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 3ekm_1_A 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 FYGSALL 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 3.940 3.960 -0.034 0.000 0.244 25 G C 0.000 174.908 174.900 0.014 0.000 0.946 25 G CA 0.000 45.116 45.100 0.027 0.000 0.502 26 V N -0.143 119.767 119.914 -0.008 0.000 2.925 26 V HA 0.766 4.866 4.120 -0.034 0.000 0.311 26 V C -1.171 174.851 176.094 -0.121 0.000 1.104 26 V CA -0.774 61.480 62.300 -0.076 0.000 0.954 26 V CB 1.973 33.711 31.823 -0.140 0.000 1.022 26 V HN 0.971 nan 8.190 nan 0.000 0.427 27 L N 3.773 124.928 121.223 -0.113 0.000 2.372 27 L HA 0.616 4.935 4.340 -0.034 0.000 0.274 27 L C -0.587 176.305 176.870 0.036 0.000 0.988 27 L CA -0.004 54.828 54.840 -0.013 0.000 0.833 27 L CB 1.264 43.375 42.059 0.087 0.000 1.236 27 L HN 0.655 nan 8.230 nan 0.000 0.410 28 H N 5.747 124.956 119.070 0.230 0.000 2.548 28 H HA 0.584 5.125 4.556 -0.025 0.000 0.331 28 H C -0.733 174.742 175.328 0.245 0.000 1.093 28 H CA 0.215 56.367 56.048 0.173 0.000 1.367 28 H CB 1.020 30.834 29.762 0.087 0.000 1.455 28 H HN 0.639 nan 8.280 nan 0.000 0.519 29 F N -0.724 119.326 119.950 0.166 0.000 2.779 29 F HA 0.595 5.105 4.527 -0.028 0.000 0.316 29 F C -1.840 173.985 175.800 0.042 0.000 1.164 29 F CA -1.116 56.913 58.000 0.048 0.000 0.924 29 F CB 0.674 39.645 39.000 -0.048 0.000 1.348 29 F HN 0.138 nan 8.300 nan 0.000 0.467 30 V N 1.499 121.430 119.914 0.029 0.000 2.638 30 V HA 0.516 4.615 4.120 -0.034 0.000 0.306 30 V C -0.845 175.205 176.094 -0.072 0.000 1.052 30 V CA -0.843 61.404 62.300 -0.089 0.000 0.885 30 V CB 1.745 33.604 31.823 0.059 0.000 0.999 30 V HN 0.787 nan 8.190 nan 0.000 0.424 31 K N 3.257 123.428 120.400 -0.381 0.000 2.201 31 K HA 0.601 4.901 4.320 -0.034 0.000 0.278 31 K C -1.603 174.803 176.600 -0.323 0.000 1.027 31 K CA 0.007 56.055 56.287 -0.398 0.000 0.909 31 K CB 0.585 32.449 32.500 -1.060 0.000 1.062 31 K HN 0.532 nan 8.250 nan 0.000 0.465 32 Y N 1.600 121.835 120.300 -0.108 0.000 2.634 32 Y HA 0.437 4.964 4.550 -0.038 0.000 0.340 32 Y C -0.546 175.414 175.900 0.101 0.000 1.058 32 Y CA -0.528 57.552 58.100 -0.033 0.000 1.081 32 Y CB 1.890 40.313 38.460 -0.061 0.000 1.295 32 Y HN 0.806 nan 8.280 nan 0.000 0.487 33 H N -1.678 117.540 119.070 0.247 0.000 3.038 33 H HA 0.663 5.199 4.556 -0.033 0.000 0.362 33 H C -1.242 174.201 175.328 0.192 0.000 1.167 33 H CA -1.358 54.795 56.048 0.175 0.000 1.197 33 H CB 1.358 31.157 29.762 0.062 0.000 1.840 33 H HN 0.811 nan 8.280 nan 0.000 0.540 34 G N 3.064 112.052 108.800 0.313 0.000 2.671 34 G HA2 0.501 4.441 3.960 -0.034 0.000 0.318 34 G HA3 0.501 4.441 3.960 -0.034 0.000 0.318 34 G C -0.052 175.014 174.900 0.276 0.000 1.250 34 G CA -0.912 44.318 45.100 0.217 0.000 1.028 34 G HN 0.964 nan 8.290 nan 0.000 0.501 35 L N 0.971 122.384 121.223 0.317 0.000 3.843 35 L HA -0.302 4.017 4.340 -0.034 0.000 0.411 35 L C 1.774 178.742 176.870 0.164 0.000 1.205 35 L CA 0.809 55.785 54.840 0.227 0.000 0.945 35 L CB -1.162 40.977 42.059 0.134 0.000 1.929 35 L HN 1.334 nan 8.230 nan 