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 3ejx_1_B DATA FIRST_RESID 25 DATA SEQUENCE GVLHFVKYHG LGNDFILVDN RDSSEPKITQ EQAAKLCDRN FGVGADGVIF DATA SEQUENCE AMPGVNGTDY AMRIFNSDGS EPEMCGNGVR CFARFIAELE NLQGKHSFTI DATA SEQUENCE HTGAGLIVPE IQDDGQVKVD MGTPILKAQD VPTKLSGNKG EAVVEAELVV DATA SEQUENCE DGVSWNVTCV SMGNPHCITF GKKGGPNLKV DDLNLPEIGP KFEHHEMFPA DATA SEQUENCE RTNTEFVEVL SRSHLKMRVW ERGAGATLAC GTGACALVVA AVLEGRADRK DATA SEQUENCE CTVDLPGGPL EIEWKQEDNH IYMTGPAEAV FYGSALLH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 25 G C 0.000 174.864 174.900 -0.060 0.000 0.946 25 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 26 V N 0.163 120.044 119.914 -0.055 0.000 2.686 26 V HA 0.665 4.782 4.120 -0.004 0.000 0.306 26 V C -0.989 175.019 176.094 -0.143 0.000 1.065 26 V CA -0.708 61.520 62.300 -0.119 0.000 0.894 26 V CB 1.700 33.423 31.823 -0.167 0.000 1.004 26 V HN 0.895 nan 8.190 nan 0.000 0.424 27 L N 4.730 125.886 121.223 -0.112 0.000 2.305 27 L HA 0.620 4.957 4.340 -0.004 0.000 0.284 27 L C -0.346 176.532 176.870 0.015 0.000 1.013 27 L CA 0.114 54.951 54.840 -0.005 0.000 0.819 27 L CB 0.969 43.073 42.059 0.075 0.000 1.227 27 L HN 0.634 nan 8.230 nan 0.000 0.417 28 H N 5.933 125.125 119.070 0.204 0.000 2.502 28 H HA 0.570 5.123 4.556 -0.005 0.000 0.327 28 H C -0.769 174.686 175.328 0.211 0.000 1.099 28 H CA 0.122 56.257 56.048 0.144 0.000 1.323 28 H CB 1.143 30.952 29.762 0.078 0.000 1.450 28 H HN 0.652 nan 8.280 nan 0.000 0.502 29 F N -0.751 119.264 119.950 0.109 0.000 2.779 29 F HA 0.578 5.103 4.527 -0.003 0.000 0.316 29 F C -1.908 173.829 175.800 -0.105 0.000 1.164 29 F CA -1.093 56.889 58.000 -0.031 0.000 0.924 29 F CB 0.683 39.605 39.000 -0.131 0.000 1.348 29 F HN 0.133 nan 8.300 nan 0.000 0.467 30 V N 1.593 121.424 119.914 -0.139 0.000 2.638 30 V HA 0.498 4.616 4.120 -0.004 0.000 0.306 30 V C -0.773 175.128 176.094 -0.323 0.000 1.052 30 V CA -0.841 61.208 62.300 -0.419 0.000 0.885 30 V CB 1.685 33.339 31.823 -0.281 0.000 0.999 30 V HN 0.782 nan 8.190 nan 0.000 0.424 31 K N 3.409 123.419 120.400 -0.651 0.000 2.234 31 K HA 0.577 4.895 4.320 -0.004 0.000 0.282 31 K C -1.571 174.755 176.600 -0.457 0.000 1.039 31 K CA 0.080 56.051 56.287 -0.525 0.000 0.928 31 K CB 0.500 32.407 32.500 -0.989 0.000 1.039 31 K HN 0.532 nan 8.250 nan 0.000 0.470 32 Y N 1.586 121.767 120.300 -0.198 0.000 2.634 32 Y HA 0.417 4.966 4.550 -0.001 0.000 0.340 32 Y C -0.532 175.387 175.900 0.032 0.000 1.058 32 Y CA -0.569 57.466 58.100 -0.108 0.000 1.081 32 Y CB 1.889 40.280 38.460 -0.115 0.000 1.295 32 Y HN 0.803 nan 8.280 nan 0.000 0.487 33 H N -1.652 117.533 119.070 0.191 0.000 3.038 33 H HA 0.711 5.264 4.556 -0.005 0.000 0.362 33 H C -1.146 174.279 175.328 0.160 0.000 1.167 33 H CA -1.373 54.750 56.048 0.126 0.000 1.197 33 H CB 1.561 31.335 29.762 0.020 0.000 1.840 33 H HN 0.816 nan 8.280 nan 0.000 0.540 34 G N 2.815 111.752 108.800 0.230 0.000 2.671 34 G HA2 0.491 4.449 3.960 -0.004 0.000 0.318 34 G HA3 0.491 4.449 3.960 -0.004 0.000 0.318 34 G C -0.078 174.962 174.900 0.233 0.000 1.250 34 G CA -0.972 44.223 45.100 0.160 0.000 1.028 34 G HN 0.954 nan 8.290 nan 0.000 0.501 35 L N 1.047 122.433 121.223 0.272 0.000 3.717 35 L HA -0.308 4.029 4.340 -0.004 0.000 0.414 35 L C 1.802 178.774 176.870 0.170 0.000 1.228 35 L CA 0.807 55.776 54.840 0.215 0.000 0.918 35 L CB -1.155 40.977 42.059 0.121 0.000 1.865 35 L HN 1.358 nan 8.230 nan 0.000 0.922 36 G N -0.771 108.172 108.800 0.238 0.000 2.217 36 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.246 36 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.246 36 G C 0.173 175.045 174.900 -0.046 0.000 0.990 36 G CA 0.359 45.431 45.100 -0.046 0.000 0.627 36 G HN 0.617 nan 8.290 nan 0.000 0.522 37 N N 1.923 120.634 118.700 0.019 0.000 2.415 37 N HA 0.341 5.079 4.740 -0.004 0.000 0.250 37 N C -0.643 174.694 175.510 -0.288 0.000 1.127 37 N CA 0.097 53.077 53.050 -0.115 0.000 0.945 37 N CB 0.242 38.778 38.487 0.082 0.000 1.196 37 N HN 0.483 nan 8.380 nan 0.000 0.499 38 D N 3.003 123.092 120.400 -0.517 0.000 2.163 38 D HA 0.288 4.926 4.640 -0.004 0.000 0.248 38 D C -0.648 175.100 176.300 -0.920 0.000 1.035 38 D CA -0.161 53.573 54.000 -0.444 0.000 0.872 38 D CB 0.954 41.643 40.800 -0.185 0.000 1.183 38 D HN 0.216 nan 8.370 nan 0.000 0.445 39 F N -0.471 119.459 119.950 -0.034 0.000 2.613 39 F HA 0.448 4.973 4.527 -0.004 0.000 0.314 39 F C 0.069 175.769 175.800 -0.167 0.000 1.075 39 F CA -1.220 56.713 58.000 -0.111 0.000 0.945 39 F CB 1.859 40.781 39.000 -0.129 0.000 1.310 39 F HN 0.113 nan 8.300 nan 0.000 0.467 40 I N 3.291 123.830 120.570 -0.052 0.000 2.307 40 I HA 0.265 4.433 4.170 -0.004 0.000 0.289 40 I C -1.124 174.830 176.117 -0.270 0.000 1.021 40 I CA -0.448 60.719 61.300 -0.222 0.000 1.224 40 I CB 0.811 38.562 38.000 -0.415 0.000 1.376 40 I HN 0.234 nan 8.210 nan 0.000 0.470 41 L N 8.027 129.062 121.223 -0.314 0.000 2.289 41 L HA 0.527 4.865 4.340 -0.004 0.000 0.285 41 L C -0.160 176.372 176.870 -0.562 0.000 1.049 41 L CA -0.384 54.077 54.840 -0.631 0.000 0.804 41 L CB 1.738 43.112 42.059 -1.142 0.000 1.195 41 L HN 0.377 nan 8.230 nan 0.000 0.428 42 V N 0.540 120.200 119.914 -0.425 0.000 2.656 42 V HA 0.555 4.673 4.120 -0.004 0.000 0.307 42 V C -0.805 175.375 176.094 0.144 0.000 1.051 42 V CA -0.731 61.523 62.300 -0.076 0.000 0.893 42 V CB 1.958 33.757 31.823 -0.041 0.000 0.999 42 V HN 0.724 nan 8.190 nan 0.000 0.426 43 D N 4.282 124.868 120.400 0.310 0.000 2.374 43 D HA 0.199 4.837 4.640 -0.004 0.000 0.240 43 D C 0.161 176.557 176.300 0.160 0.000 1.229 43 D CA 0.452 54.586 54.000 0.224 0.000 0.895 43 D CB 0.386 41.257 40.800 0.119 0.000 1.046 43 D HN 0.737 nan 8.370 nan 0.000 0.498 44 N N 3.524 122.318 118.700 0.156 0.000 2.338 44 N HA 0.090 4.828 4.740 -0.004 0.000 0.251 44 N C 0.794 176.373 175.510 0.114 0.000 1.199 44 N CA -0.127 53.017 53.050 0.156 0.000 0.879 44 N CB 0.256 38.877 38.487 0.224 0.000 1.159 44 N HN 0.355 nan 8.380 nan 0.000 0.514 45 R N 0.290 120.846 120.500 0.093 0.000 2.285 45 R HA -0.055 4.283 4.340 -0.004 0.000 0.213 45 R C 0.912 177.261 176.300 0.082 0.000 1.068 45 R CA 1.129 57.292 56.100 0.105 0.000 1.004 45 R CB 0.105 30.462 30.300 0.095 0.000 0.873 45 R HN 0.345 nan 8.270 nan 0.000 0.467 46 D N -0.976 119.463 120.400 0.065 0.000 2.339 46 D HA -0.008 4.630 4.640 -0.004 0.000 0.217 46 D C 0.135 176.460 176.300 0.043 0.000 1.050 46 D CA 0.179 54.208 54.000 0.049 0.000 0.856 46 D CB 0.496 41.322 40.800 0.044 0.000 0.922 46 D HN -0.049 nan 8.370 nan 0.000 0.518 47 S N -0.990 114.738 115.700 0.047 0.000 2.547 47 S HA 0.260 4.728 4.470 -0.004 0.000 0.270 47 S C -0.097 174.517 174.600 0.023 0.000 1.150 47 S CA -0.419 57.799 58.200 0.030 0.000 0.850 47 S CB 1.611 64.825 63.200 0.024 0.000 1.118 47 S HN -0.078 nan 8.310 nan 0.000 0.461 48 S N 1.422 117.129 115.700 0.011 0.000 2.603 48 S HA 0.178 4.646 4.470 -0.004 0.000 0.220 48 S C 0.361 174.946 174.600 -0.024 0.000 0.967 48 S CA 0.430 58.632 58.200 0.004 0.000 0.920 48 S CB -0.344 62.858 63.200 0.004 0.000 0.773 48 S HN 0.668 nan 8.310 nan 0.000 0.529 49 E N 1.485 121.664 120.200 -0.035 0.000 2.171 49 E HA 0.431 4.779 4.350 -0.004 0.000 0.271 49 E C -2.855 173.666 176.600 -0.133 0.000 0.916 49 E CA -2.801 53.559 56.400 -0.066 0.000 0.774 49 E CB 1.281 30.964 29.700 -0.029 0.000 1.128 49 E HN 0.090 nan 8.360 nan 0.000 0.403 50 P HA -0.035 nan 4.420 nan 0.000 0.264 50 P C -0.234 176.936 177.300 -0.217 0.000 1.183 50 P CA 0.191 62.933 63.100 -0.597 0.000 0.763 50 P CB 0.602 31.683 31.700 -1.031 0.000 0.807 51 K N 2.346 122.717 120.400 -0.048 0.000 2.280 51 K HA -0.068 4.249 4.320 -0.004 0.000 0.202 51 K C 1.129 177.815 176.600 0.144 0.000 1.047 51 K CA 1.051 57.403 56.287 0.108 0.000 0.942 51 K CB -0.396 32.224 32.500 0.199 0.000 0.739 51 K HN 0.546 nan 8.250 nan 0.000 0.457 52 I N -3.052 117.647 120.570 0.215 0.000 3.108 52 I HA 0.303 4.470 4.170 -0.004 0.000 0.312 52 I C 0.036 176.318 176.117 0.275 0.000 1.095 52 I CA -1.224 60.219 61.300 0.238 0.000 1.000 52 I CB 1.977 40.148 38.000 0.286 0.000 1.229 52 I HN -0.199 nan 8.210 nan 0.000 0.454 53 T N -0.600 114.069 114.554 0.191 0.000 2.847 53 T HA 0.310 4.657 4.350 -0.004 0.000 0.279 53 T C 0.659 175.389 174.700 0.051 0.000 0.984 53 T CA -0.326 61.838 62.100 0.107 0.000 0.988 53 T CB 1.487 70.372 68.868 0.028 0.000 1.040 53 T HN 0.789 nan 8.240 nan 0.000 0.528 54 Q N -0.077 119.551 119.800 -0.288 0.000 2.124 54 Q HA -0.126 4.212 4.340 -0.004 0.000 0.202 54 Q C 2.119 178.014 176.000 -0.176 0.000 0.977 54 Q CA 1.572 57.044 55.803 -0.552 0.000 0.850 54 Q CB -0.141 28.172 28.738 -0.709 0.000 0.901 54 Q HN 0.734 nan 8.270 nan 0.000 0.429 55 E N 0.753 120.894 120.200 -0.099 0.000 2.072 55 E HA -0.180 4.168 4.350 -0.004 0.000 0.191 55 E C 1.854 178.463 176.600 0.015 0.000 0.985 55 E CA 1.099 57.477 56.400 -0.037 0.000 0.801 55 E CB -0.015 29.669 29.700 -0.027 0.000 0.750 55 E HN 0.336 nan 8.360 nan 0.000 0.452 56 Q N -0.174 119.656 119.800 0.050 0.000 2.119 56 Q HA -0.051 4.287 4.340 -0.004 0.000 0.201 56 Q C 2.199 178.258 176.000 0.100 0.000 0.972 56 Q CA 1.243 57.098 55.803 0.087 0.000 0.847 56 Q CB -0.176 28.627 28.738 0.108 0.000 0.903 56 Q HN 0.305 nan 8.270 nan 0.000 0.433 57 A N 1.230 124.139 122.820 0.148 0.000 1.877 57 A HA -0.168 4.149 4.320 -0.004 0.000 0.216 57 A C 2.315 179.951 177.584 0.087 0.000 1.186 57 A CA 1.668 53.810 52.037 0.174 0.000 0.620 57 A CB -0.865 18.369 19.000 0.389 0.000 0.822 57 A HN 0.405 nan 8.150 nan 0.000 0.443 58 A N -0.341 122.513 122.820 0.057 0.000 1.908 58 A HA -0.171 4.146 4.320 -0.004 0.000 0.218 58 A C 2.113 179.717 177.584 0.033 0.000 1.181 58 A CA 1.871 53.926 52.037 0.031 0.000 0.627 58 A CB -0.365 18.639 19.000 0.008 0.000 0.818 58 A HN 0.382 nan 8.150 nan 0.000 0.445 59 K N -0.177 120.247 120.400 0.040 0.000 2.026 59 K HA -0.027 4.291 4.320 -0.004 0.000 0.208 59 K C 1.901 178.537 176.600 0.060 0.000 1.048 59 K CA 1.171 57.490 56.287 0.053 0.000 0.929 59 K CB -0.736 31.808 32.500 0.072 0.000 0.713 59 K HN 0.551 nan 8.250 nan 0.000 0.439 60 L N 0.396 121.642 121.223 0.039 0.000 2.131 60 