1.045 273 K CA -0.199 56.108 56.287 0.033 0.000 0.988 273 K CB 0.413 32.866 32.500 -0.078 0.000 0.783 273 K HN 0.107 nan 8.250 nan 0.000 0.484 274 R N 2.186 122.769 120.500 0.138 0.000 2.570 274 R HA 0.055 4.395 4.340 -0.000 0.000 0.277 274 R C 0.036 176.423 176.300 0.146 0.000 1.039 274 R CA -0.013 56.197 56.100 0.182 0.000 1.065 274 R CB 0.205 30.594 30.300 0.147 0.000 0.964 274 R HN 0.079 nan 8.270 nan 0.000 0.428 275 I N 3.545 124.194 120.570 0.131 0.000 2.752 275 I HA -0.076 4.094 4.170 -0.000 0.000 0.287 275 I C 0.324 176.514 176.117 0.122 0.000 1.188 275 I CA 0.460 61.832 61.300 0.120 0.000 1.427 275 I CB 0.760 38.822 38.000 0.103 0.000 1.365 275 I HN 0.827 nan 8.210 nan 0.000 0.585 276 S N 5.814 121.590 115.700 0.126 0.000 2.617 276 S HA 0.368 4.838 4.470 -0.000 0.000 0.269 276 S C 1.033 175.718 174.600 0.142 0.000 1.292 276 S CA -0.178 58.106 58.200 0.141 0.000 1.010 276 S CB 1.720 64.999 63.200 0.130 0.000 0.944 276 S HN 0.801 nan 8.310 nan 0.000 0.536 277 A N 1.933 124.848 122.820 0.159 0.000 1.933 277 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 277 A C 2.163 179.787 177.584 0.068 0.000 1.175 277 A CA 1.754 53.846 52.037 0.092 0.000 0.628 277 A CB -0.899 18.124 19.000 0.038 0.000 0.814 277 A HN 0.967 nan 8.150 nan 0.000 0.444 278 K N -0.205 120.249 120.400 0.090 0.000 2.009 278 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 278 K C 2.171 178.827 176.600 0.094 0.000 1.049 278 K CA 1.425 57.758 56.287 0.076 0.000 0.929 278 K CB -0.390 32.163 32.500 0.088 0.000 0.714 278 K HN 0.342 nan 8.250 nan 0.000 0.440 279 A N 0.997 123.885 122.820 0.114 0.000 1.933 279 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 279 A C 2.302 179.996 177.584 0.184 0.000 1.175 279 A CA 1.871 53.989 52.037 0.134 0.000 0.628 279 A CB -0.737 18.339 19.000 0.128 0.000 0.814 279 A HN 0.526 nan 8.150 nan 0.000 0.444 280 A N -0.281 122.653 122.820 0.191 0.000 2.019 280 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 280 A C 2.043 179.861 177.584 0.391 0.000 1.164 280 A CA 1.263 53.469 52.037 0.282 0.000 0.644 280 A CB -0.577 18.553 19.000 0.217 0.000 0.805 280 A HN 0.492 nan 8.150 nan 0.000 0.449 281 L N -1.153 120.200 121.223 0.217 0.000 2.187 281 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 281 L C 2.575 179.698 176.870 0.422 0.000 1.100 281 L CA 1.070 56.026 54.840 0.192 0.000 0.765 281 L CB -0.336 41.712 42.059 -0.019 0.000 0.904 281 L HN 0.439 nan 8.230 nan 0.000 0.437 282 A N -2.462 120.558 122.820 0.334 0.000 2.345 282 A HA -0.002 4.318 4.320 -0.000 0.000 0.225 282 A C 0.750 178.508 177.584 0.290 0.000 1.243 282 A CA -0.264 51.942 52.037 0.280 0.000 0.875 282 A CB -0.568 18.535 19.000 0.172 0.000 0.929 282 A HN 0.278 nan 8.150 nan 0.000 0.502 283 H N 0.965 120.237 119.070 0.337 0.000 2.848 283 H HA 0.092 4.648 4.556 -0.000 0.000 0.341 283 H C -1.772 173.669 175.328 0.189 0.000 1.060 283 H CA -1.105 55.087 56.048 0.240 0.000 1.444 283 H CB 1.194 31.088 29.762 0.219 0.000 1.446 283 H HN 0.030 nan 8.280 nan 0.000 0.583 284 P HA -0.178 nan 4.420 nan 0.000 0.220 284 P C 1.416 178.800 177.300 0.141 0.000 1.144 284 P CA 0.746 63.852 63.100 0.010 0.000 0.800 284 P CB -0.204 31.435 31.700 -0.101 0.000 0.772 285 F N -0.154 119.890 119.950 0.157 0.000 2.147 285 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 285 F C 1.360 176.964 175.800 -0.327 0.000 1.084 285 F CA 1.489 59.381 58.000 -0.181 0.000 1.268 285 F CB -0.723 37.972 39.000 -0.509 0.000 1.009 285 F HN -0.163 nan 8.300 nan 0.000 0.486 286 F N 0.872 120.816 119.950 -0.009 0.000 2.692 286 F HA 0.093 4.620 4.527 -0.000 0.000 0.303 286 F C 2.185 177.816 175.800 -0.282 0.000 1.114 286 F CA 0.210 58.045 58.000 -0.275 0.000 1.361 286 F CB -1.203 37.656 39.000 -0.235 0.000 1.063 286 F HN 0.172 nan 8.300 nan 0.000 0.550 287 Q N 0.534 120.302 119.800 -0.053 0.000 2.170 287 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 287 Q C 0.409 176.349 176.000 -0.100 0.000 0.976 287 Q CA 1.907 57.678 55.803 -0.054 0.000 0.858 287 Q CB -0.573 28.145 28.738 -0.033 0.000 0.907 287 Q HN 0.404 nan 8.270 nan 0.000 0.433 288 D N 0.604 120.919 120.400 -0.141 0.000 2.463 288 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 288 D C 0.108 176.303 176.300 -0.175 0.000 1.174 288 D CA -0.505 53.412 54.000 -0.139 0.000 0.829 288 D CB 0.148 40.876 40.800 -0.120 0.000 0.993 288 D HN 0.089 nan 8.370 nan 0.000 0.497 289 V N 1.559 121.335 119.914 -0.231 0.000 2.673 289 V HA 0.298 4.418 4.120 -0.000 0.000 0.303 289 V C 0.497 176.467 176.094 -0.207 0.000 1.046 289 V CA 0.816 62.957 62.300 -0.266 0.000 1.126 289 V CB 0.683 32.219 31.823 -0.478 0.000 0.934 289 V HN 0.599 nan 8.190 nan 0.000 0.487 290 T N 3.246 117.714 114.554 -0.143 0.000 2.724 290 T HA 0.501 4.851 4.350 -0.000 0.000 0.274 290 T C -0.417 174.251 174.700 -0.055 0.000 0.984 290 T CA -0.814 61.231 62.100 -0.091 0.000 1.024 290 T CB 1.547 70.372 68.868 -0.071 0.000 1.320 290 T HN 0.629 nan 8.240 nan 0.000 0.555 291 K N 2.089 122.472 120.400 -0.028 0.000 2.842 291 K HA 0.356 4.676 4.320 -0.000 0.000 0.176 291 K C -2.545 174.047 176.600 -0.013 0.000 1.080 291 K CA -1.644 54.641 56.287 -0.003 0.000 0.954 291 K CB 0.576 33.092 32.500 0.027 0.000 1.203 291 K HN 0.490 nan 8.250 nan 0.000 0.611 292 P HA 0.084 nan 4.420 nan 0.000 0.277 292 P C 0.088 177.376 177.300 -0.019 0.000 1.240 292 P CA -0.511 62.571 63.100 -0.029 0.000 0.798 292 P CB 1.196 32.869 31.700 -0.045 0.000 0.979 293 V N 3.552 123.466 119.914 0.000 0.000 2.999 293 V HA 0.040 4.160 4.120 -0.000 0.000 0.307 293 V C -1.689 174.425 176.094 0.034 0.000 1.084 293 V CA -0.817 61.491 62.300 0.014 0.000 1.155 293 V CB -0.601 31.230 31.823 0.014 0.000 0.975 293 V HN 0.664 nan 8.190 nan 0.000 0.490 294 P HA 0.014 nan 4.420 nan 0.000 0.267 294 P C 0.381 177.829 177.300 0.247 0.000 1.200 294 P CA 0.177 63.368 63.100 0.152 0.000 0.772 294 P CB 0.202 31.931 31.700 0.048 0.000 0.855 295 H N 2.132 121.313 119.070 0.185 0.000 2.556 295 H HA 0.167 4.723 4.556 -0.000 0.000 0.268 295 H C -0.107 175.289 175.328 0.115 0.000 0.996 295 H CA 0.420 56.536 56.048 0.114 0.000 1.157 295 H CB -0.390 29.419 29.762 0.079 0.000 1.355 295 H HN 0.245 nan 8.280 nan 0.000 0.597 296 L N 0.313 121.482 121.223 -0.090 0.000 2.388 296 L HA 0.592 4.932 4.340 -0.000 0.000 0.264 296 L C -0.067 176.821 176.870 0.031 0.000 0.998 296 L CA -0.858 53.913 54.840 -0.115 0.000 0.817 296 L CB 2.482 44.382 42.059 -0.265 0.000 1.338 296 L HN 0.065 nan 8.230 nan 0.000 0.414 297 R N 0.000 120.501 120.500 0.002 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 297 R CA 0.000 56.110 56.100 0.017 0.000 0.921 297 R CB 0.000 30.319 30.300 0.031 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535