0.000 0.934 36 G N -0.755 108.161 108.800 0.194 0.000 2.234 36 G HA2 -0.339 3.600 3.960 -0.034 0.000 0.235 36 G HA3 -0.339 3.600 3.960 -0.034 0.000 0.235 36 G C 0.159 175.030 174.900 -0.049 0.000 0.997 36 G CA 0.315 45.374 45.100 -0.068 0.000 0.623 36 G HN 0.583 nan 8.290 nan 0.000 0.514 37 N N 2.137 120.853 118.700 0.027 0.000 2.448 37 N HA 0.334 5.054 4.740 -0.034 0.000 0.250 37 N C -0.556 174.799 175.510 -0.257 0.000 1.136 37 N CA 0.125 53.103 53.050 -0.121 0.000 0.953 37 N CB 0.195 38.725 38.487 0.072 0.000 1.251 37 N HN 0.506 nan 8.380 nan 0.000 0.502 38 D N 2.838 122.980 120.400 -0.429 0.000 2.175 38 D HA 0.258 4.877 4.640 -0.034 0.000 0.248 38 D C -0.572 175.311 176.300 -0.695 0.000 1.047 38 D CA -0.094 53.721 54.000 -0.308 0.000 0.883 38 D CB 0.926 41.656 40.800 -0.116 0.000 1.180 38 D HN 0.201 nan 8.370 nan 0.000 0.438 39 F N -0.539 119.412 119.950 0.001 0.000 2.629 39 F HA 0.451 4.957 4.527 -0.035 0.000 0.316 39 F C 0.038 175.770 175.800 -0.114 0.000 1.081 39 F CA -1.213 56.745 58.000 -0.069 0.000 0.954 39 F CB 1.774 40.722 39.000 -0.087 0.000 1.337 39 F HN 0.119 nan 8.300 nan 0.000 0.474 40 I N 3.200 123.777 120.570 0.012 0.000 2.307 40 I HA 0.287 4.436 4.170 -0.034 0.000 0.289 40 I C -1.179 174.811 176.117 -0.210 0.000 1.021 40 I CA -0.493 60.720 61.300 -0.145 0.000 1.224 40 I CB 0.921 38.710 38.000 -0.350 0.000 1.376 40 I HN 0.233 nan 8.210 nan 0.000 0.470 41 L N 7.931 129.005 121.223 -0.248 0.000 2.295 41 L HA 0.540 4.860 4.340 -0.034 0.000 0.285 41 L C -0.175 176.406 176.870 -0.482 0.000 1.035 41 L CA -0.397 54.098 54.840 -0.574 0.000 0.806 41 L CB 1.733 43.121 42.059 -1.119 0.000 1.214 41 L HN 0.368 nan 8.230 nan 0.000 0.426 42 V N 1.103 120.812 119.914 -0.342 0.000 2.656 42 V HA 0.537 4.636 4.120 -0.034 0.000 0.307 42 V C -0.867 175.341 176.094 0.190 0.000 1.051 42 V CA -0.714 61.577 62.300 -0.014 0.000 0.893 42 V CB 2.003 33.804 31.823 -0.037 0.000 0.999 42 V HN 0.729 nan 8.190 nan 0.000 0.426 43 D N 4.417 124.998 120.400 0.302 0.000 2.344 43 D HA 0.191 4.811 4.640 -0.034 0.000 0.253 43 D C 0.065 176.449 176.300 0.140 0.000 1.255 43 D CA 0.492 54.596 54.000 0.173 0.000 0.894 43 D CB 0.404 41.236 40.800 0.053 0.000 1.067 43 D HN 0.730 nan 8.370 nan 0.000 0.492 44 N N 3.604 122.389 118.700 0.141 0.000 2.416 44 N HA 0.099 4.819 4.740 -0.034 0.000 0.267 44 N C 0.706 176.281 175.510 0.109 0.000 1.294 44 N CA -0.130 53.013 53.050 0.154 0.000 0.891 44 N CB 0.252 38.885 38.487 0.243 0.000 1.238 44 N HN 0.358 nan 8.380 nan 0.000 0.508 45 R N -0.374 120.173 120.500 0.078 0.000 2.280 45 R HA 0.034 4.354 4.340 -0.034 0.000 0.207 45 R C 0.324 176.664 176.300 0.067 0.000 1.043 45 R CA 0.622 56.775 56.100 0.088 0.000 1.006 45 R CB 0.310 30.656 30.300 0.075 0.000 0.885 45 R HN 0.135 nan 8.270 nan 0.000 0.467 46 D N -0.369 120.064 120.400 0.054 0.000 2.347 46 D HA 0.025 4.645 4.640 -0.034 0.000 0.213 46 D C 0.258 176.580 176.300 0.037 0.000 0.985 46 D CA 0.728 54.752 54.000 0.040 0.000 0.879 46 D CB 0.524 41.346 40.800 0.037 0.000 0.919 46 D HN -0.021 nan 8.370 nan 0.000 0.526 47 S N -1.348 114.378 115.700 0.043 0.000 2.570 47 S HA 0.244 4.694 4.470 -0.034 0.000 0.270 47 S C 0.484 175.098 174.600 0.023 0.000 1.149 47 S CA -0.475 57.742 58.200 0.028 0.000 0.837 47 S CB 1.556 64.770 63.200 0.023 0.000 1.124 47 S HN -0.051 nan 8.310 nan 0.000 0.465 48 S N 1.206 116.912 115.700 0.010 0.000 2.593 48 S HA 0.188 4.638 4.470 -0.034 0.000 0.217 48 S C 0.355 174.938 174.600 -0.027 0.000 0.966 48 S CA -0.035 58.167 58.200 0.002 0.000 0.914 48 S CB -0.301 62.900 63.200 0.003 0.000 0.776 48 S HN 0.708 nan 8.310 nan 0.000 0.523 49 E N 2.296 122.476 120.200 -0.033 0.000 2.133 49 E HA 0.393 4.723 4.350 -0.034 0.000 0.274 49 E C -2.921 173.611 176.600 -0.113 0.000 0.930 49 E CA -2.832 53.534 56.400 -0.057 0.000 0.770 49 E CB 0.958 30.645 29.700 -0.022 0.000 1.104 49 E HN 0.095 nan 8.360 nan 0.000 0.403 50 P HA -0.051 nan 4.420 nan 0.000 0.264 50 P C -0.104 177.098 177.300 -0.163 0.000 1.183 50 P CA 0.218 63.006 63.100 -0.519 0.000 0.763 50 P CB 0.625 31.752 31.700 -0.955 0.000 0.807 51 K N 2.369 122.778 120.400 0.014 0.000 2.209 51 K HA -0.064 4.236 4.320 -0.034 0.000 0.204 51 K C 1.157 177.853 176.600 0.160 0.000 1.048 51 K CA 1.087 57.455 56.287 0.134 0.000 0.940 51 K CB -0.358 32.269 32.500 0.212 0.000 0.729 51 K HN 0.544 nan 8.250 nan 0.000 0.451 52 I N -2.510 118.207 120.570 0.246 0.000 2.957 52 I HA 0.299 4.448 4.170 -0.034 0.000 0.310 52 I C 0.115 176.400 176.117 0.280 0.000 1.063 52 I CA -1.205 60.244 61.300 0.249 0.000 1.033 52 I CB 1.910 40.087 38.000 0.294 0.000 1.230 52 I HN -0.176 nan 8.210 nan 0.000 0.447 53 T N -0.353 114.317 114.554 0.194 0.000 2.847 53 T HA 0.297 4.627 4.350 -0.034 0.000 0.279 53 T C 0.673 175.416 174.700 0.072 0.000 0.984 53 T CA -0.329 61.840 62.100 0.115 0.000 0.988 53 T CB 1.420 70.305 68.868 0.028 0.000 1.040 53 T HN 0.789 nan 8.240 nan 0.000 0.528 54 Q N -0.025 119.621 119.800 -0.257 0.000 2.119 54 Q HA -0.121 4.199 4.340 -0.034 0.000 0.201 54 Q C 2.136 178.023 176.000 -0.188 0.000 0.972 54 Q CA 1.548 57.017 55.803 -0.558 0.000 0.847 54 Q CB -0.152 28.144 28.738 -0.737 0.000 0.903 54 Q HN 0.739 nan 8.270 nan 0.000 0.433 55 E N 0.907 121.042 120.200 -0.108 0.000 2.077 55 E HA -0.182 4.148 4.350 -0.034 0.000 0.193 55 E C 1.875 178.472 176.600 -0.006 0.000 0.989 55 E CA 1.115 57.484 56.400 -0.051 0.000 0.800 55 E CB -0.038 29.637 29.700 -0.040 0.000 0.746 55 E HN 0.341 nan 8.360 nan 0.000 0.452 56 Q N -0.122 119.694 119.800 0.028 0.000 2.119 56 Q HA -0.061 4.259 4.340 -0.034 0.000 0.201 56 Q C 2.194 178.239 176.000 0.075 0.000 0.972 56 Q CA 1.262 57.099 55.803 0.056 0.000 0.847 56 Q CB -0.179 28.609 28.738 0.084 0.000 0.903 56 Q HN 0.307 nan 8.270 nan 0.000 0.433 57 A N 1.212 124.111 122.820 0.132 0.000 1.902 57 A HA -0.128 4.171 4.320 -0.034 0.000 0.217 57 A C 2.322 179.952 177.584 0.077 0.000 1.181 57 A CA 1.553 53.689 52.037 0.165 0.000 0.623 57 A CB -0.803 18.432 19.000 0.392 0.000 0.818 57 A HN 0.395 nan 8.150 nan 0.000 0.443 58 A N -0.133 122.713 122.820 0.044 0.000 1.908 58 A HA -0.198 4.101 4.320 -0.034 0.000 0.218 58 A C 2.127 179.722 