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 60 L C 2.415 179.264 176.870 -0.034 0.000 1.092 60 L CA 0.759 55.593 54.840 -0.010 0.000 0.759 60 L CB -0.375 41.642 42.059 -0.070 0.000 0.903 60 L HN 0.145 nan 8.230 nan 0.000 0.435 61 C N -0.798 118.491 119.300 -0.019 0.000 2.500 61 C HA -0.041 4.416 4.460 -0.004 0.000 0.273 61 C C 1.256 176.240 174.990 -0.010 0.000 1.428 61 C CA -0.804 58.194 59.018 -0.034 0.000 1.766 61 C CB -1.075 26.650 27.740 -0.025 0.000 1.817 61 C HN 0.386 nan 8.230 nan 0.000 0.543 62 D N 0.844 121.263 120.400 0.031 0.000 2.458 62 D HA -0.014 4.623 4.640 -0.004 0.000 0.243 62 D C 0.989 177.309 176.300 0.033 0.000 1.146 62 D CA 0.258 54.297 54.000 0.066 0.000 0.877 62 D CB 0.555 41.452 40.800 0.161 0.000 1.176 62 D HN 0.411 nan 8.370 nan 0.000 0.461 63 R N 2.886 123.385 120.500 -0.001 0.000 2.153 63 R HA -0.023 4.314 4.340 -0.004 0.000 0.218 63 R C 1.334 177.583 176.300 -0.085 0.000 1.072 63 R CA 0.643 56.720 56.100 -0.040 0.000 0.990 63 R CB 0.221 30.490 30.300 -0.051 0.000 0.889 63 R HN 0.498 nan 8.270 nan 0.000 0.452 64 N N -0.451 118.156 118.700 -0.155 0.000 2.482 64 N HA 0.029 4.766 4.740 -0.004 0.000 0.179 64 N C 1.066 176.322 175.510 -0.423 0.000 1.039 64 N CA 0.841 53.674 53.050 -0.361 0.000 0.884 64 N CB 0.226 38.352 38.487 -0.603 0.000 1.113 64 N HN 0.131 nan 8.380 nan 0.000 0.440 65 F N 0.651 120.600 119.950 -0.003 0.000 2.746 65 F HA 0.348 4.874 4.527 -0.003 0.000 0.297 65 F C 1.687 177.497 175.800 0.018 0.000 1.113 65 F CA -0.331 57.671 58.000 0.003 0.000 1.367 65 F CB 0.576 39.572 39.000 -0.006 0.000 1.111 65 F HN -0.070 nan 8.300 nan 0.000 0.590 66 G N -0.533 108.353 108.800 0.144 0.000 3.257 66 G HA2 0.360 4.318 3.960 -0.004 0.000 0.205 66 G HA3 0.360 4.318 3.960 -0.004 0.000 0.205 66 G C 0.485 175.414 174.900 0.049 0.000 1.234 66 G CA -0.153 45.006 45.100 0.098 0.000 0.918 66 G HN -0.218 nan 8.290 nan 0.000 0.602 67 V N 0.530 120.453 119.914 0.014 0.000 2.407 67 V HA 0.349 4.466 4.120 -0.004 0.000 0.245 67 V C 1.473 177.585 176.094 0.031 0.000 1.041 67 V CA 1.726 64.043 62.300 0.029 0.000 1.040 67 V CB -0.838 30.910 31.823 -0.125 0.000 0.671 67 V HN 1.928 nan 8.190 nan 0.000 0.455 68 G N -0.209 108.579 108.800 -0.020 0.000 3.436 68 G HA2 0.456 4.414 3.960 -0.004 0.000 0.685 68 G HA3 0.456 4.414 3.960 -0.004 0.000 0.685 68 G C -0.581 174.279 174.900 -0.065 0.000 1.039 68 G CA -0.200 44.882 45.100 -0.031 0.000 0.879 68 G HN 1.380 nan 8.290 nan 0.000 0.478 69 A N 1.872 124.629 122.820 -0.105 0.000 2.544 69 A HA 0.786 5.104 4.320 -0.004 0.000 0.291 69 A C 0.295 177.757 177.584 -0.204 0.000 1.055 69 A CA 0.334 52.265 52.037 -0.177 0.000 0.651 69 A CB 0.631 19.521 19.000 -0.183 0.000 1.296 69 A HN 0.465 nan 8.150 nan 0.000 0.431 70 D N -0.130 120.058 120.400 -0.354 0.000 2.348 70 D HA 0.380 5.017 4.640 -0.004 0.000 0.211 70 D C 0.792 177.013 176.300 -0.132 0.000 0.998 70 D CA 1.981 55.799 54.000 -0.303 0.000 0.873 70 D CB 0.790 41.315 40.800 -0.459 0.000 0.925 70 D HN 1.094 nan 8.370 nan 0.000 0.524 71 G N -0.966 107.792 108.800 -0.070 0.000 2.356 71 G HA2 0.382 4.340 3.960 -0.004 0.000 0.294 71 G HA3 0.382 4.340 3.960 -0.004 0.000 0.294 71 G C -1.829 173.167 174.900 0.161 0.000 1.423 71 G CA -0.605 44.602 45.100 0.179 0.000 0.806 71 G HN -0.088 nan 8.290 nan 0.000 0.527 72 V N 0.750 120.692 119.914 0.047 0.000 2.448 72 V HA 0.612 4.729 4.120 -0.004 0.000 0.295 72 V C -0.171 175.668 176.094 -0.425 0.000 1.025 72 V CA -0.552 61.608 62.300 -0.234 0.000 0.859 72 V CB 1.413 33.046 31.823 -0.318 0.000 0.988 72 V HN 0.609 nan 8.190 nan 0.000 0.431 73 I N 4.759 125.013 120.570 -0.528 0.000 2.433 73 I HA 0.517 4.684 4.170 -0.004 0.000 0.292 73 I C -1.132 174.646 176.117 -0.565 0.000 1.001 73 I CA -0.318 60.711 61.300 -0.451 0.000 1.119 73 I CB 1.807 39.608 38.000 -0.332 0.000 1.289 73 I HN 0.429 nan 8.210 nan 0.000 0.438 74 F N 4.317 124.188 119.950 -0.132 0.000 2.436 74 F HA 0.596 5.122 4.527 -0.003 0.000 0.340 74 F C 0.541 176.380 175.800 0.066 0.000 1.113 74 F CA -0.774 57.178 58.000 -0.080 0.000 1.022 74 F CB 1.616 40.542 39.000 -0.124 0.000 1.128 74 F HN 0.396 nan 8.300 nan 0.000 0.466 75 A N 6.310 129.218 122.820 0.147 0.000 2.316 75 A HA 0.701 5.019 4.320 -0.004 0.000 0.311 75 A C -0.169 177.530 177.584 0.191 0.000 1.339 75 A CA -0.558 51.509 52.037 0.050 0.000 0.960 75 A CB -0.106 18.619 19.000 -0.459 0.000 1.152 75 A HN 0.731 nan 8.150 nan 0.000 0.547 76 M N 3.193 122.976 119.600 0.304 0.000 2.811 76 M HA 0.476 4.954 4.480 -0.004 0.000 0.303 76 M C -2.544 173.920 176.300 0.272 0.000 1.227 76 M CA -2.371 53.065 55.300 0.226 0.000 0.874 76 M CB 1.058 33.757 32.600 0.165 0.000 1.681 76 M HN 0.293 nan 8.290 nan 0.000 0.500 77 P HA 0.084 nan 4.420 nan 0.000 0.269 77 P C 0.039 177.405 177.300 0.110 0.000 1.209 77 P CA 0.048 63.232 63.100 0.139 0.000 0.776 77 P CB 0.087 31.829 31.700 0.070 0.000 0.876 78 G N 1.083 109.906 108.800 0.038 0.000 2.630 78 G HA2 0.339 4.296 3.960 -0.004 0.000 0.236 78 G HA3 0.339 4.296 3.960 -0.004 0.000 0.236 78 G C -0.683 174.202 174.900 -0.024 0.000 1.248 78 G CA -0.229 44.875 45.100 0.007 0.000 0.844 78 G HN 0.389 nan 8.290 nan 0.000 0.588 79 V N 2.223 122.100 119.914 -0.061 0.000 2.588 79 V HA 0.305 4.423 4.120 -0.004 0.000 0.304 79 V C -0.079 175.920 176.094 -0.160 0.000 1.042 79 V CA -0.952 61.238 62.300 -0.183 0.000 0.877 79 V CB 1.628 33.156 31.823 -0.492 0.000 0.996 79 V HN 0.908 nan 8.190 nan 0.000 0.425 80 N N 3.891 122.517 118.700 -0.122 0.000 2.714 80 N HA -0.220 4.517 4.740 -0.004 0.000 0.252 80 N C 1.129 176.614 175.510 -0.042 0.000 1.014 80 N CA 1.568 54.573 53.050 -0.076 0.000 0.735 80 N CB -0.930 37.509 38.487 -0.080 0.000 0.924 80 N HN 1.571 nan 8.380 nan 0.000 0.540 81 G N -2.327 106.450 108.800 -0.039 0.000 2.217 81 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.246 81 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.246 81 G C 0.340 175.229 174.900 -0.018 0.000 0.990 81 G CA 1.009 46.094 45.100 -0.025 0.000 0.627 81 G HN 1.102 nan 8.290 nan 0.000 0.522 82 T N -1.189 113.361 114.554 -0.007 0.000 2.860 82 T HA 0.473 4.821 4.350 -0.004 0.000 0.299 82 T C 1.063 175.741 174.700 -0.037 0.000 1.045 82 T CA 0.493 62.605 62.100 0.019 0.000 1.071 82 T CB 1.260 70.175 68.868 0.078 0.000 0.985 82 T HN -0.006 nan 8.240 nan 0.000 0.537 83 D N 0.470 120.846 120.400 -0.039 0.000 2.117 83 D HA 0.044 4.682 4.640 -0.004 0.000 0.197 83 D C 0.082 176.019 176.300 -0.605 0.000 0.987 83 D CA 1.744 55.581 54.000 -0.271 0.000 0.829 83 D CB -0.068 40.693 40.800 -0.064 0.000 0.961 83 D HN 0.694 nan 8.370 nan 0.000 0.460 84 Y N -1.519 118.858 120.300 0.128 0.000 2.744 84 Y HA 0.559 5.107 4.550 -0.003 0.000 0.330 84 Y C -0.562 175.411 175.900 0.122 0.000 1.263 84 Y CA -1.377 56.812 58.100 0.149 0.000 1.065 84 Y CB 1.448 40.070 38.460 0.270 0.000 1.306 84 Y HN -0.202 nan 8.280 nan 0.000 0.459 85 A N 1.376 124.405 122.820 0.348 0.000 2.454 85 A HA 0.868 5.186 4.320 -0.004 0.000 0.302 85 A C -1.515 176.179 177.584 0.184 0.000 1.079 85 A CA -0.783 51.386 52.037 0.221 0.000 0.731 85 A CB 1.970 21.109 19.000 0.233 0.000 1.299 85 A HN 0.738 nan 8.150 nan 0.000 0.413 86 M N 1.487 121.096 119.600 0.014 0.000 2.393 86 M HA 0.608 5.085 4.480 -0.004 0.000 0.299 86 M C -1.235 175.075 176.300 0.016 0.000 1.103 86 M CA -0.324 54.986 55.300 0.017 0.000 0.910 86 M CB 1.687 34.072 32.600 -0.358 0.000 1.659 86 M HN 0.816 nan 8.290 nan 0.000 0.445 87 R N 3.887 124.439 120.500 0.088 0.000 2.750 87 R HA 0.783 5.121 4.340 -0.004 0.000 0.281 87 R C -1.434 174.904 176.300 0.064 0.000 0.972 87 R CA -0.802 55.317 56.100 0.032 0.000 0.912 87 R CB 3.003 33.275 30.300 -0.047 0.000 1.187 87 R HN 0.851 nan 8.270 nan 0.000 0.464 88 I N 1.368 121.940 120.570 0.003 0.000 2.802 88 I HA 0.487 4.655 4.170 -0.004 0.000 0.298 88 I C -1.630 174.581 176.117 0.156 0.000 1.176 88 I CA -0.737 60.558 61.300 -0.008 0.000 1.025 88 I CB 2.001 39.967 38.000 -0.055 0.000 1.243 88 I HN 0.562 nan 8.210 nan 0.000 0.424 89 F N 5.183 125.233 119.950 0.167 0.000 2.467 89 F HA 0.453 4.978 4.527 -0.004 0.000 0.336 89 F C 0.502 176.350 175.800 0.080 0.000 1.123 89 F CA -1.129 56.950 58.000 0.132 0.000 0.964 89 F CB 1.636 40.746 39.000 0.184 0.000 1.136 89 F HN 0.485 nan 8.300 nan 0.000 0.447 90 N N 0.654 119.499 118.700 0.242 0.000 2.326 90 N HA -0.031 4.707 4.740 -0.004 0.000 0.239 90 N C 1.099 176.669 175.510 0.101 0.000 1.301 90 N CA 0.297 53.426 53.050 0.132 0.000 0.909 90 N CB 1.053 39.576 38.487 0.061 0.000 1.156 90 N HN 0.642 nan 8.380 nan 0.000 0.462 91 S N -0.565 115.159 115.700 0.040 0.000 2.469 91 S HA -0.162 4.305 4.470 -0.004 0.000 0.238 91 S C 0.877 175.485 174.600 0.013 0.000 0.998 91 S CA 1.031 59.238 58.200 0.012 0.000 0.957 91 S CB -0.158 63.020 63.200 -0.037 0.000 0.764 91 S HN 0.719 nan 8.310 nan 0.000 0.514 92 D N 0.261 120.668 120.400 0.010 0.000 2.339 92 D HA 0.221 4.859 4.640 -0.004 0.000 0.217 92 D C 1.424 177.723 176.300 -0.002 0.000 1.050 92 D CA 0.632 54.637 54.000 0.008 0.000 0.856 92 D CB -0.419 40.389 40.800 0.014 0.000 0.922 92 D HN 0.539 nan 8.370 nan 0.000 0.518 93 G N 0.541 109.343 108.800 0.004 0.000 2.217 93 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.246 93 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.246 93 G C 0.471 175.300 174.900 -0.117 0.000 0.990 93 G CA 0.429 45.491 45.100 -0.064 0.000 0.627 93 G HN 0.796 nan 8.290 nan 0.000 0.522 94 S N -0.221 115.460 115.700 -0.033 0.000 2.593 94 S HA 0.511 4.979 4.470 -0.004 0.000 0.269 94 S C 0.039 174.676 174.600 0.060 0.000 1.334 94 S CA 0.390 58.578 58.200 -0.021 0.000 1.015 94 S CB 2.022 65.224 63.200 0.004 0.000 0.912 94 S HN 0.683 nan 8.310 nan 0.000 0.541 95 E N 2.218 122.467 120.200 0.082 0.000 2.102 95 E HA 0.393 4.741 4.350 -0.004 0.000 0.263 95 E C -2.323 174.346 176.600 0.115 0.000 0.894 95 E CA -2.234 54.296 56.400 0.217 0.000 0.746 95 E CB 0.777 30.651 29.700 0.291 0.000 1.129 95 E HN 0.571 nan 8.360 nan 0.000 0.416 96 P HA 0.108 nan 4.420 nan 0.000 0.278 96 P C -0.133 177.174 177.300 0.011 0.000 1.266 96 P CA -0.241 62.874 63.100 0.025 0.000 0.807 96 P CB 0.999 32.704 31.700 0.008 0.000 1.094 97 E N -0.203 119.984 120.200 -0.022 0.000 2.474 97 E HA 0.170 4.518 4.350 -0.004 0.000 0.194 97 E C 0.711 177.268 176.600 -0.072 0.000 1.041 97 E CA 0.451 56.827 56.400 -0.042 0.000 0.874 97 E CB 0.042 29.714 29.700 -0.046 0.000 0.914 97 E HN 0.314 nan 8.360 nan 0.000 0.498 98 M N -0.100 119.460 119.600 -0.068 0.000 2.895 98 M HA 0.311 4.788 4.480 -0.004 0.000 0.271 98 M C -2.020 174.225 176.300 -0.091 0.000 1.174 98 M CA -0.833 54.408 55.300 -0.098 0.000 0.816 98 M CB 2.266 34.807 32.600 -0.099 0.000 1.647 98 M HN 0.065 nan 8.290 nan 0.000 0.506 99 C N 0.573 119.795 119.300 -0.131 0.000 2.928 99 C HA 0.612 5.070 4.460 -0.004 0.000 0.396 99 C C 1.156 176.052 174.990 -0.157 0.000 1.052 99 C CA 0.208 59.142 59.018 -0.139 0.000 1.251 99 C CB 0.418 28.017 27.740 -0.235 0.000 1.684 99 C HN 1.083 nan 8.230 nan 0.000 0.501 100 G N 3.644 112.387 108.800 -0.095 0.000 2.414 100 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.215 100 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.215 100 G C 1.309 176.169 174.900 -0.066 0.000 1.188 100 G CA 0.982 46.034 45.100 -0.081 0.000 0.783 100 G HN 0.772 nan 8.290 nan 0.000 0.537 101 N N 1.274 119.964 118.700 -0.017 0.000 2.166 101 N HA -0.095 4.642 4.740 -0.004 0.000 0.186 101 N C 2.325 177.800 175.510 -0.060 0.000 1.019 101 N CA 1.317 54.394 53.050 0.046 0.000 0.856 101 N CB -0.676 37.934 38.487 0.204 0.000 0.993 101 N HN 0.327 nan 8.380 nan 0.000 0.426 102 G N 0.538 109.147 108.800 -0.318 0.000 2.408 102 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.217 102 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.217 102 G C 1.598 176.310 174.900 -0.313 0.000 1.150 102 G CA 0.461 45.180 45.100 -0.635 0.000 0.776 102 G HN 0.265 nan 8.290 nan 0.000 0.542 103 V N 0.385 120.164 119.914 -0.225 0.000 2.667 103 V HA 0.007 4.125 4.120 -0.004 0.000 0.252 103 V C 2.819 178.876 176.094 -0.062 0.000 1.065 103 V CA 1.424 63.623 62.300 -0.169 0.000 1.083 103 V CB -0.346 31.352 31.823 -0.208 0.000 0.692 103 V HN 0.345 nan 8.190 nan 0.000 0.468 104 R N -1.162 119.306 120.500 -0.052 0.000 2.073 104 R HA -0.126 4.212 4.340 -0.004 0.000 0.229 104 R C 2.312 178.587 176.300 -0.042 0.000 1.120 104 R CA 1.688 57.785 56.100 -0.005 0.000 0.967 104 R CB -0.759 29.549 30.300 0.013 0.000 0.862 104 R HN 0.511 nan 8.270 nan 0.000 0.436 105 C N 0.227 119.459 119.300 -0.114 0.000 2.429 105 C HA -0.099 4.359 4.460 -0.004 0.000 0.277 105 C C 2.387 177.119 174.990 -0.431 0.000 1.262 105 C CA 0.191 59.018 59.018 -0.318 0.000 1.733 105 C CB -1.036 26.535 27.740 -0.282 0.000 2.010 105 C HN 0.419 nan 8.230 nan 0.000 0.483 106 F N 2.422 122.134 119.950 -0.396 0.000 2.091 106 F HA -0.168 4.357 4.527 -0.003 0.000 0.299 106 F C 2.373 177.990 175.800 -0.305 0.000 1.103 106 F CA 1.691 59.496 58.000 -0.324 0.000 1.228 106 F CB -0.618 38.220 39.000 -0.271 0.000 0.984 106 F HN 0.171 nan 8.300 nan 0.000 0.477 107 A N 0.621 123.506 122.820 0.109 0.000 1.877 107 A HA -0.184 4.134 4.320 -0.004 0.000 0.216 107 A C 2.321 179.891 177.584 -0.022 0.000 1.186 107 A CA 1.588 53.645 52.037 0.032 0.000 0.620 107 A CB -0.591 18.565 19.000 0.260 0.000 0.822 107 A HN 0.330 nan 8.150 nan 0.000 0.443 108 R N -1.374 119.112 120.500 -0.023 0.000 2.096 108 R HA -0.078 4.259 4.340 -0.004 0.000 0.235 108 R C 1.990 178.286 176.300 -0.007 0.000 1.127 108 R CA 1.375 57.491 56.100 0.026 0.000 0.968 108 R CB -1.273 29.076 30.300 0.083 0.000 0.861 108 R HN 0.703 nan 8.270 nan 0.000 0.440 109 F N 1.310 121.002 119.950 -0.431 0.000 2.075 109 F HA -0.221 4.303 4.527 -0.005 0.000 0.297 109 F C 2.083 177.677 175.800 -0.344 0.000 1.113 109 F CA 1.141 58.906 58.000 -0.392 0.000 1.218 109 F CB 0.007 38.602 39.000 -0.675 0.000 0.984 109 F HN -0.170 nan 8.300 nan 0.000 0.472 110 I N 1.162 121.385 120.570 -0.579 0.000 2.163 110 I HA -0.303 3.864 4.170 -0.004 0.000 0.243 110 I C 2.865 178.750 176.117 -0.386 0.000 1.085 110 I CA 1.532 62.399 61.300 -0.722 0.000 1.347 110 I CB -2.136 35.264 38.000 -0.999 0.000 1.044 110 I HN 0.274 nan 8.210 nan 0.000 0.408 111 A N 0.144 122.853 122.820 -0.185 0.000 1.917 111 A HA -0.228 4.089 4.320 -0.004 0.000 0.219 111 A C 2.302 179.852 177.584 -0.058 0.000 1.182 111 A CA 1.670 53.693 52.037 -0.023 0.000 0.633 111 A CB -0.520 18.538 19.000 0.096 0.000 0.819 111 A HN 0.386 nan 8.150 nan 0.000 0.448 112 E N -0.115 120.051 120.200 -0.056 0.000 2.072 112 E HA -0.112 4.236 4.350 -0.004 0.000 0.191 112 E C 2.087 178.628 176.600 -0.100 0.000 0.985 112 E CA 1.008 57.399 56.400 -0.014 0.000 0.801 112 E CB -0.288 29.475 29.700 0.105 0.000 0.750 112 E HN 0.690 nan 8.360 nan 0.000 0.452 113 L N 0.771 121.847 121.223 -0.245 0.000 2.093 113 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 113 L C 1.767 178.537 176.870 -0.166 0.000 1.085 113 L CA 1.005 55.684 54.840 -0.268 0.000 0.755 113 L CB -0.175 41.599 42.059 -0.475 0.000 0.904 113 L HN -0.044 nan 8.230 nan 0.000 0.435 114 E N -0.133 119.980 120.200 -0.144 0.000 2.465 114 E HA -0.007 4.341 4.350 -0.004 0.000 0.195 114 E C -0.109 176.456 176.600 -0.058 0.000 1.028 114 E CA -0.147 56.206 56.400 -0.077 0.000 0.899 114 E CB -0.172 29.504 29.700 -0.039 0.000 1.032 114 E HN 0.387 nan 8.360 nan 0.000 0.468 115 N N 1.272 119.938 118.700 -0.057 0.000 2.725 115 N HA -0.197 4.541 4.740 -0.004 0.000 0.251 115 N C -0.933 174.550 175.510 -0.046 0.000 1.031 115 N CA 0.010 53.039 53.050 -0.035 0.000 0.720 115 N CB -1.001 37.473 38.487 -0.022 0.000 0.930 115 N HN 0.169 nan 8.380 nan 0.000 0.543 116 L N 1.789 122.956 121.223 -0.093 0.000 2.257 116 L HA 0.310 4.648 4.340 -0.004 0.000 0.290 116 L C 0.337 177.174 176.870 -0.055 0.000 1.044 116 L CA -0.480 54.213 54.840 -0.246 0.000 0.810 116 L CB 1.423 43.148 42.059 -0.556 0.000 1.193 116 L HN 0.130 nan 8.230 nan 0.000 0.425 117 Q N 2.647 122.509 119.800 0.104 0.000 2.245 117 Q HA 0.597 4.935 4.340 -0.004 0.000 0.256 117 Q C 0.600 176.750 176.000 0.249 0.000 0.942 117 Q CA 0.049 55.944 55.803 0.154 0.000 0.896 117 Q CB 2.107 30.908 28.738 0.106 0.000 1.272 117 Q HN 0.823 nan 8.270 nan 0.000 0.442 118 G N 2.266 111.171 108.800 0.176 0.000 2.598 118 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.244 118 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.244 118 G C -0.407 174.587 174.900 0.157 0.000 1.302 118 G CA -0.059 45.118 45.100 0.127 0.000 0.903 118 G HN 0.650 nan 8.290 nan 0.000 0.575 119 K N 0.753 121.153 120.400 0.001 0.000 2.451 119 K HA 0.381 4.698 4.320 -0.004 0.000 0.280 119 K C -0.277 176.153 176.600 -0.284 0.000 1.020 119 K CA 0.248 56.493 56.287 -0.070 0.000 1.008 119 K CB -0.029 32.412 32.500 -0.098 0.000 0.917 119 K HN 0.657 nan 8.250 nan 0.000 0.478 120 H N 0.866 119.870 119.070 -0.110 0.000 3.112 120 H HA 0.149 4.703 4.556 -0.004 0.000 0.347 120 H C -1.222 173.833 175.328 -0.453 0.000 1.188 120 H CA -0.728 55.151 56.048 -0.282 0.000 1.240 120 H CB 1.924 31.497 29.762 -0.316 0.000 1.920 120 H HN 0.792 nan 8.280 nan 0.000 0.535 121 S N 1.962 117.402 115.700 -0.434 0.000 2.566 121 S HA 0.855 5.323 4.470 -0.004 0.000 0.298 121 S C -1.040 173.219 174.600 -0.568 0.000 1.083 121 S CA -0.704 57.275 58.200 -0.368 0.000 0.978 121 S CB 1.806 64.939 63.200 -0.112 0.000 1.073 121 S HN 0.320 nan 8.310 nan 0.000 0.491 122 F N -0.002 120.032 119.950 0.140 0.000 2.599 122 F HA 0.588 5.113 4.527 -0.004 0.000 0.311 122 F C 0.294 176.165 175.800 0.118 0.000 1.076 122 F CA -0.821 57.280 58.000 0.168 0.000 0.937 122 F CB 2.182 41.347 39.000 0.276 0.000 1.282 122 F HN 0.725 nan 8.300 nan 0.000 0.460 123 T N 0.459 115.186 114.554 0.288 0.000 2.799 123 T HA 0.799 5.147 4.350 -0.004 0.000 0.286 123 T C -0.602 174.199 174.700 0.168 0.000 0.973 123 T CA -0.460 61.741 62.100 0.169 0.000 1.035 123 T CB 0.750 69.682 68.868 0.107 0.000 0.932 123 T HN 0.484 nan 8.240 nan 0.000 0.469 124 I N 2.706 123.326 120.570 0.084 0.000 2.466 124 I HA 0.269 4.437 4.170 -0.004 0.000 0.289 124 I C -0.292 175.827 176.117 0.003 0.000 1.026 124 I CA -1.102 60.203 61.300 0.009 0.000 1.078 124 I CB 1.836 39.707 38.000 -0.215 0.000 1.249 124 I HN 0.776 nan 8.210 nan 0.000 0.429 125 H N 5.214 124.265 119.070 -0.031 0.000 2.646 125 H HA 0.526 5.079 4.556 -0.004 0.000 0.325 125 H C -0.299 174.994 175.328 -0.059 0.000 1.075 125 H CA 0.075 56.105 56.048 -0.030 0.000 1.421 125 H CB 0.961 30.721 29.762 -0.004 0.000 1.461 125 H HN 0.720 nan 8.280 nan 0.000 0.525 126 T N 0.419 114.577 114.554 -0.660 0.000 2.812 126 T HA 0.353 4.701 4.350 -0.004 0.000 0.294 126 T C 1.321 175.726 174.700 -0.492 0.000 1.159 126 T CA -0.528 61.299 62.100 -0.455 0.000 1.008 126 T CB 1.029 69.732 68.868 -0.276 0.000 1.289 126 T HN 0.542 nan 8.240 nan 0.000 0.514 127 G N -0.456 108.191 108.800 -0.254 0.000 2.535 127 G HA2 0.250 4.208 3.960 -0.004 0.000 0.218 127 G HA3 0.250 4.208 3.960 -0.004 0.000 0.218 127 G C 1.137 175.955 174.900 -0.137 0.000 1.122 127 G CA 0.545 45.551 45.100 -0.157 0.000 0.769 127 G HN 1.217 nan 8.290 nan 0.000 0.549 128 A N -0.911 121.812 122.820 -0.162 0.000 2.348 128 A HA 0.616 4.934 4.320 -0.004 0.000 0.224 128 A C 1.374 178.882 177.584 -0.128 0.000 1.227 128 A CA 1.111 53.074 52.037 -0.123 0.000 0.885 128 A CB -0.074 18.857 19.000 -0.115 0.000 0.933 128 A HN 1.626 nan 8.150 nan 0.000 0.506 129 G N -0.803 107.891 108.800 -0.177 0.000 2.451 129 G HA2 0.087 4.045 3.960 -0.004 0.000 0.208 129 G HA3 0.087 4.045 3.960 -0.004 0.000 0.208 129 G C -0.543 174.283 174.900 -0.123 0.000 1.248 129 G CA -0.309 44.717 45.100 -0.123 0.000 0.989 129 G HN 1.086 nan 8.290 nan 0.000 0.559 130 L N 0.944 122.145 121.223 -0.037 0.000 2.367 130 L HA 0.701 5.039 4.340 -0.004 0.000 0.275 130 L C 0.102 176.952 176.870 -0.034 0.000 1.129 130 L CA -0.348 54.487 54.840 -0.008 0.000 0.839 130 L CB 0.446 42.532 42.059 0.044 0.000 1.133 130 L HN 0.558 nan 8.230 nan 0.000 0.453 131 I N 6.082 126.627 120.570 -0.042 0.000 2.582 131 I HA 0.350 4.518 4.170 -0.004 0.000 0.292 131 I C -0.847 175.268 176.117 -0.002 0.000 1.066 131 I CA -0.560 60.709 61.300 -0.052 0.000 1.053 131 I CB 2.015 39.945 38.000 -0.116 0.000 1.241 131 I HN 0.238 nan 8.210 nan 0.000 0.421 132 V N 7.178 127.110 119.914 0.031 0.000 2.380 132 