177.584 0.017 0.000 1.181 58 A CA 1.915 53.963 52.037 0.019 0.000 0.627 58 A CB -0.440 18.558 19.000 -0.005 0.000 0.818 58 A HN 0.557 nan 8.150 nan 0.000 0.445 59 K N -0.559 119.851 120.400 0.017 0.000 2.057 59 K HA 0.034 4.334 4.320 -0.034 0.000 0.206 59 K C 1.817 178.432 176.600 0.024 0.000 1.050 59 K CA 1.191 57.490 56.287 0.020 0.000 0.935 59 K CB -0.334 32.174 32.500 0.013 0.000 0.715 59 K HN 0.455 nan 8.250 nan 0.000 0.439 60 L N 0.442 121.667 121.223 0.005 0.000 2.201 60 L HA -0.197 4.123 4.340 -0.034 0.000 0.212 60 L C 2.246 179.088 176.870 -0.047 0.000 1.105 60 L CA 0.674 55.492 54.840 -0.036 0.000 0.775 60 L CB -0.310 41.696 42.059 -0.087 0.000 0.913 60 L HN 0.283 nan 8.230 nan 0.000 0.440 61 C N -0.858 118.427 119.300 -0.025 0.000 2.500 61 C HA -0.042 4.397 4.460 -0.034 0.000 0.273 61 C C 1.260 176.244 174.990 -0.010 0.000 1.428 61 C CA -0.806 58.193 59.018 -0.032 0.000 1.766 61 C CB -1.016 26.710 27.740 -0.023 0.000 1.817 61 C HN 0.386 nan 8.230 nan 0.000 0.543 62 D N 0.895 121.311 120.400 0.027 0.000 2.487 62 D HA -0.019 4.600 4.640 -0.034 0.000 0.243 62 D C 0.939 177.261 176.300 0.036 0.000 1.154 62 D CA 0.269 54.308 54.000 0.066 0.000 0.876 62 D CB 0.542 41.439 40.800 0.161 0.000 1.161 62 D HN 0.417 nan 8.370 nan 0.000 0.478 63 R N 2.821 123.324 120.500 0.006 0.000 2.236 63 R HA -0.012 4.307 4.340 -0.034 0.000 0.208 63 R C 1.277 177.530 176.300 -0.077 0.000 1.036 63 R CA 0.586 56.667 56.100 -0.032 0.000 1.001 63 R CB 0.270 30.546 30.300 -0.041 0.000 0.896 63 R HN 0.475 nan 8.270 nan 0.000 0.464 64 N N -0.582 118.039 118.700 -0.131 0.000 2.510 64 N HA 0.041 4.761 4.740 -0.034 0.000 0.186 64 N C 0.938 176.195 175.510 -0.422 0.000 1.051 64 N CA 0.804 53.648 53.050 -0.343 0.000 0.877 64 N CB 0.259 38.405 38.487 -0.569 0.000 1.183 64 N HN 0.114 nan 8.380 nan 0.000 0.443 65 F N 0.703 120.646 119.950 -0.012 0.000 2.749 65 F HA 0.365 4.871 4.527 -0.034 0.000 0.300 65 F C 1.655 177.449 175.800 -0.010 0.000 1.103 65 F CA -0.309 57.685 58.000 -0.010 0.000 1.342 65 F CB 0.546 39.541 39.000 -0.008 0.000 1.098 65 F HN -0.072 nan 8.300 nan 0.000 0.586 66 G N -0.556 108.313 108.800 0.116 0.000 3.257 66 G HA2 0.370 4.309 3.960 -0.034 0.000 0.205 66 G HA3 0.370 4.309 3.960 -0.034 0.000 0.205 66 G C 0.471 175.386 174.900 0.025 0.000 1.234 66 G CA -0.152 44.986 45.100 0.064 0.000 0.918 66 G HN -0.217 nan 8.290 nan 0.000 0.602 67 V N 0.534 120.445 119.914 -0.004 0.000 2.407 67 V HA 0.355 4.455 4.120 -0.034 0.000 0.245 67 V C 1.471 177.585 176.094 0.034 0.000 1.041 67 V CA 1.677 63.988 62.300 0.019 0.000 1.040 67 V CB -0.852 30.892 31.823 -0.132 0.000 0.671 67 V HN 1.938 nan 8.190 nan 0.000 0.455 68 G N -0.198 108.593 108.800 -0.015 0.000 3.436 68 G HA2 0.463 4.402 3.960 -0.034 0.000 0.685 68 G HA3 0.463 4.402 3.960 -0.034 0.000 0.685 68 G C -0.573 174.301 174.900 -0.043 0.000 1.039 68 G CA -0.217 44.872 45.100 -0.018 0.000 0.879 68 G HN 1.409 nan 8.290 nan 0.000 0.478 69 A N 1.848 124.618 122.820 -0.084 0.000 2.544 69 A HA 0.776 5.076 4.320 -0.034 0.000 0.291 69 A C 0.265 177.741 177.584 -0.181 