V HA 0.313 4.431 4.120 -0.004 0.000 0.272 132 V C -2.337 173.819 176.094 0.103 0.000 1.011 132 V CA -1.267 61.083 62.300 0.083 0.000 0.826 132 V CB 1.541 33.419 31.823 0.092 0.000 1.040 132 V HN 0.553 nan 8.190 nan 0.000 0.441 133 P HA 0.377 nan 4.420 nan 0.000 0.282 133 P C -0.781 176.625 177.300 0.178 0.000 1.249 133 P CA -0.284 62.908 63.100 0.153 0.000 0.806 133 P CB 1.898 33.698 31.700 0.166 0.000 0.984 134 E N 2.898 123.177 120.200 0.132 0.000 2.244 134 E HA 0.340 4.687 4.350 -0.004 0.000 0.260 134 E C -0.583 176.073 176.600 0.094 0.000 0.884 134 E CA -0.760 55.687 56.400 0.079 0.000 0.777 134 E CB 0.954 30.679 29.700 0.042 0.000 1.197 134 E HN 0.333 nan 8.360 nan 0.000 0.416 135 I N 4.053 124.692 120.570 0.114 0.000 2.648 135 I HA -0.005 4.163 4.170 -0.004 0.000 0.284 135 I C 0.743 176.903 176.117 0.071 0.000 1.153 135 I CA -0.129 61.246 61.300 0.125 0.000 1.426 135 I CB 0.583 38.692 38.000 0.181 0.000 1.381 135 I HN 0.471 nan 8.210 nan 0.000 0.571 136 Q N 4.224 124.062 119.800 0.064 0.000 2.185 136 Q HA 0.164 4.502 4.340 -0.004 0.000 0.225 136 Q C 0.458 176.482 176.000 0.039 0.000 0.983 136 Q CA -0.562 55.264 55.803 0.039 0.000 0.950 136 Q CB 0.794 29.554 28.738 0.038 0.000 1.176 136 Q HN 0.481 nan 8.270 nan 0.000 0.510 137 D N 0.937 121.351 120.400 0.024 0.000 2.149 137 D HA -0.161 4.476 4.640 -0.004 0.000 0.198 137 D C 1.016 177.336 176.300 0.034 0.000 0.990 137 D CA 1.422 55.437 54.000 0.024 0.000 0.839 137 D CB 0.016 40.823 40.800 0.012 0.000 0.948 137 D HN 0.587 nan 8.370 nan 0.000 0.460 138 D N -1.002 119.418 120.400 0.034 0.000 2.349 138 D HA 0.069 4.707 4.640 -0.004 0.000 0.224 138 D C 1.484 177.812 176.300 0.047 0.000 1.029 138 D CA 0.862 54.884 54.000 0.037 0.000 0.879 138 D CB 0.052 40.871 40.800 0.032 0.000 0.906 138 D HN 0.262 nan 8.370 nan 0.000 0.528 139 G N -0.113 108.722 108.800 0.057 0.000 2.195 139 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.246 139 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.246 139 G C 0.271 175.213 174.900 0.071 0.000 0.984 139 G CA 0.125 45.267 45.100 0.070 0.000 0.633 139 G HN 0.470 nan 8.290 nan 0.000 0.525 140 Q N -0.528 119.309 119.800 0.061 0.000 2.407 140 Q HA 0.591 4.929 4.340 -0.004 0.000 0.214 140 Q C -0.163 175.880 176.000 0.071 0.000 1.043 140 Q CA -0.066 55.773 55.803 0.060 0.000 0.983 140 Q CB 1.719 30.488 28.738 0.052 0.000 1.211 140 Q HN 0.277 nan 8.270 nan 0.000 0.564 141 V N 1.152 121.109 119.914 0.072 0.000 2.531 141 V HA 0.298 4.416 4.120 -0.004 0.000 0.301 141 V C -0.634 175.509 176.094 0.081 0.000 1.034 141 V CA -0.798 61.553 62.300 0.085 0.000 0.865 141 V CB 1.656 33.534 31.823 0.091 0.000 0.995 141 V HN 0.576 nan 8.190 nan 0.000 0.424 142 K N 3.916 124.370 120.400 0.089 0.000 2.263 142 K HA 0.707 5.025 4.320 -0.004 0.000 0.272 142 K C -1.298 175.381 176.600 0.132 0.000 1.033 142 K CA -0.359 55.991 56.287 0.106 0.000 0.884 142 K CB 1.515 34.071 32.500 0.094 0.000 1.107 142 K HN 0.528 nan 8.250 nan 0.000 0.460 143 V N 3.303 123.296 119.914 0.130 0.000 2.513 143 V HA 0.136 4.253 4.120 -0.004 0.000 0.299 143 V C -0.375 175.775 176.094 0.092 0.000 1.035 143 V CA -0.956 61.404 62.300 0.100 0.000 0.889 143 V CB 1.594 33.437 31.823 0.034 0.000 0.988 143 V HN 0.783 nan 8.190 nan 0.000 0.440 144 D N 4.793 125.232 120.400 0.065 0.000 2.393 144 D HA 0.204 4.842 4.640 -0.004 0.000 0.232 144 D C 0.610 176.838 176.300 -0.119 0.000 1.192 144 D CA -0.299 53.639 54.000 -0.103 0.000 0.882 144 D CB 1.158 41.995 40.800 0.062 0.000 1.038 144 D HN 0.334 nan 8.370 nan 0.000 0.499 145 M N 2.481 121.957 119.600 -0.208 0.000 2.568 145 M HA 0.213 4.691 4.480 -0.004 0.000 0.226 145 M C 1.181 177.356 176.300 -0.207 0.000 1.148 145 M CA 0.044 55.241 55.300 -0.171 0.000 1.007 145 M CB -0.820 31.679 32.600 -0.169 0.000 1.651 145 M HN 0.595 nan 8.290 nan 0.000 0.488 146 G N 1.184 109.841 108.800 -0.239 0.000 2.632 146 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.224 146 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.224 146 G C -0.167 174.405 174.900 -0.548 0.000 1.341 146 G CA -0.178 44.677 45.100 -0.409 0.000 0.880 146 G HN 0.491 nan 8.290 nan 0.000 0.566 147 T N -0.082 114.191 114.554 -0.469 0.000 2.895 147 T HA 0.765 5.113 4.350 -0.004 0.000 0.283 147 T C -2.136 172.437 174.700 -0.213 0.000 1.014 147 T CA -0.719 61.199 62.100 -0.302 0.000 1.037 147 T CB 2.383 71.124 68.868 -0.212 0.000 1.006 147 T HN 0.766 nan 8.240 nan 0.000 0.468 148 P HA 0.435 nan 4.420 nan 0.000 0.274 148 P C -0.900 176.329 177.300 -0.118 0.000 1.231 148 P CA -0.592 62.371 63.100 -0.230 0.000 0.790 148 P CB 0.799 32.250 31.700 -0.414 0.000 0.951 149 I N 2.607 123.122 120.570 -0.092 0.000 2.355 149 I HA 0.189 4.356 4.170 -0.004 0.000 0.288 149 I C 1.288 177.389 176.117 -0.027 0.000 0.999 149 I CA -0.357 60.918 61.300 -0.042 0.000 1.163 149 I CB 1.226 39.207 38.000 -0.032 0.000 1.316 149 I HN 0.219 nan 8.210 nan 0.000 0.454 150 L N 4.887 126.109 121.223 -0.003 0.000 2.701 150 L HA 0.262 4.600 4.340 -0.004 0.000 0.238 150 L C 0.964 177.850 176.870 0.027 0.000 1.106 150 L CA -0.112 54.736 54.840 0.014 0.000 0.898 150 L CB 0.049 42.126 42.059 0.031 0.000 1.188 150 L HN 0.454 nan 8.230 nan 0.000 0.508 151 K N 1.530 121.945 120.400 0.024 0.000 2.436 151 K HA 0.134 4.452 4.320 -0.004 0.000 0.282 151 K C 1.288 177.904 176.600 0.027 0.000 1.044 151 K CA 0.395 56.698 56.287 0.026 0.000 1.028 151 K CB 1.293 33.806 32.500 0.021 0.000 0.919 151 K HN 0.129 nan 8.250 nan 0.000 0.474 152 A N 4.634 127.471 122.820 0.029 0.000 1.881 152 A HA -0.348 3.970 4.320 -0.004 0.000 0.219 152 A C 1.943 179.542 177.584 0.025 0.000 1.215 152 A CA 2.202 54.256 52.037 0.029 0.000 0.648 152 A CB -0.873 18.137 19.000 0.017 0.000 0.832 152 A HN 1.005 nan 8.150 nan 0.000 0.455 153 Q N -1.492 118.318 119.800 0.017 0.000 2.234 153 Q HA -0.201 4.137 4.340 -0.004 0.000 0.206 153 Q C 0.561 176.572 176.000 0.019 0.000 0.980 153 Q CA 1.677 57.489 55.803 0.014 0.000 0.869 153 Q CB -0.400 28.344 28.738 0.010 0.000 0.912 153 Q HN 0.606 nan 8.270 nan 0.000 0.436 154 D N 0.316 120.728 120.400 0.020 0.000 2.360 154 D HA 0.055 4.693 4.640 -0.004 0.000 0.210 154 D C 1.832 178.145 176.300 0.021 0.000 1.047 154 D CA 0.155 54.165 54.000 0.017 0.000 0.854 154 D CB 0.481 41.288 40.800 0.011 0.000 0.936 154 D HN 0.108 nan 8.370 nan 0.000 0.514 155 V N 1.914 121.849 119.914 0.034 0.000 2.255 155 V HA -0.086 4.032 4.120 -0.004 0.000 0.247 155 V C -1.583 174.536 176.094 0.041 0.000 1.051 155 V CA 1.494 63.821 62.300 0.044 0.000 1.018 155 V CB -1.183 30.689 31.823 0.082 0.000 0.641 155 V HN 0.228 nan 8.190 nan 0.000 0.445 156 P HA 0.386 nan 4.420 nan 0.000 0.292 156 P C -0.854 176.526 177.300 0.134 0.000 1.300 156 P CA 0.145 63.290 63.100 0.075 0.000 0.900 156 P CB 2.321 34.052 31.700 0.051 0.000 1.139 157 T N 0.161 114.755 114.554 0.068 0.000 2.923 157 T HA 0.304 4.652 4.350 -0.004 0.000 0.311 157 T C 0.409 175.051 174.700 -0.096 0.000 1.183 157 T CA -0.609 61.470 62.100 -0.035 0.000 1.020 157 T CB 1.173 70.035 68.868 -0.011 0.000 1.165 157 T HN 0.249 nan 8.240 nan 0.000 0.482 158 K N 2.202 122.493 120.400 -0.182 0.000 2.404 158 K HA 0.335 4.653 4.320 -0.004 0.000 0.194 158 K C 0.530 177.061 176.600 -0.116 0.000 1.023 158 K CA -0.028 56.189 56.287 -0.117 0.000 1.094 158 K CB 0.053 32.490 32.500 -0.104 0.000 0.841 158 K HN 0.472 nan 8.250 nan 0.000 0.523 159 L N 1.592 122.718 121.223 -0.161 0.000 2.461 159 L HA 0.012 4.350 4.340 -0.004 0.000 0.272 159 L C 0.276 177.118 176.870 -0.048 0.000 1.197 159 L CA -0.033 54.743 54.840 -0.107 0.000 0.836 159 L CB 0.886 42.879 42.059 -0.109 0.000 1.105 159 L HN 0.001 nan 8.230 nan 0.000 0.477 160 S N 0.993 116.677 115.700 -0.026 0.000 2.565 160 S HA 0.305 4.772 4.470 -0.004 0.000 0.274 160 S C 0.437 175.040 174.600 0.006 0.000 1.309 160 S CA -0.671 57.525 58.200 -0.008 0.000 1.043 160 S CB 1.372 64.570 63.200 -0.004 0.000 0.939 160 S HN 0.770 nan 8.310 nan 0.000 0.504 161 G N 1.150 109.957 108.800 0.012 0.000 2.380 161 G HA2 0.171 4.129 3.960 -0.004 0.000 0.242 161 G HA3 0.171 4.129 3.960 -0.004 0.000 0.242 161 G C 0.495 175.409 174.900 0.024 0.000 1.298 161 G CA -0.614 44.499 45.100 0.023 0.000 0.878 161 G HN 0.937 nan 8.290 nan 0.000 0.542 162 N N -0.046 118.672 118.700 0.031 0.000 2.171 162 N HA 0.136 4.873 4.740 -0.004 0.000 0.212 162 N C 0.354 175.884 175.510 0.033 0.000 1.184 162 N CA -0.409 52.658 53.050 0.030 0.000 0.888 162 N CB 0.660 39.167 38.487 0.033 0.000 1.038 162 N HN 0.376 nan 8.380 nan 0.000 0.517 163 K N 0.987 121.409 120.400 0.037 0.000 2.865 163 K HA 0.329 4.647 4.320 -0.004 0.000 0.215 163 K C 0.195 176.818 176.600 0.039 0.000 1.120 163 K CA 0.021 56.331 56.287 0.039 0.000 1.037 163 K CB 0.565 33.094 32.500 0.048 0.000 1.233 163 K HN 0.264 nan 8.250 nan 0.000 0.577 164 G N 2.498 111.317 108.800 0.032 0.000 2.528 164 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.262 164 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.262 164 G C 0.104 175.022 174.900 0.030 0.000 1.200 164 G CA 0.253 45.372 45.100 0.031 0.000 0.951 164 G HN 0.542 nan 8.290 nan 0.000 0.566 165 E N 1.206 121.424 120.200 0.031 0.000 2.465 165 E HA 0.576 4.924 4.350 -0.004 0.000 0.191 165 E C 1.133 177.753 176.600 0.033 0.000 1.053 165 E CA 0.737 57.154 56.400 0.028 0.000 0.869 165 E CB 0.431 30.145 29.700 0.025 0.000 0.977 165 E HN 0.962 nan 8.360 nan 0.000 0.483 166 A N 0.479 123.323 122.820 0.041 0.000 2.304 166 A HA 0.472 4.790 4.320 -0.004 0.000 0.301 166 A C -0.148 177.466 177.584 0.050 0.000 1.132 166 A CA -0.609 51.457 52.037 0.048 0.000 0.819 166 A CB 0.834 19.870 19.000 0.060 0.000 1.094 166 A HN 0.052 nan 8.150 nan 0.000 0.492 167 V N 3.197 123.145 119.914 0.056 0.000 2.334 167 V HA 0.364 4.481 4.120 -0.004 0.000 0.267 167 V C -0.446 175.695 176.094 0.077 0.000 1.040 167 V CA -0.197 62.141 62.300 0.062 0.000 0.866 167 V CB 0.689 32.552 31.823 0.067 0.000 1.019 167 V HN 0.567 nan 8.190 nan 0.000 0.468 168 V N 3.798 123.758 119.914 0.076 0.000 2.483 168 V HA 0.438 4.555 4.120 -0.004 0.000 0.297 168 V C 0.445 176.594 176.094 0.092 0.000 1.027 168 V CA -0.716 61.638 62.300 0.089 0.000 0.855 168 V CB 1.295 33.166 31.823 0.080 0.000 0.995 168 V HN 1.019 nan 8.190 nan 0.000 0.424 169 E N 2.217 122.490 120.200 0.121 0.000 2.228 169 E HA -0.243 4.104 4.350 -0.004 0.000 0.213 169 E C 0.159 176.823 176.600 0.107 0.000 1.282 169 E CA 0.524 57.002 56.400 0.129 0.000 0.707 169 E CB -0.438 29.321 29.700 0.098 0.000 1.150 169 E HN 0.999 nan 8.360 nan 0.000 0.362 170 A N 1.623 124.508 122.820 0.109 0.000 2.294 170 A HA 0.487 4.804 4.320 -0.004 0.000 0.330 170 A C -0.040 177.604 177.584 0.099 0.000 1.133 170 A CA -0.323 51.766 52.037 0.085 0.000 0.836 170 A CB 1.105 20.144 19.000 0.066 0.000 1.190 170 A HN 0.421 nan 8.150 nan 0.000 0.492 171 E N 0.849 121.096 120.200 0.078 0.000 2.316 171 E HA 0.383 4.731 4.350 -0.004 0.000 0.275 171 E C -1.364 175.277 176.600 0.068 0.000 1.029 171 E CA -0.180 56.273 56.400 0.087 0.000 0.871 171 E CB 0.513 30.251 29.700 0.065 0.000 1.022 171 E HN 0.539 nan 8.360 nan 0.000 0.418 172 L N 6.012 127.292 121.223 0.096 0.000 2.404 172 L HA 0.337 4.675 4.340 -0.004 0.000 0.272 172 L C -1.257 175.652 176.870 0.064 0.000 0.980 172 L CA -0.936 53.906 54.840 0.003 0.000 0.836 172 L CB 1.812 43.847 42.059 -0.039 0.000 1.238 172 L HN 0.418 nan 8.230 nan 0.000 0.408 173 V N 5.796 125.754 119.914 0.074 0.000 2.389 173 V HA 0.212 4.330 4.120 -0.004 0.000 0.264 173 V C 0.162 176.367 176.094 0.184 0.000 1.049 173 V CA -0.360 62.021 62.300 0.135 0.000 0.932 173 V CB 1.371 33.257 31.823 0.105 0.000 1.011 173 V HN 0.446 nan 8.190 nan 0.000 0.475 174 V N 4.447 124.442 119.914 0.135 0.000 2.334 174 V HA 0.347 4.465 4.120 -0.004 0.000 0.281 174 V C 0.441 176.571 176.094 0.060 0.000 1.016 174 V CA -0.451 61.853 62.300 0.008 0.000 0.832 174 V CB 0.981 32.543 31.823 -0.435 0.000 0.999 174 V HN 1.000 nan 8.190 nan 0.000 0.439 175 D N 4.592 125.003 120.400 0.019 0.000 2.686 175 D HA -0.187 4.451 4.640 -0.004 0.000 0.235 175 D C 1.324 177.654 176.300 0.049 0.000 1.160 175 D CA 1.921 55.931 54.000 0.018 0.000 0.645 175 D CB -1.039 39.773 40.800 0.020 0.000 1.039 175 D HN 1.395 nan 8.370 nan 0.000 0.423 176 G N -1.928 106.903 108.800 0.052 0.000 2.184 176 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.264 176 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.264 176 G C 0.373 175.318 174.900 0.075 0.000 0.975 176 G CA 0.393 45.525 45.100 0.053 0.000 0.642 176 G HN 0.902 nan 8.290 nan 0.000 0.536 177 V N 1.002 120.992 119.914 0.126 0.000 2.459 177 V HA 0.644 4.761 4.120 -0.004 0.000 0.295 177 V C 0.500 176.713 176.094 0.198 0.000 1.029 177 V CA -0.398 61.984 62.300 0.137 0.000 0.874 177 V CB 1.905 33.840 31.823 0.188 0.000 0.985 177 V HN 0.262 nan 8.190 nan 0.000 0.438 178 S N 4.124 119.877 115.700 0.088 0.000 2.448 178 S HA 0.415 4.882 4.470 -0.004 0.000 0.279 178 S C -0.868 173.783 174.600 0.084 0.000 1.195 178 S CA -0.333 57.934 58.200 0.110 0.000 1.051 178 S CB 0.107 63.337 63.200 0.051 0.000 0.948 178 S HN 0.586 nan 8.310 nan 0.000 0.493 179 W N 2.200 123.542 121.300 0.071 0.000 2.647 179 W HA 0.452 5.110 4.660 -0.004 0.000 0.353 179 W C 0.319 176.908 176.519 0.116 0.000 1.080 179 W CA -0.842 56.583 57.345 0.133 0.000 1.208 179 W CB 0.887 30.488 29.460 0.234 0.000 1.396 179 W HN 0.484 nan 8.180 nan 0.000 0.573 180 N N 0.891 119.818 118.700 0.379 0.000 2.400 180 N HA 0.606 5.344 4.740 -0.004 0.000 0.288 180 N C -1.211 174.482 175.510 0.304 0.000 1.024 180 N CA -0.565 52.645 53.050 0.267 0.000 0.894 180 N CB 1.764 40.369 38.487 0.197 0.000 1.173 180 N HN 0.238 nan 8.380 nan 0.000 0.487 181 V N -0.658 119.398 119.914 0.236 0.000 3.078 181 V HA 0.692 4.810 4.120 -0.004 0.000 0.311 181 V C -0.464 175.729 176.094 0.166 0.000 1.138 181 V CA -0.534 61.887 62.300 0.202 0.000 1.007 181 V CB 1.943 33.893 31.823 0.212 0.000 1.045 181 V HN 0.450 nan 8.190 nan 0.000 0.432 182 T N 1.705 116.342 114.554 0.138 0.000 2.841 182 T HA 0.577 4.925 4.350 -0.004 0.000 0.283 182 T C -0.707 174.045 174.700 0.087 0.000 1.000 182 T CA -0.196 61.978 62.100 0.123 0.000 0.977 182 T CB 1.163 70.124 68.868 0.154 0.000 0.979 182 T HN 1.017 nan 8.240 nan 0.000 0.446 183 C N 3.322 122.678 119.300 0.094 0.000 2.351 183 C HA 0.893 5.351 4.460 -0.004 0.000 0.326 183 C C 0.117 175.137 174.990 0.050 0.000 1.272 183 C CA -0.800 58.273 59.018 0.092 0.000 1.650 183 C CB 0.180 28.021 27.740 0.167 0.000 2.257 183 C HN 0.794 nan 8.230 nan 0.000 0.505 184 V N 2.745 122.677 119.914 0.029 0.000 3.012 184 V HA 0.872 4.990 4.120 -0.004 0.000 0.307 184 V C -0.632 175.482 176.094 0.034 0.000 1.166 184 V CA -0.031 62.266 62.300 -0.006 0.000 0.974 184 V CB 2.222 33.992 31.823 -0.090 0.000 1.040 184 V HN 0.898 nan 8.190 nan 0.000 0.428 185 S N 6.442 122.147 115.700 0.008 0.000 2.501 185 S HA 0.713 5.180 4.470 -0.004 0.000 0.301 185 S C -0.130 174.466 174.600 -0.007 0.000 1.096 185 S CA -0.805 57.416 58.200 0.035 0.000 1.063 185 S CB 1.585 64.785 63.200 0.001 0.000 1.042 185 S HN 0.833 nan 8.310 nan 0.000 0.494 186 M N 4.140 123.763 119.600 0.038 0.000 2.869 186 M HA 0.295 4.773 4.480 -0.004 0.000 0.353 186 M C 1.261 177.537 176.300 -0.039 0.000 1.224 186 M CA 0.421 55.692 55.300 -0.049 0.000 0.917 186 M CB -0.385 32.167 32.600 -0.080 0.000 1.322 186 M HN 1.131 nan 8.290 nan 0.000 0.516 187 G N 1.622 110.400 108.800 -0.037 0.000 2.490 187 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.214 187 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.214 187 G C 0.145 175.023 174.900 -0.038 0.000 1.151 187 G CA 0.164 45.236 45.100 -0.047 0.000 0.684 187 G HN 0.550 nan 8.290 nan 0.000 0.518 188 N N 2.379 121.062 118.700 -0.028 0.000 2.472 188 N HA 0.664 5.402 4.740 -0.004 0.000 0.289 188 N C -3.017 172.390 175.510 -0.170 0.000 1.156 188 N CA -2.127 50.866 53.050 -0.095 0.000 0.940 188 N CB 1.992 40.411 38.487 -0.113 0.000 1.200 188 N HN 0.354 nan 8.380 nan 0.000 0.511 189 P HA 0.263 nan 4.420 nan 0.000 0.285 189 P C -1.053 175.856 177.300 -0.652 0.000 1.259 189 P CA 0.107 63.029 63.100 -0.298 0.000 0.794 189 P CB 0.821 32.422 31.700 -0.163 0.000 0.940 190 H N 0.787 119.750 119.070 -0.178 0.000 2.679 190 H HA 0.288 4.841 4.556 -0.004 0.000 0.360 190 H C -0.606 174.565 175.328 -0.262 0.000 1.105 190 H CA -0.453 55.456 56.048 -0.232 0.000 1.196 190 H CB 2.122 31.771 29.762 -0.189 0.000 1.636 190 H HN 0.452 nan 8.280 nan 0.000 0.531 191 C N 5.659 124.794 119.300 -0.275 0.000 2.321 191 C HA 0.555 5.013 4.460 -0.004 0.000 0.323 191 C C -0.586 174.217 174.990 -0.312 0.000 1.191 191 C CA -0.530 58.320 59.018 -0.280 0.000 1.455 191 C CB -1.833 25.619 27.740 -0.479 0.000 2.083 191 C HN 0.553 nan 8.230 nan 0.000 0.442 192 I N 5.017 125.459 120.570 -0.214 0.000 2.377 192 I HA 0.568 4.735 4.170 -0.004 0.000 0.293 192 I C 0.569 176.514 176.117 -0.288 0.000 0.987 192 I CA 0.341 61.449 61.300 -0.320 0.000 1.185 192 I CB 1.973 39.833 38.000 -0.234 0.000 1.341 192 I HN 0.612 nan 8.210 nan 0.000 0.455 193 T N 4.956 119.239 114.554 -0.452 0.000 2.893 193 T HA 0.546 4.894 4.350 -0.004 0.000 0.293 193 T C -0.192 174.338 174.700 -0.283 0.000 1.027 193 T CA -0.245 61.750 62.100 -0.174 0.000 0.988 193 T CB 0.562 69.448 68.868 0.030 0.000 1.043 193 T HN 0.314 nan 8.240 nan 0.000 0.461 194 F N 2.688 122.723 119.950 0.141 0.000 2.639 194 F HA 0.596 5.121 4.527 -0.004 0.000 0.302 194 F C 1.411 177.309 175.800 0.163 0.000 1.097 194 F CA 0.171 58.250 58.000 0.131 0.000 1.294 194 F CB 0.858 39.909 39.000 0.084 0.000 1.027 194 F HN 0.944 nan 8.300 nan 0.000 0.550 195 G N 0.055 109.074 108.800 0.364 0.000 2.359 195 G HA2 0.062 4.019 3.960 -0.004 0.000 0.314 195 G HA3 0.062 4.019 3.960 -0.004 0.000 0.314 195 G C -1.268 173.693 174.900 0.102 0.000 1.364 195 G CA -1.373 43.858 45.100 0.219 0.000 0.978 195 G HN -0.049 nan 8.290 nan 0.000 0.615 196 K N 0.120 120.350 120.400 -0.284 0.000 2.219 196 K HA 0.335 4.653 4.320 -0.004 0.000 0.258 196 K C 0.682 177.207 176.600 -0.124 0.000 1.008 196 K CA -0.412 55.612 56.287 -0.438 0.000 0.928 196 K CB 0.826 32.905 32.500 -0.701 0.000 0.983 196 K HN 0.568 nan 8.250 nan 0.000 0.484 197 K N 0.654 121.013 120.400 -0.068 0.000 2.451 197 K HA -0.029 4.289 4.320 -0.004 0.000 0.280 197 K C 0.460 177.040 176.600 -0.034 0.000 1.020 197 K CA 0.912 57.198 56.287 -0.003 0.000 1.008 197 K CB 0.061 32.575 32.500 0.024 0.000 0.917 197 K HN 0.758 nan 8.250 nan 0.000 0.478 198 G N 2.578 111.371 108.800 -0.012 0.000 2.203 198 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.263 198 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.263 198 G C 0.224 175.103 174.900 -0.035 0.000 1.012 198 G CA 0.202 45.291 45.100 -0.019 0.000 0.749 198 G HN 0.937 nan 8.290 nan 0.000 0.512 199 G N -0.545 108.228 108.800 -0.046 0.000 2.644 199 G HA2 0.849 4.807 3.960 -0.004 0.000 0.307 199 G HA3 0.849 4.807 3.960 -0.004 0.000 0.307 199 G C -1.332 173.551 174.900 -0.027 0.000 1.250 199 G CA -0.427 44.636 45.100 -0.060 0.000 0.996 199 G HN 0.347 nan 8.290 nan 0.000 0.489 200 P HA 0.242 nan 4.420 nan 0.000 0.279 200 P C -0.563 176.752 177.300 0.024 0.000 1.282 200 P CA -0.711 62.389 63.100 0.000 0.000 0.788 200 P CB 0.840 32.538 31.700 -0.004 0.000 1.139 201 N N -0.524 118.201 118.700 0.043 0.000 2.415 201 N HA 0.158 4.896 4.740 -0.004 0.000 0.248 201 N C 0.144 175.699 175.510 0.075 0.000 1.271 201 N CA -0.052 53.045 53.050 0.078 0.000 0.913 201 N CB 0.002 38.533 38.487 0.073 0.000 1.129 201 N HN 0.327 nan 8.380 nan 0.000 0.444 202 L N 1.159 122.448 121.223 0.111 0.000 2.379 202 L HA 0.325 4.662 4.340 -0.004 0.000 0.269 202 L C 0.788 177.703 176.870 0.075 0.000 1.084 202 L CA -0.483 54.418 54.840 0.103 0.000 0.802 202 L CB 0.729 42.885 42.059 0.162 0.000 1.175 202 L HN 0.152 nan 8.230 nan 0.000 0.448 203 K N 2.393 122.825 120.400 0.053 0.000 2.419 203 K HA 0.147 4.465 4.320 -0.004 0.000 0.244 203 K C 0.841 177.458 176.600 0.029 0.000 1.045 203 K CA -0.169 56.138 56.287 0.034 0.000 1.004 203 K CB 1.617 34.129 32.500 0.021 0.000 1.376 203 K HN 0.579 nan 8.250 nan 0.000 0.460 204 V N -1.081 118.854 119.914 0.035 0.000 2.469 204 V HA -0.234 3.883 4.120 -0.004 0.000 0.251 204 V C 1.137 177.221 176.094 -0.017 0.000 1.064 204 V CA 1.559 63.870 62.300 0.018 0.000 