0.000 1.055 69 A CA 0.366 52.315 52.037 -0.147 0.000 0.651 69 A CB 0.511 19.426 19.000 -0.142 0.000 1.296 69 A HN 0.486 nan 8.150 nan 0.000 0.431 70 D N -0.158 120.048 120.400 -0.324 0.000 2.348 70 D HA 0.388 5.008 4.640 -0.034 0.000 0.211 70 D C 0.781 176.995 176.300 -0.144 0.000 0.998 70 D CA 1.951 55.770 54.000 -0.301 0.000 0.873 70 D CB 0.845 41.357 40.800 -0.480 0.000 0.925 70 D HN 1.124 nan 8.370 nan 0.000 0.524 71 G N -0.877 107.884 108.800 -0.065 0.000 2.356 71 G HA2 0.376 4.315 3.960 -0.034 0.000 0.294 71 G HA3 0.376 4.315 3.960 -0.034 0.000 0.294 71 G C -1.804 173.197 174.900 0.169 0.000 1.423 71 G CA -0.624 44.577 45.100 0.169 0.000 0.806 71 G HN -0.086 nan 8.290 nan 0.000 0.527 72 V N 0.682 120.642 119.914 0.078 0.000 2.495 72 V HA 0.631 4.730 4.120 -0.034 0.000 0.298 72 V C -0.137 175.751 176.094 -0.343 0.000 1.031 72 V CA -0.572 61.616 62.300 -0.187 0.000 0.871 72 V CB 1.443 33.102 31.823 -0.274 0.000 0.988 72 V HN 0.616 nan 8.190 nan 0.000 0.432 73 I N 4.624 124.919 120.570 -0.459 0.000 2.433 73 I HA 0.515 4.664 4.170 -0.034 0.000 0.292 73 I C -1.154 174.666 176.117 -0.496 0.000 1.001 73 I CA -0.297 60.779 61.300 -0.375 0.000 1.119 73 I CB 1.785 39.617 38.000 -0.279 0.000 1.289 73 I HN 0.425 nan 8.210 nan 0.000 0.438 74 F N 4.303 124.191 119.950 -0.104 0.000 2.436 74 F HA 0.608 5.114 4.527 -0.035 0.000 0.340 74 F C 0.541 176.389 175.800 0.080 0.000 1.113 74 F CA -0.785 57.181 58.000 -0.056 0.000 1.022 74 F CB 1.618 40.553 39.000 -0.108 0.000 1.128 74 F HN 0.396 nan 8.300 nan 0.000 0.466 75 A N 6.215 129.133 122.820 0.164 0.000 2.279 75 A HA 0.712 5.011 4.320 -0.034 0.000 0.306 75 A C -0.190 177.509 177.584 0.191 0.000 1.300 75 A CA -0.558 51.513 52.037 0.057 0.000 0.925 75 A CB -0.073 18.654 19.000 -0.456 0.000 1.152 75 A HN 0.722 nan 8.150 nan 0.000 0.544 76 M N 3.326 123.110 119.600 0.308 0.000 2.762 76 M HA 0.471 4.931 4.480 -0.034 0.000 0.306 76 M C -2.543 173.919 176.300 0.270 0.000 1.223 76 M CA -2.339 53.097 55.300 0.227 0.000 0.896 76 M CB 1.225 33.925 32.600 0.167 0.000 1.684 76 M HN 0.320 nan 8.290 nan 0.000 0.491 77 P HA 0.100 nan 4.420 nan 0.000 0.272 77 P C 0.042 177.399 177.300 0.094 0.000 1.223 77 P CA 0.012 63.186 63.100 0.123 0.000 0.784 77 P CB 0.143 31.878 31.700 0.059 0.000 0.923 78 G N 0.929 109.739 108.800 0.017 0.000 2.690 78 G HA2 0.340 4.279 3.960 -0.034 0.000 0.239 78 G HA3 0.340 4.279 3.960 -0.034 0.000 0.239 78 G C -0.705 174.179 174.900 -0.027 0.000 1.233 78 G CA -0.207 44.890 45.100 -0.004 0.000 0.847 78 G HN 0.398 nan 8.290 nan 0.000 0.588 79 V N 2.046 121.926 119.914 -0.058 0.000 2.638 79 V HA 0.317 4.417 4.120 -0.034 0.000 0.306 79 V C -0.061 175.934 176.094 -0.163 0.000 1.052 79 V CA -0.963 61.231 62.300 -0.178 0.000 0.885 79 V CB 1.687 33.234 31.823 -0.460 0.000 0.999 79 V HN 0.924 nan 8.190 nan 0.000 0.424 80 N N 3.776 122.398 118.700 -0.130 0.000 2.725 80 N HA -0.220 4.499 4.740 -0.034 0.000 0.251 80 N C 1.114 176.597 175.510 -0.045 0.000 1.031 80 N CA 1.521 54.522 53.050 -0.082 0.000 0.720 80 N CB -0.861 37.572 38.487 -0.089 0.000 0.930 80 N HN 1.600 nan 8.380 nan 0.000 0.543 81 G N -2.185 106.590 108.800 -0.042 0.000 2.195 81 G HA2 -0.338 3.602 3.960 -0.034 0.000 0.246 81 G HA3 -0.338 3.602 3.960 -0.034 0.000 0.246 81 G C 0.334 175.224 174.900 -0.018 0.000 0.984 81 G CA 0.974 46.059 45.100 -0.027 0.000 0.633 81 G HN 1.054 nan 8.290 nan 0.000 0.525 82 T N -1.480 113.069 114.554 -0.008 0.000 2.868 82 T HA 0.507 4.837 4.350 -0.034 0.000 0.292 82 T C 1.058 175.736 174.700 -0.037 0.000 1.028 82 T CA 0.396 62.507 62.100 0.018 0.000 1.059 82 T CB 1.395 70.308 68.868 0.075 0.000 0.991 82 T HN -0.025 nan 8.240 nan 0.000 0.531 83 D N 0.391 120.769 120.400 -0.036 0.000 2.117 83 D HA 0.036 4.656 4.640 -0.034 0.000 0.197 83 D C 0.075 176.028 176.300 -0.579 0.000 0.987 83 D CA 1.775 55.615 54.000 -0.266 0.000 0.829 83 D CB -0.064 40.698 40.800 -0.063 0.000 0.961 83 D HN 0.680 nan 8.370 nan 0.000 0.460 84 Y N -1.414 118.954 120.300 0.113 0.000 2.728 84 Y HA 0.564 5.092 4.550 -0.037 0.000 0.330 84 Y C -0.561 175.402 175.900 0.105 0.000 1.234 84 Y CA -1.395 56.783 58.100 0.130 0.000 1.070 84 Y CB 1.525 40.131 38.460 0.244 0.000 1.300 84 Y HN -0.199 nan 8.280 nan 0.000 0.467 85 A N 1.542 124.559 122.820 0.329 0.000 2.435 85 A HA 0.845 5.145 4.320 -0.034 0.000 0.304 85 A C -1.476 176.213 177.584 0.175 0.000 1.064 85 A CA -0.761 51.401 52.037 0.208 0.000 0.727 85 A CB 1.881 21.012 19.000 0.218 0.000 1.284 85 A HN 0.740 nan 8.150 nan 0.000 0.415 86 M N 1.915 121.522 119.600 0.011 0.000 2.395 86 M HA 0.612 5.072 4.480 -0.034 0.000 0.307 86 M C -1.266 175.045 176.300 0.017 0.000 1.091 86 M CA -0.334 54.974 55.300 0.015 0.000 0.919 86 M CB 1.653 34.046 32.600 -0.345 0.000 1.662 86 M HN 0.819 nan 8.290 nan 0.000 0.440 87 R N 4.081 124.634 120.500 0.090 0.000 2.744 87 R HA 0.763 5.083 4.340 -0.034 0.000 0.279 87 R C -1.411 174.933 176.300 0.075 0.000 0.977 87 R CA -0.777 55.343 56.100 0.033 0.000 0.906 87 R CB 3.045 33.310 30.300 -0.059 0.000 1.197 87 R HN 0.863 nan 8.270 nan 0.000 0.463 88 I N 1.413 121.996 120.570 0.023 0.000 2.769 88 I HA 0.505 4.655 4.170 -0.034 0.000 0.298 88 I C -1.617 174.627 176.117 0.212 0.000 1.128 88 I CA -0.770 60.550 61.300 0.034 0.000 1.031 88 I CB 2.090 40.089 38.000 -0.002 0.000 1.235 88 I HN 0.570 nan 8.210 nan 0.000 0.423 89 F N 5.092 125.155 119.950 0.189 0.000 2.467 89 F HA 0.450 4.958 4.527 -0.032 0.000 0.336 89 F C 0.472 176.329 175.800 0.094 0.000 1.123 89 F CA -1.149 56.938 58.000 0.145 0.000 0.964 89 F CB 1.663 40.780 39.000 0.195 0.000 1.136 89 F HN 0.492 nan 8.300 nan 0.000 0.447 90 N N 0.626 119.475 118.700 0.248 0.000 2.326 90 N HA -0.030 4.690 4.740 -0.034 0.000 0.239 90 N C 1.065 176.633 175.510 0.096 0.000 1.301 90 N CA 0.271 53.400 53.050 0.132 0.000 0.909 90 N CB 1.020 39.542 38.487 0.058 0.000 1.156 90 N HN 0.627 nan 8.380 nan 0.000 0.462 91 S N -0.730 114.990 115.700 0.033 0.000 2.507 91 S HA -0.141 4.308 4.470 -0.034 0.000 0.235 91 S C 0.844 175.448 174.600 0.007 0.000 0.988 91 S CA 0.887 59.091 58.200 0.007 0.000 0.944 91 S CB -0.141 63.034 63.200 -0.041 0.000 0.762 91 S HN 0.710 