1.066 204 V CB -0.223 31.627 31.823 0.045 0.000 0.667 204 V HN 0.405 nan 8.190 nan 0.000 0.461 205 D N 0.554 120.952 120.400 -0.005 0.000 2.350 205 D HA -0.088 4.550 4.640 -0.004 0.000 0.216 205 D C 1.603 177.891 176.300 -0.019 0.000 0.968 205 D CA 1.303 55.296 54.000 -0.011 0.000 0.894 205 D CB -0.256 40.544 40.800 -0.001 0.000 0.909 205 D HN 0.550 nan 8.370 nan 0.000 0.520 206 D N -0.256 120.134 120.400 -0.017 0.000 2.348 206 D HA 0.048 4.686 4.640 -0.004 0.000 0.211 206 D C 0.807 177.087 176.300 -0.034 0.000 0.998 206 D CA 0.021 54.011 54.000 -0.017 0.000 0.873 206 D CB 0.397 41.195 40.800 -0.004 0.000 0.925 206 D HN 0.227 nan 8.370 nan 0.000 0.524 207 L N 0.875 122.057 121.223 -0.068 0.000 2.461 207 L HA 0.107 4.445 4.340 -0.004 0.000 0.272 207 L C 0.876 177.670 176.870 -0.126 0.000 1.197 207 L CA -0.011 54.753 54.840 -0.126 0.000 0.836 207 L CB 0.392 42.273 42.059 -0.297 0.000 1.105 207 L HN -0.161 nan 8.230 nan 0.000 0.477 208 N N 2.069 120.694 118.700 -0.125 0.000 2.801 208 N HA 0.210 4.948 4.740 -0.004 0.000 0.235 208 N C 1.015 176.418 175.510 -0.177 0.000 1.069 208 N CA -0.351 52.635 53.050 -0.107 0.000 0.946 208 N CB 0.519 38.965 38.487 -0.068 0.000 1.212 208 N HN 0.642 nan 8.380 nan 0.000 0.509 209 L N 2.783 123.896 121.223 -0.185 0.000 2.042 209 L HA -0.084 4.254 4.340 -0.004 0.000 0.210 209 L C -0.724 175.899 176.870 -0.411 0.000 1.076 209 L CA 1.469 56.167 54.840 -0.237 0.000 0.749 209 L CB -1.402 40.672 42.059 0.025 0.000 0.893 209 L HN 0.467 nan 8.230 nan 0.000 0.432 210 P HA -0.164 nan 4.420 nan 0.000 0.221 210 P C 1.424 178.508 177.300 -0.360 0.000 1.145 210 P CA 1.170 64.079 63.100 -0.318 0.000 0.795 210 P CB 0.108 31.792 31.700 -0.026 0.000 0.775 211 E N -0.762 119.281 120.200 -0.262 0.000 2.065 211 E HA -0.030 4.317 4.350 -0.004 0.000 0.191 211 E C 1.778 178.259 176.600 -0.199 0.000 0.960 211 E CA 0.659 56.951 56.400 -0.179 0.000 0.824 211 E CB -0.542 29.100 29.700 -0.096 0.000 0.793 211 E HN 0.091 nan 8.360 nan 0.000 0.459 212 I N 0.844 121.293 120.570 -0.200 0.000 2.406 212 I HA 0.009 4.177 4.170 -0.004 0.000 0.249 212 I C 2.070 178.113 176.117 -0.123 0.000 1.122 212 I CA 1.457 62.703 61.300 -0.090 0.000 1.431 212 I CB -0.543 37.440 38.000 -0.030 0.000 1.087 212 I HN 0.128 nan 8.210 nan 0.000 0.424 213 G N 1.470 109.975 108.800 -0.492 0.000 2.553 213 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.218 213 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.218 213 G C -0.440 174.018 174.900 -0.736 0.000 1.195 213 G CA 1.178 45.760 45.100 -0.865 0.000 0.779 213 G HN 0.320 nan 8.290 nan 0.000 0.577 214 P HA -0.024 nan 4.420 nan 0.000 0.219 214 P C 1.625 178.986 177.300 0.102 0.000 1.146 214 P CA 1.292 64.352 63.100 -0.067 0.000 0.808 214 P CB -0.003 31.688 31.700 -0.016 0.000 0.779 215 K N -2.113 118.299 120.400 0.021 0.000 2.217 215 K HA -0.047 4.271 4.320 -0.004 0.000 0.202 215 K C 1.678 178.316 176.600 0.064 0.000 1.051 215 K CA 1.108 57.413 56.287 0.030 0.000 0.952 215 K CB -0.375 32.098 32.500 -0.044 0.000 0.736 215 K HN 0.171 nan 8.250 nan 0.000 0.453 216 F N 1.220 121.168 119.950 -0.003 0.000 2.220 216 F HA -0.026 4.499 4.527 -0.004 0.000 0.290 216 F C 2.511 178.334 175.800 0.038 0.000 1.080 216 F CA 0.829 58.837 58.000 0.012 0.000 1.318 216 F CB -0.225 38.683 39.000 -0.154 0.000 1.063 216 F HN 0.037 nan 8.300 nan 0.000 0.498 217 E N -0.257 120.062 120.200 0.199 0.000 2.086 217 E HA -0.256 4.092 4.350 -0.004 0.000 0.200 217 E C 1.263 177.799 176.600 -0.107 0.000 1.012 217 E CA 1.698 58.100 56.400 0.003 0.000 0.812 217 E CB -0.163 29.546 29.700 0.015 0.000 0.743 217 E HN 0.459 nan 8.360 nan 0.000 0.453 218 H N -1.281 117.902 119.070 0.189 0.000 2.520 218 H HA 0.071 4.624 4.556 -0.004 0.000 0.284 218 H C -0.248 175.174 175.328 0.158 0.000 1.037 218 H CA -0.053 56.084 56.048 0.148 0.000 1.168 218 H CB -0.413 29.403 29.762 0.090 0.000 1.497 218 H HN 0.254 nan 8.280 nan 0.000 0.547 219 H N 2.284 121.487 119.070 0.221 0.000 2.972 219 H HA -0.066 4.488 4.556 -0.004 0.000 0.343 219 H C 1.595 176.988 175.328 0.109 0.000 1.054 219 H CA 0.489 56.629 56.048 0.154 0.000 1.412 219 H CB 0.984 30.864 29.762 0.196 0.000 1.385 219 H HN 0.458 nan 8.280 nan 0.000 0.600 220 E N 3.882 124.034 120.200 -0.079 0.000 2.267 220 E HA -0.210 4.138 4.350 -0.004 0.000 0.197 220 E C 0.978 177.610 176.600 0.052 0.000 0.998 220 E CA 0.950 57.343 56.400 -0.011 0.000 0.830 220 E CB -0.017 29.617 29.700 -0.110 0.000 0.751 220 E HN 0.605 nan 8.360 nan 0.000 0.491 221 M N 0.276 119.981 119.600 0.175 0.000 2.659 221 M HA 0.129 4.606 4.480 -0.004 0.000 0.243 221 M C -0.247 175.657 176.300 -0.661 0.000 1.111 221 M CA 0.545 55.664 55.300 -0.303 0.000 1.070 221 M CB -0.300 31.957 32.600 -0.573 0.000 1.525 221 M HN 0.029 nan 8.290 nan 0.000 0.517 222 F N 0.084 120.094 119.950 0.100 0.000 2.451 222 F HA 0.351 4.876 4.527 -0.003 0.000 0.367 222 F C -1.670 174.154 175.800 0.040 0.000 1.100 222 F CA -2.443 55.584 58.000 0.045 0.000 1.171 222 F CB 0.399 39.418 39.000 0.032 0.000 1.405 222 F HN -0.037 nan 8.300 nan 0.000 0.482 223 P HA -0.218 nan 4.420 nan 0.000 0.217 223 P C 1.059 178.414 177.300 0.091 0.000 1.151 223 P CA 1.536 64.687 63.100 0.085 0.000 0.849 223 P CB 0.364 32.094 31.700 0.049 0.000 0.787 224 A N -2.235 120.646 122.820 0.100 0.000 2.500 224 A HA 0.269 4.587 4.320 -0.004 0.000 0.267 224 A C 0.271 177.885 177.584 0.051 0.000 1.290 224 A CA -0.253 51.821 52.037 0.062 0.000 0.928 224 A CB -0.484 18.538 19.000 0.036 0.000 1.066 224 A HN -0.038 nan 8.150 nan 0.000 0.516 225 R N -2.409 118.150 120.500 0.098 0.000 3.876 225 R HA -0.111 4.227 4.340 -0.004 0.000 0.488 225 R C -0.272 176.000 176.300 -0.046 0.000 0.241 225 R CA 0.903 57.029 56.100 0.044 0.000 1.529 225 R CB -1.384 28.887 30.300 -0.048 0.000 1.077 225 R HN 0.515 nan 8.270 nan 0.000 0.529 226 T N -0.505 113.933 114.554 -0.193 0.000 2.840 226 T HA 0.364 4.712 4.350 -0.004 0.000 0.317 226 T C -1.434 173.065 174.700 -0.334 0.000 1.401 226 T CA -0.876 60.993 62.100 -0.384 0.000 1.028 226 T CB 1.331 69.667 68.868 -0.887 0.000 1.317 226 T HN 0.477 nan 8.240 nan 0.000 0.495 227 N N 1.589 120.047 118.700 -0.403 0.000 2.515 227 N HA 0.506 5.244 4.740 -0.004 0.000 0.279 227 N C -0.868 174.466 175.510 -0.292 0.000 1.164 227 N CA -0.154 52.717 53.050 -0.298 0.000 0.982 227 N CB 1.575 39.854 38.487 -0.347 0.000 1.170 227 N HN 0.573 nan 8.380 nan 0.000 0.474 228 T N 1.252 115.675 114.554 -0.219 0.000 2.879 228 T HA 0.342 4.690 4.350 -0.004 0.000 0.290 228 T C -0.739 173.685 174.700 -0.459 0.000 0.993 228 T CA -0.629 61.201 62.100 -0.450 0.000 0.975 228 T CB 1.406 69.898 68.868 -0.627 0.000 0.981 228 T HN 0.303 nan 8.240 nan 0.000 0.439 229 E N 1.812 121.667 120.200 -0.575 0.000 2.176 229 E HA 0.544 4.891 4.350 -0.004 0.000 0.267 229 E C -1.159 175.042 176.600 -0.665 0.000 0.893 229 E CA -0.463 55.683 56.400 -0.425 0.000 0.761 229 E CB 1.084 30.624 29.700 -0.268 0.000 1.133 229 E HN 0.448 nan 8.360 nan 0.000 0.409 230 F N 1.938 121.740 119.950 -0.248 0.000 2.415 230 F HA 0.486 5.010 4.527 -0.004 0.000 0.348 230 F C -0.130 175.548 175.800 -0.203 0.000 1.119 230 F CA -0.925 56.939 58.000 -0.227 0.000 1.069 230 F CB 0.985 39.895 39.000 -0.150 0.000 1.124 230 F HN 0.114 nan 8.300 nan 0.000 0.472 231 V N 2.394 122.213 119.914 -0.159 0.000 2.680 231 V HA 0.436 4.553 4.120 -0.004 0.000 0.309 231 V C -0.676 175.442 176.094 0.040 0.000 1.052 231 V CA -1.003 61.200 62.300 -0.161 0.000 0.908 231 V CB 2.000 33.522 31.823 -0.503 0.000 1.001 231 V HN 0.743 nan 8.190 nan 0.000 0.431 232 E N 2.638 122.891 120.200 0.089 0.000 2.185 232 E HA 0.519 4.866 4.350 -0.004 0.000 0.261 232 E C -1.534 175.132 176.600 0.109 0.000 0.879 232 E CA -0.524 55.944 56.400 0.114 0.000 0.756 232 E CB 2.014 31.748 29.700 0.055 0.000 1.152 232 E HN 0.506 nan 8.360 nan 0.000 0.416 233 V N 6.937 126.943 119.914 0.153 0.000 2.427 233 V HA 0.062 4.180 4.120 -0.004 0.000 0.268 233 V C 1.201 177.312 176.094 0.028 0.000 1.046 233 V CA 0.137 62.501 62.300 0.105 0.000 0.970 233 V CB 0.881 32.764 31.823 0.100 0.000 1.001 233 V HN 0.839 nan 8.190 nan 0.000 0.476 234 L N 3.657 124.859 121.223 -0.034 0.000 2.298 234 L HA 0.199 4.536 4.340 -0.004 0.000 0.209 234 L C 1.012 177.895 176.870 0.023 0.000 1.084 234 L CA 0.779 55.579 54.840 -0.067 0.000 0.816 234 L CB 0.260 42.142 42.059 -0.295 0.000 0.967 234 L HN 0.847 nan 8.230 nan 0.000 0.460 235 S N -2.162 113.576 115.700 0.065 0.000 2.636 235 S HA 0.309 4.776 4.470 -0.004 0.000 0.268 235 S C 0.156 174.808 174.600 0.088 0.000 1.159 235 S CA -0.880 57.372 58.200 0.087 0.000 0.815 235 S CB 1.267 64.541 63.200 0.125 0.000 1.130 235 S HN -0.006 nan 8.310 nan 0.000 0.471 236 R N 0.644 121.186 120.500 0.069 0.000 2.328 236 R HA 0.057 4.395 4.340 -0.004 0.000 0.207 236 R C 0.931 177.281 176.300 0.084 0.000 1.056 236 R CA 1.208 57.344 56.100 0.062 0.000 1.016 236 R CB -0.279 30.046 30.300 0.040 0.000 0.872 236 R HN 0.783 nan 8.270 nan 0.000 0.471 237 S N -1.643 114.122 115.700 0.109 0.000 2.937 237 S HA 0.090 4.558 4.470 -0.004 0.000 0.252 237 S C -0.468 174.239 174.600 0.178 0.000 1.022 237 S CA -0.660 57.608 58.200 0.113 0.000 1.079 237 S CB 0.315 63.559 63.200 0.074 0.000 1.035 237 S HN 0.221 nan 8.310 nan 0.000 0.594 238 H N 0.793 119.898 119.070 0.058 0.000 3.181 238 H HA 0.638 5.192 4.556 -0.004 0.000 0.331 238 H C -1.600 173.772 175.328 0.072 0.000 0.988 238 H CA -0.842 55.242 56.048 0.059 0.000 1.449 238 H CB 0.571 30.362 29.762 0.048 0.000 1.749 238 H HN 0.310 nan 8.280 nan 0.000 0.501 239 L N 4.017 125.326 121.223 0.143 0.000 2.362 239 L HA 0.533 4.870 4.340 -0.004 0.000 0.271 239 L C -0.126 176.736 176.870 -0.012 0.000 1.002 239 L CA -0.938 53.930 54.840 0.046 0.000 0.818 239 L CB 2.292 44.423 42.059 0.121 0.000 1.298 239 L HN 0.405 nan 8.230 nan 0.000 0.420 240 K N 3.342 123.717 120.400 -0.041 0.000 2.221 240 K HA 0.796 5.114 4.320 -0.004 0.000 0.258 240 K C -1.086 175.519 176.600 0.008 0.000 0.944 240 K CA -0.634 55.638 56.287 -0.026 0.000 0.823 240 K CB 1.802 34.268 32.500 -0.056 0.000 1.113 240 K HN 0.628 nan 8.250 nan 0.000 0.431 241 M N 0.774 120.385 119.600 