nan 8.310 nan 0.000 0.526 92 D N -0.044 120.360 120.400 0.006 0.000 2.349 92 D HA 0.236 4.855 4.640 -0.034 0.000 0.214 92 D C 1.431 177.726 176.300 -0.009 0.000 1.063 92 D CA 0.665 54.666 54.000 0.003 0.000 0.847 92 D CB -0.247 40.558 40.800 0.009 0.000 0.933 92 D HN 0.522 nan 8.370 nan 0.000 0.513 93 G N 0.666 109.462 108.800 -0.007 0.000 2.258 93 G HA2 -0.296 3.644 3.960 -0.034 0.000 0.233 93 G HA3 -0.296 3.644 3.960 -0.034 0.000 0.233 93 G C 0.492 175.312 174.900 -0.133 0.000 1.006 93 G CA 0.354 45.405 45.100 -0.080 0.000 0.620 93 G HN 0.790 nan 8.290 nan 0.000 0.511 94 S N 0.051 115.724 115.700 -0.046 0.000 2.584 94 S HA 0.476 4.926 4.470 -0.034 0.000 0.270 94 S C 0.046 174.674 174.600 0.047 0.000 1.346 94 S CA 0.564 58.747 58.200 -0.028 0.000 1.018 94 S CB 1.901 65.101 63.200 0.000 0.000 0.899 94 S HN 0.844 nan 8.310 nan 0.000 0.542 95 E N 2.004 122.248 120.200 0.074 0.000 2.141 95 E HA 0.420 4.749 4.350 -0.034 0.000 0.259 95 E C -2.439 174.230 176.600 0.116 0.000 0.883 95 E CA -2.240 54.284 56.400 0.207 0.000 0.744 95 E CB 0.956 30.830 29.700 0.291 0.000 1.150 95 E HN 0.574 nan 8.360 nan 0.000 0.420 96 P HA 0.103 nan 4.420 nan 0.000 0.278 96 P C -0.142 177.171 177.300 0.020 0.000 1.266 96 P CA -0.231 62.888 63.100 0.032 0.000 0.807 96 P CB 0.986 32.698 31.700 0.019 0.000 1.094 97 E N -0.091 120.100 120.200 -0.015 0.000 2.474 97 E HA 0.170 4.500 4.350 -0.034 0.000 0.194 97 E C 0.627 177.189 176.600 -0.062 0.000 1.041 97 E CA 0.388 56.767 56.400 -0.035 0.000 0.874 97 E CB 0.104 29.779 29.700 -0.042 0.000 0.914 97 E HN 0.313 nan 8.360 nan 0.000 0.498 98 M N 0.026 119.593 119.600 -0.054 0.000 2.895 98 M HA 0.281 4.740 4.480 -0.034 0.000 0.271 98 M C -2.073 174.188 176.300 -0.065 0.000 1.174 98 M CA -0.793 54.460 55.300 -0.079 0.000 0.816 98 M CB 2.264 34.816 32.600 -0.080 0.000 1.647 98 M HN 0.070 nan 8.290 nan 0.000 0.506 99 C N 0.731 119.969 119.300 -0.103 0.000 2.833 99 C HA 0.626 5.066 4.460 -0.034 0.000 0.383 99 C C 1.203 176.116 174.990 -0.128 0.000 1.058 99 C CA 0.219 59.173 59.018 -0.106 0.000 1.259 99 C CB 0.426 28.048 27.740 -0.196 0.000 1.726 99 C HN 1.085 nan 8.230 nan 0.000 0.484 100 G N 3.648 112.407 108.800 -0.068 0.000 2.414 100 G HA2 -0.122 3.818 3.960 -0.034 0.000 0.215 100 G HA3 -0.122 3.818 3.960 -0.034 0.000 0.215 100 G C 1.319 176.191 174.900 -0.047 0.000 1.188 100 G CA 0.954 46.019 45.100 -0.058 0.000 0.783 100 G HN 0.769 nan 8.290 nan 0.000 0.537 101 N N 1.235 119.937 118.700 0.003 0.000 2.166 101 N HA -0.087 4.632 4.740 -0.034 0.000 0.186 101 N C 2.342 177.811 175.510 -0.068 0.000 1.019 101 N CA 1.285 54.371 53.050 0.061 0.000 0.856 101 N CB -0.648 37.982 38.487 0.238 0.000 0.993 101 N HN 0.325 nan 8.380 nan 0.000 0.426 102 G N 0.701 109.291 108.800 -0.351 0.000 2.408 102 G HA2 -0.171 3.768 3.960 -0.034 0.000 0.217 102 G HA3 -0.171 3.768 3.960 -0.034 0.000 0.217 102 G C 1.621 176.335 174.900 -0.310 0.000 1.150 102 G CA 0.471 45.160 45.100 -0.684 0.000 0.776 102 G HN 0.250 nan 8.290 nan 0.000 0.542 103 V N 0.516 120.302 119.914 -0.212 0.000 2.626 103 V HA -0.051 