0.018 0.000 2.622 241 M HA 0.554 5.031 4.480 -0.004 0.000 0.276 241 M C -1.551 174.775 176.300 0.043 0.000 1.265 241 M CA -0.620 54.693 55.300 0.021 0.000 0.850 241 M CB 2.099 34.694 32.600 -0.008 0.000 1.720 241 M HN 0.456 nan 8.290 nan 0.000 0.465 242 R N 0.320 120.869 120.500 0.081 0.000 2.795 242 R HA 0.939 5.277 4.340 -0.004 0.000 0.275 242 R C -1.794 174.608 176.300 0.170 0.000 0.981 242 R CA -1.275 54.886 56.100 0.102 0.000 0.917 242 R CB 2.860 33.208 30.300 0.079 0.000 1.202 242 R HN 0.705 nan 8.270 nan 0.000 0.469 243 V N 2.038 122.040 119.914 0.147 0.000 2.841 243 V HA 0.550 4.668 4.120 -0.004 0.000 0.310 243 V C -1.707 174.510 176.094 0.204 0.000 1.090 243 V CA -0.593 61.794 62.300 0.145 0.000 0.930 243 V CB 2.248 34.091 31.823 0.034 0.000 1.014 243 V HN 0.819 nan 8.190 nan 0.000 0.425 244 W N 6.495 127.824 121.300 0.048 0.000 2.336 244 W HA 0.544 5.202 4.660 -0.004 0.000 0.315 244 W C -0.541 175.951 176.519 -0.045 0.000 1.016 244 W CA -0.504 56.855 57.345 0.022 0.000 1.318 244 W CB 1.550 31.054 29.460 0.073 0.000 1.247 244 W HN 0.715 nan 8.180 nan 0.000 0.414 245 E N 3.807 123.733 120.200 -0.456 0.000 2.301 245 E HA 0.148 4.496 4.350 -0.004 0.000 0.275 245 E C 0.097 176.472 176.600 -0.374 0.000 1.030 245 E CA -0.677 55.528 56.400 -0.324 0.000 0.852 245 E CB 1.756 31.306 29.700 -0.249 0.000 1.060 245 E HN 0.331 nan 8.360 nan 0.000 0.401 246 R N 1.144 121.510 120.500 -0.223 0.000 2.522 246 R HA 0.013 4.350 4.340 -0.004 0.000 0.284 246 R C 0.830 177.036 176.300 -0.157 0.000 1.032 246 R CA 1.143 57.137 56.100 -0.176 0.000 1.049 246 R CB -0.073 30.130 30.300 -0.162 0.000 0.956 246 R HN 0.826 nan 8.270 nan 0.000 0.422 247 G N 2.360 111.088 108.800 -0.119 0.000 2.205 247 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.269 247 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.269 247 G C 0.449 175.279 174.900 -0.117 0.000 0.977 247 G CA 0.695 45.750 45.100 -0.075 0.000 0.652 247 G HN 0.868 nan 8.290 nan 0.000 0.539 248 A N -1.751 120.931 122.820 -0.230 0.000 2.425 248 A HA 0.696 5.013 4.320 -0.004 0.000 0.201 248 A C 2.117 179.440 177.584 -0.434 0.000 1.431 248 A CA 1.584 53.473 52.037 -0.246 0.000 1.066 248 A CB 0.133 19.026 19.000 -0.178 0.000 1.318 248 A HN 2.489 nan 8.150 nan 0.000 0.534 249 G N -0.124 108.192 108.800 -0.806 0.000 2.542 249 G HA2 0.267 4.224 3.960 -0.004 0.000 0.235 249 G HA3 0.267 4.224 3.960 -0.004 0.000 0.235 249 G C 0.425 174.657 174.900 -1.113 0.000 1.286 249 G CA -0.183 44.016 45.100 -1.502 0.000 0.904 249 G HN 1.782 nan 8.290 nan 0.000 0.577 250 A N 1.165 123.566 122.820 -0.698 0.000 2.807 250 A HA 0.672 4.990 4.320 -0.004 0.000 0.307 250 A C 1.058 178.565 177.584 -0.128 0.000 1.532 250 A CA 1.293 53.242 52.037 -0.146 0.000 1.215 250 A CB -1.026 18.072 19.000 0.164 0.000 1.127 250 A HN 2.129 nan 8.150 nan 0.000 0.543 251 T N -0.491 113.976 114.554 -0.144 0.000 2.847 251 T HA 0.453 4.801 4.350 -0.004 0.000 0.279 251 T C 1.066 175.734 174.700 -0.054 0.000 0.984 251 T CA -0.657 61.377 62.100 -0.111 0.000 0.988 251 T CB 0.615 69.413 68.868 -0.116 0.000 1.040 251 T HN 0.294 nan 8.240 nan 0.000 0.528 252 L N 0.461 121.654 121.223 -0.050 0.000 2.478 252 L HA 0.389 4.727 4.340 -0.004 0.000 0.223 252 L C 1.175 178.047 176.870 0.004 0.000 1.140 252 L CA 0.421 55.248 54.840 -0.022 0.000 0.842 252 L CB -0.521 41.519 42.059 -0.032 0.000 0.953 252 L HN 0.965 nan 8.230 nan 0.000 0.452 253 A N -1.519 121.305 122.820 0.006 0.000 2.590 253 A HA 0.512 4.830 4.320 -0.004 0.000 0.294 253 A C -1.813 175.793 177.584 0.036 0.000 1.046 253 A CA -0.634 51.420 52.037 0.029 0.000 0.684 253 A CB 1.297 20.329 19.000 0.054 0.000 1.279 253 A HN -0.061 nan 8.150 nan 0.000 0.415 254 C N 1.138 120.456 119.300 0.031 0.000 2.599 254 C HA 0.644 5.102 4.460 -0.004 0.000 0.354 254 C C 1.431 176.423 174.990 0.004 0.000 1.092 254 C CA 0.395 59.433 59.018 0.034 0.000 1.280 254 C CB 0.467 28.222 27.740 0.025 0.000 1.829 254 C HN 1.697 nan 8.230 nan 0.000 0.454 255 G N 3.076 111.881 108.800 0.010 0.000 2.404 255 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.215 255 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.215 255 G C 1.545 176.393 174.900 -0.086 0.000 1.174 255 G CA 1.811 46.896 45.100 -0.026 0.000 0.780 255 G HN 0.992 nan 8.290 nan 0.000 0.537 256 T N -0.740 113.762 114.554 -0.088 0.000 2.833 256 T HA 0.028 4.375 4.350 -0.004 0.000 0.269 256 T C 2.424 176.850 174.700 -0.457 0.000 1.054 256 T CA 1.623 63.614 62.100 -0.181 0.000 1.135 256 T CB -0.623 68.241 68.868 -0.006 0.000 0.869 256 T HN 0.247 nan 8.240 nan 0.000 0.466 257 G N 1.324 109.932 108.800 -0.321 0.000 2.402 257 G HA2 0.088 4.046 3.960 -0.004 0.000 0.216 257 G HA3 0.088 4.046 3.960 -0.004 0.000 0.216 257 G C 1.922 176.651 174.900 -0.285 0.000 1.162 257 G CA 0.744 45.610 45.100 -0.390 0.000 0.777 257 G HN 0.723 nan 8.290 nan 0.000 0.539 258 A N -0.035 122.685 122.820 -0.166 0.000 1.933 258 A HA -0.071 4.246 4.320 -0.004 0.000 0.218 258 A C 2.576 180.082 177.584 -0.129 0.000 1.175 258 A CA 1.783 53.757 52.037 -0.104 0.000 0.628 258 A CB -0.961 18.014 19.000 -0.043 0.000 0.814 258 A HN 0.420 nan 8.150 nan 0.000 0.444 259 C N -1.140 118.051 119.300 -0.181 0.000 2.453 259 C HA 0.079 4.536 4.460 -0.004 0.000 0.277 259 C C 3.332 178.160 174.990 -0.270 0.000 1.262 259 C CA 0.780 59.679 59.018 -0.198 0.000 1.718 259 C CB -1.302 26.306 27.740 -0.221 0.000 2.031 259 C HN 0.708 nan 8.230 nan 0.000 0.480 260 A N 1.311 123.909 122.820 -0.371 0.000 1.902 260 A HA -0.082 4.235 4.320 -0.004 0.000 0.217 260 A C 2.000 179.447 177.584 -0.229 0.000 1.181 260 A CA 1.966 53.785 52.037 -0.364 0.000 0.623 260 A CB -0.614 18.060 19.000 -0.542 0.000 0.818 260 A HN 0.679 nan 8.150 nan 0.000 0.443 261 L N -2.185 118.923 121.223 -0.190 0.000 2.217 261 L HA 0.042 4.380 4.340 -0.004 0.000 0.211 261 L C 1.978 178.862 176.870 0.023 0.000 1.107 261 L CA 1.359 56.140 54.840 -0.098 0.000 0.783 261 L CB -1.091 40.887 42.059 -0.136 0.000 0.919 261 L HN 0.003 nan 8.230 nan 0.000 0.442 262 V N -0.321 119.590 119.914 -0.005 0.000 2.358 262 V HA -0.194 3.924 4.120 -0.004 0.000 0.246 262 V C 2.648 178.792 176.094 0.083 0.000 1.047 262 V CA 1.600 63.946 62.300 0.076 0.000 1.035 262 V CB -0.165 31.703 31.823 0.074 0.000 0.658 262 V HN 0.368 nan 8.190 nan 0.000 0.452 263 V N 0.412 120.261 119.914 -0.108 0.000 2.287 263 V HA -0.301 3.816 4.120 -0.004 0.000 0.248 263 V C 2.704 178.796 176.094 -0.004 0.000 1.053 263 V CA 2.210 64.336 62.300 -0.290 0.000 1.027 263 V CB -1.103 30.312 31.823 -0.680 0.000 0.646 263 V HN 0.572 nan 8.190 nan 0.000 0.447 264 A N -0.172 122.668 122.820 0.033 0.000 1.902 264 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 264 A C 2.433 180.170 177.584 0.256 0.000 1.181 264 A CA 2.072 54.207 52.037 0.163 0.000 0.623 264 A CB -0.819 18.294 19.000 0.189 0.000 0.818 264 A HN 0.585 nan 8.150 nan 0.000 0.443 265 A N -0.602 122.409 122.820 0.318 0.000 1.908 265 A HA -0.015 4.303 4.320 -0.004 0.000 0.218 265 A C 2.244 179.877 177.584 0.083 0.000 1.181 265 A CA 1.872 54.019 52.037 0.183 0.000 0.627 265 A CB -0.887 18.266 19.000 0.255 0.000 0.818 265 A HN 0.381 nan 8.150 nan 0.000 0.445 266 V N 0.055 120.081 119.914 0.186 0.000 2.307 266 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 266 V C 2.555 178.752 176.094 0.172 0.000 1.045 266 V CA 1.865 64.289 62.300 0.207 0.000 1.024 266 V CB -0.748 31.318 31.823 0.405 0.000 0.651 266 V HN 0.575 nan 8.190 nan 0.000 0.449 267 L N -0.267 121.089 121.223 0.221 0.000 2.079 267 L HA -0.203 4.135 4.340 -0.004 0.000 0.210 267 L C 2.340 179.258 176.870 0.080 0.000 1.081 267 L CA 1.658 56.597 54.840 0.165 0.000 0.752 267 L CB -0.536 41.624 42.059 0.168 0.000 0.896 267 L HN 0.412 nan 8.230 nan 0.000 0.433 268 E N -0.350 119.871 120.200 0.034 0.000 2.502 268 E HA 0.022 4.370 4.350 -0.004 0.000 0.194 268 E C 1.240 177.794 176.600 -0.076 0.000 1.062 268 E CA 0.432 56.806 56.400 -0.042 0.000 0.867 268 E CB 0.168 29.780 29.700 -0.146 0.000 0.888 268 E HN 0.556 nan 8.360 nan 0.000 0.510 269 G N 2.095 110.872 108.800 -0.039 0.000 2.160 269 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.251 269 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.251 269 G C 0.815 175.671 174.900 -0.073 0.000 1.008 269 G CA 0.580 45.657 45.100 -0.038 0.000 0.724 269 G HN 0.293 nan 8.290 nan 0.000 0.514 270 R N -0.336 120.085 120.500 -0.130 0.000 2.265 270 R HA 0.580 4.918 4.340 -0.004 0.000 0.194 270 R C 1.131 177.393 176.300 -0.062 0.000 0.931 270 R CA 1.060 57.065 56.100 -0.157 0.000 1.032 270 R CB 0.454 30.528 30.300 -0.376 0.000 0.980 270 R HN 0.823 nan 8.270 nan 0.000 0.497 271 A N 0.263 123.077 122.820 -0.011 0.000 2.602 271 A HA 0.410 4.727 4.320 -0.004 0.000 0.290 271 A C -1.559 176.061 177.584 0.060 0.000 1.114 271 A CA -0.962 51.099 52.037 0.042 0.000 0.683 271 A CB 1.325 20.374 19.000 0.082 0.000 1.281 271 A HN -0.092 nan 8.150 nan 0.000 0.416 272 D N -0.470 119.970 120.400 0.067 0.000 2.432 272 D HA 0.364 5.002 4.640 -0.004 0.000 0.258 272 D C 0.828 177.189 176.300 0.102 0.000 1.146 272 D CA -0.417 53.621 54.000 0.064 0.000 1.015 272 D CB 0.787 41.614 40.800 0.044 0.000 1.107 272 D HN 0.524 nan 8.370 nan 0.000 0.529 273 R N -0.284 120.270 120.500 0.089 0.000 2.285 273 R HA -0.060 4.278 4.340 -0.004 0.000 0.213 273 R C 0.598 176.993 176.300 0.158 0.000 1.068 273 R CA 0.747 56.935 56.100 0.145 0.000 1.004 273 R CB 0.102 30.436 30.300 0.056 0.000 0.873 273 R HN 0.134 nan 8.270 nan 0.000 0.467 274 K N 0.539 121.005 120.400 0.110 0.000 2.394 274 K HA 0.293 4.611 4.320 -0.004 0.000 0.260 274 K C -1.532 175.125 176.600 0.096 0.000 0.967 274 K CA -0.447 55.902 56.287 0.103 0.000 0.855 274 K CB 1.101 33.643 32.500 0.070 0.000 1.101 274 K HN -0.048 nan 8.250 nan 0.000 0.433 275 C N 1.947 121.310 119.300 0.106 0.000 2.994 275 C HA 0.543 5.001 4.460 -0.004 0.000 0.304 275 C C -0.579 174.469 174.990 0.096 0.000 1.273 275 C CA -0.728 58.354 59.018 0.108 0.000 1.537 275 C CB 2.242 30.060 27.740 0.131 0.000 2.001 275 C HN 0.796 nan 8.230 nan 0.000 0.471 276 T N 1.815 116.430 114.554 0.101 0.000 2.767 276 T HA 0.527 4.875 4.350 -0.004 0.000 0.284 276 T C -0.457 174.352 174.700 0.181 0.000 0.973 276 T CA -0.180 61.973 62.100 0.087 0.000 0.996 276 T CB 0.917 69.772 68.868 -0.022 0.000 0.927 276 T HN 0.437 nan 8.240 nan 0.000 0.456 277 V N 4.073 124.069 119.914 0.137 0.000 2.384 277 V HA 0.320 4.438 4.120 -0.004 0.000 0.287 277 V C -0.402 175.766 176.094 0.125 0.000 1.020 277 V CA -0.951 61.426 62.300 0.129 0.000 0.850 277 V CB 1.666 33.533 31.823 0.073 0.000 0.987 277 V HN 0.796 nan 8.190 nan 0.000 0.436 278 D N 5.026 125.508 120.400 0.137 0.000 2.313 278 D HA 0.564 5.202 4.640 -0.004 0.000 0.239 278 D C -0.348 175.993 176.300 0.067 0.000 1.142 278 D CA -0.026 54.044 54.000 0.117 0.000 0.847 278 D CB 1.739 42.621 40.800 0.138 0.000 1.082 278 D HN 0.220 nan 8.370 nan 0.000 0.480 279 L N 3.748 125.006 121.223 0.058 0.000 2.332 279 L HA 0.388 4.726 4.340 -0.004 0.000 0.269 279 L C -1.319 175.574 176.870 0.039 0.000 1.016 279 L CA -1.736 53.130 54.840 0.042 0.000 0.809 279 L CB 0.890 42.972 42.059 0.039 0.000 1.280 279 L HN 0.122 nan 8.230 nan 0.000 0.447 280 P HA -0.153 nan 4.420 nan 0.000 0.217 280 P C 1.156 178.469 177.300 0.022 0.000 1.151 280 P CA 1.405 64.519 63.100 0.023 0.000 0.849 280 P CB 0.201 31.910 31.700 0.015 0.000 0.787 281 G N -2.349 106.466 108.800 0.025 0.000 2.985 281 G HA2 0.420 4.378 3.960 -0.004 0.000 0.209 281 G HA3 0.420 4.378 3.960 -0.004 0.000 0.209 281 G C 0.575 175.503 174.900 0.047 0.000 1.165 281 G CA 0.497 45.614 45.100 0.028 0.000 0.776 281 G HN 0.616 nan 8.290 nan 0.000 0.541 282 G N -0.594 108.237 108.800 0.052 0.000 2.369 282 G HA2 0.320 4.278 3.960 -0.004 0.000 0.295 282 G HA3 0.320 4.278 3.960 -0.004 0.000 0.295 282 G C -3.467 171.473 174.900 0.066 0.000 1.298 282 G CA -0.533 44.604 45.100 0.061 0.000 0.940 282 G HN 0.105 nan 8.290 nan 0.000 0.536 283 P HA 0.712 nan 4.420 nan 0.000 0.287 283 P C -0.769 176.568 177.300 0.061 0.000 1.270 283 P CA -0.543 62.598 63.100 0.069 0.000 0.844 283 P CB 2.012 33.750 31.700 0.064 0.000 1.068 284 L N 1.440 122.700 121.223 0.061 0.000 2.370 284 L HA 0.447 4.785 4.340 -0.004 0.000 0.266 284 L C 0.274 177.178 176.870 0.058 0.000 1.002 284 L CA -0.848 54.025 54.840 0.055 0.000 0.818 284 L CB 2.303 44.391 42.059 0.047 0.000 1.325 284 L HN 0.225 nan 8.230 nan 0.000 0.418 285 E N 3.606 123.841 120.200 0.057 0.000 2.109 285 E HA 0.469 4.817 4.350 -0.004 0.000 0.278 285 E C -0.893 175.755 176.600 0.079 0.000 0.954 285 E CA -0.504 55.933 56.400 0.062 0.000 0.779 285 E CB 2.191 31.923 29.700 0.053 0.000 1.093 285 E HN 0.241 nan 8.360 nan 0.000 0.401 286 I N 1.758 122.381 120.570 0.088 0.000 2.474 286 I HA 0.361 4.529 4.170 -0.004 0.000 0.294 286 I C 0.137 176.341 176.117 0.144 0.000 1.005 286 I CA -0.716 60.647 61.300 0.106 0.000 1.113 286 I CB 1.763 39.809 38.000 0.077 0.000 1.289 286 I HN 0.491 nan 8.210 nan 0.000 0.436 287 E N 5.432 125.754 120.200 0.203 0.000 2.274 287 E HA 0.206 4.553 4.350 -0.004 0.000 0.269 287 E C -1.961 174.859 176.600 0.367 0.000 0.891 287 E CA -0.609 55.941 56.400 0.249 0.000 0.784 287 E CB 1.688 31.515 29.700 0.212 0.000 1.225 287 E HN 0.512 nan 8.360 nan 0.000 0.412 288 W N 6.906 128.274 121.300 0.114 0.000 2.289 288 W HA 0.357 5.015 4.660 -0.004 0.000 0.342 288 W C -0.709 175.883 176.519 0.121 0.000 0.958 288 W CA -1.402 56.002 57.345 0.099 0.000 1.492 288 W CB 0.327 29.819 29.460 0.053 0.000 1.336 288 W HN 0.432 nan 8.180 nan 0.000 0.371 289 K N 3.891 124.503 120.400 0.353 0.000 2.419 289 K HA -0.131 4.186 4.320 -0.004 0.000 0.282 289 K C 1.323 177.902 176.600 -0.035 0.000 1.056 289 K CA 0.327 56.715 56.287 0.169 0.000 1.035 289 K CB 0.819 33.508 32.500 0.314 0.000 0.921 289 K HN 0.613 nan 8.250 nan 0.000 0.472 290 Q N 2.601 122.311 119.800 -0.151 0.000 2.230 290 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 290 Q C 0.614 176.559 176.000 -0.091 0.000 0.963 290 Q CA 1.446 57.113 55.803 -0.226 0.000 0.866 290 Q CB 0.356 28.965 28.738 -0.215 0.000 0.931 290 Q HN 0.509 nan 8.270 nan 0.000 0.452 291 E N 1.205 121.387 120.200 -0.030 0.000 2.085 291 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 291 E C 0.990 177.610 176.600 0.034 0.000 0.994 291 E CA 1.797 58.197 56.400 -0.001 0.000 0.801 291 E CB -0.029 29.674 29.700 0.004 0.000 0.743 291 E HN 0.670 nan 8.360 nan 0.000 0.453 292 D N -2.438 118.016 120.400 0.091 0.000 2.500 292 D HA 0.060 4.697 4.640 -0.004 0.000 0.217 292 D C 0.186 176.650 176.300 0.273 0.000 1.159 292 D CA 0.150 54.240 54.000 0.149 0.000 0.828 292 D CB -0.414 40.446 40.800 0.101 0.000 1.039 292 D HN 0.207 nan 8.370 nan 0.000 0.512 293 N N -0.562 118.272 118.700 0.224 0.000 2.878 293 N HA -0.225 4.513 4.740 -0.004 0.000 0.247 293 N C -0.981 174.802 175.510 0.455 0.000 1.021 293 N CA 0.299 53.541 53.050 0.320 0.000 0.873 293 N CB -1.117 37.529 38.487 0.265 0.000 1.128 293 N HN 0.307 nan 8.380 nan 0.000 0.571 294 H N 0.476 119.687 119.070 0.234 0.000 2.488 294 H HA 0.576 5.130 4.556 -0.004 0.000 0.347 294 H C 0.252 175.610 175.328 0.049 0.000 1.174 294 H CA 0.432 56.508 56.048 0.047 0.000 1.307 294 H CB 0.894 30.580 29.762 -0.127 0.000 1.517 294 H HN 0.118 nan 8.280 nan 0.000 0.554 295 I N 2.580 123.071 120.570 -0.131 0.000 2.404 295 I HA 0.211 4.379 4.170 -0.004 0.000 0.293 295 I C -0.916 174.990 176.117 -0.351 0.000 0.992 295 I CA -0.619 60.622 61.300 -0.098 0.000 1.149 295 I CB 0.958 38.856 38.000 -0.170 0.000 1.315 295 I HN 0.429 nan 8.210 nan 0.000 0.446 296 Y N 6.093 126.456 120.300 0.106 0.000 2.352 296 Y HA 0.578 5.126 4.550 -0.004 0.000 0.339 296 Y C 0.050 175.979 175.900 0.048 0.000 0.992 296 Y CA -0.728 57.416 58.100 0.074 0.000 1.100 296 Y CB 1.847 40.352 38.460 0.076 0.000 1.192 296 Y HN 0.422 nan 8.280 nan 0.000 0.458 297 M N 3.263 122.946 119.600 0.138 0.000 2.253 297 M HA 0.556 5.034 4.480 -0.004 0.000 0.314 297 M C -1.619 174.737 176.300 0.094 0.000 1.019 297 M CA -0.177 55.174 55.300 0.085 0.000 0.932 297 M CB 1.335 33.948 32.600 0.022 0.000 1.606 297 M HN 0.685 nan 8.290 nan 0.000 0.430 298 T N 3.550 118.155 114.554 0.085 0.000 2.824 298 T HA 0.859 5.206 4.350 -0.004 0.000 0.282 298 T C -0.309 174.426 174.700 0.060 0.000 0.993 298 T CA -0.583 61.561 62.100 0.074 0.000 0.967 298 T CB 1.711 70.621 68.868 0.069 0.000 0.960 298 T HN 0.914 nan 8.240 nan 0.000 0.441 299 G N 3.235 112.069 108.800 0.057 0.000 2.559 299 G HA2 0.722 4.680 3.960 -0.004 0.000 0.291 299 G HA3 0.722 4.680 3.960 -0.004 0.000 0.291 299 G C -3.342 171.589 174.900 0.053 0.000 1.424 299 G CA -1.105 44.028 45.100 0.054 0.000 0.786 299 G HN 0.465 nan 8.290 nan 0.000 0.485 300 P HA 0.604 nan 4.420 nan 0.000 0.278 300 P C -0.804 176.510 177.300 0.024 0.000 1.266 300 P CA -0.271 62.854 63.100 0.041 0.000 0.807 300 P CB 2.069 33.795 31.700 0.044 0.000 1.094 301 A N 0.579 123.403 122.820 0.006 0.000 2.491 301 A HA 0.586 4.904 4.320 -0.004 0.000 0.293 301 A C -1.146 176.441 177.584 0.006 0.000 1.047 301 A CA -0.454 51.582 52.037 -0.002 0.000 0.735 301 A CB 1.302 20.323 19.000 0.036 0.000 1.281 301 A HN 0.431 nan 8.150 nan 0.000 0.398 302 E N 0.837 120.975 120.200 -0.103 0.000 2.292 302 E HA 0.602 4.949 4.350 -0.004 0.000 0.272 302 E C -0.404 176.087 176.600 -0.182 0.000 0.881 302 E CA -0.544 55.789 56.400 -0.112 0.000 0.754 302 E CB 2.280 31.842 29.700 -0.231 0.000 1.201 302 E HN 0.966 nan 8.360 nan 0.000 0.425 303 A N 1.827 124.435 122.820 -0.354 0.000 2.388 303 A HA 0.406 4.724 4.320 -0.004 0.000 0.257 303 A C 0.755 178.096 177.584 -0.405 0.000 1.095 303 A CA -0.242 51.259 52.037 -0.894 0.000 0.791 303 A CB 0.495 19.050 19.000 -0.742 0.000 1.029 303 A HN 0.395 nan 8.150 nan 0.000 0.489 304 V N 1.027 120.691 119.914 -0.417 0.000 2.948 304 V HA 0.315 4.433 4.120 -0.004 0.000 0.234 304 V C 0.120 176.239 176.094 0.042 0.000 1.205 304 V CA 1.456 63.709 62.300 -0.079 0.000 1.234 304 V CB -0.619 31.238 31.823 0.057 0.000 1.020 304 V HN 1.024 nan 8.190 nan 0.000 0.491 305 F N -1.942 117.852 119.950 -0.259 0.000 2.741 305 F HA 0.748 5.274 4.527 -0.002 0.000 0.311 305 F C -1.877 173.676 175.800 -0.412 0.000 1.149 305 F CA -1.841 56.060 58.000 -0.165 0.000 0.930 305 F CB 1.060 40.037 39.000 -0.038 0.000 1.312 305 F HN -0.089 nan 8.300 nan 0.000 0.450 306 Y N 0.991 121.307 120.300 0.027 0.000 2.377 306 Y HA 0.842 5.389 4.550 -0.005 0.000 0.339 306 Y C 0.501 176.309 175.900 -0.152 0.000 1.011 306 Y CA -0.803 57.188 58.100 -0.182 0.000 1.093 306 Y CB 1.910 40.313 38.460 -0.095 0.000 1.201 306 Y HN 1.056 nan 8.280 nan 0.000 0.455 307 G N 0.046 108.532 108.800 -0.523 0.000 2.663 307 G HA2 0.618 4.576 3.960 -0.004 0.000 0.299 307 G HA3 0.618 4.576 3.960 -0.004 0.000 0.299 307 G C -1.651 172.940 174.900 -0.514 0.000 1.372 307 G CA -1.052 43.776 45.100 -0.454 0.000 0.781 307 G HN 0.411 nan 8.290 nan 0.000 0.491 308 S N -0.887 114.773 115.700 -0.066 0.000 2.614 308 S HA 0.784 5.251 4.470 -0.004 0.000 0.288 308 S C -0.200 174.525 174.600 0.208 0.000 1.137 308 S CA -0.199 58.026 58.200 0.042 0.000 0.992 308 S CB 1.545 64.726 63.200 -0.033 0.000 1.026 308 S HN 1.383 nan 8.310 nan 0.000 0.486 309 A N 2.159 125.134 122.820 0.258 0.000 2.355 309 A HA 0.799 5.116 4.320 -0.004 0.000 0.324 309 A C -0.672 176.923 177.584 0.019 0.000 1.117 309 A CA -0.727 51.414 52.037 0.174 0.000 0.785 309 A CB 0.718 19.812 19.000 0.157 0.000 1.254 309 A HN 0.744 nan 8.150 nan 0.000 0.453 310 L N 2.450 123.661 121.223 -0.020 0.000 2.410 310 L HA 0.423 4.760 4.340 -0.004 0.000 0.273 310 L C -0.608 176.091 176.870 -0.285 0.000 1.144 310 L CA 0.445 55.203 54.840 -0.136 0.000 0.863 310 L CB -0.240 41.747 42.059 -0.120 0.000 1.140 310 L HN 0.584 nan 8.230 nan 0.000 0.463 311 L N 5.604 126.652 121.223 -0.291 0.000 2.344 311 L HA 0.522 4.860 4.340 -0.004 0.000 0.272 311 L C -0.017 176.584 176.870 -0.449 0.000 1.035 311 L CA -0.754 53.922 54.840 -0.273 0.000 0.807 311 L CB 1.243 43.248 42.059 -0.091 0.000 1.237 311 L HN 0.644 nan 8.230 nan 0.000 0.442 312 H N 0.000 119.085 119.070 0.025 0.000 2.539 312 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 312 H CA 0.000 56.059 56.048 0.018 0.000 1.023 312 H CB 0.000 29.768 29.762 0.011 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496