4.048 4.120 -0.034 0.000 0.252 103 V C 2.870 178.941 176.094 -0.038 0.000 1.067 103 V CA 1.671 63.883 62.300 -0.146 0.000 1.081 103 V CB -0.355 31.359 31.823 -0.181 0.000 0.686 103 V HN 0.353 nan 8.190 nan 0.000 0.468 104 R N -1.138 119.338 120.500 -0.040 0.000 2.092 104 R HA -0.131 4.188 4.340 -0.034 0.000 0.231 104 R C 2.278 178.563 176.300 -0.024 0.000 1.119 104 R CA 1.716 57.820 56.100 0.006 0.000 0.970 104 R CB -0.724 29.588 30.300 0.020 0.000 0.864 104 R HN 0.522 nan 8.270 nan 0.000 0.440 105 C N 0.060 119.299 119.300 -0.102 0.000 2.435 105 C HA -0.060 4.380 4.460 -0.034 0.000 0.279 105 C C 2.347 177.097 174.990 -0.401 0.000 1.321 105 C CA -0.013 58.828 59.018 -0.296 0.000 1.752 105 C CB -1.038 26.532 27.740 -0.284 0.000 1.959 105 C HN 0.408 nan 8.230 nan 0.000 0.500 106 F N 2.556 122.292 119.950 -0.357 0.000 2.095 106 F HA -0.112 4.398 4.527 -0.029 0.000 0.298 106 F C 2.376 178.025 175.800 -0.251 0.000 1.104 106 F CA 1.560 59.390 58.000 -0.283 0.000 1.232 106 F CB -0.575 38.284 39.000 -0.235 0.000 0.987 106 F HN 0.162 nan 8.300 nan 0.000 0.475 107 A N 0.574 123.498 122.820 0.173 0.000 1.877 107 A HA -0.197 4.102 4.320 -0.034 0.000 0.216 107 A C 2.346 179.962 177.584 0.053 0.000 1.186 107 A CA 1.806 53.945 52.037 0.169 0.000 0.620 107 A CB -0.703 18.485 19.000 0.313 0.000 0.822 107 A HN 0.461 nan 8.150 nan 0.000 0.443 108 R N -1.997 118.504 120.500 0.001 0.000 2.115 108 R HA -0.017 4.303 4.340 -0.034 0.000 0.230 108 R C 2.043 178.327 176.300 -0.027 0.000 1.111 108 R CA 1.268 57.382 56.100 0.023 0.000 0.976 108 R CB -0.458 29.890 30.300 0.081 0.000 0.870 108 R HN 0.670 nan 8.270 nan 0.000 0.445 109 F N 1.392 121.074 119.950 -0.447 0.000 2.134 109 F HA -0.222 4.289 4.527 -0.027 0.000 0.299 109 F C 2.008 177.570 175.800 -0.397 0.000 1.097 109 F CA 0.969 58.697 58.000 -0.454 0.000 1.264 109 F CB 0.138 38.715 39.000 -0.706 0.000 1.001 109 F HN -0.128 nan 8.300 nan 0.000 0.479 110 I N 0.955 121.176 120.570 -0.582 0.000 2.252 110 I HA -0.248 3.902 4.170 -0.034 0.000 0.245 110 I C 2.845 178.704 176.117 -0.430 0.000 1.102 110 I CA 1.435 62.284 61.300 -0.751 0.000 1.385 110 I CB -2.098 35.248 38.000 -1.091 0.000 1.064 110 I HN 0.218 nan 8.210 nan 0.000 0.414 111 A N 0.305 122.996 122.820 -0.215 0.000 1.978 111 A HA -0.192 4.107 4.320 -0.034 0.000 0.220 111 A C 2.236 179.756 177.584 -0.106 0.000 1.170 111 A CA 1.461 53.454 52.037 -0.073 0.000 0.636 111 A CB -0.380 18.650 19.000 0.050 0.000 0.810 111 A HN 0.379 nan 8.150 nan 0.000 0.448 112 E N -0.155 119.977 120.200 -0.113 0.000 2.051 112 E HA -0.057 4.273 4.350 -0.034 0.000 0.189 112 E C 2.115 178.606 176.600 -0.182 0.000 0.979 112 E CA 0.778 57.125 56.400 -0.089 0.000 0.803 112 E CB -0.386 29.323 29.700 0.014 0.000 0.761 112 E HN 0.665 nan 8.360 nan 0.000 0.451 113 L N 1.119 122.140 121.223 -0.336 0.000 2.042 113 L HA -0.167 4.153 4.340 -0.034 0.000 0.210 113 L C 2.030 178.754 176.870 -0.244 0.000 1.076 113 L CA 1.100 55.717 54.840 -0.373 0.000 0.749 113 L CB -0.162 41.530 42.059 -0.613 0.000 0.893 113 L HN -0.012 nan 8.230 nan 0.000 0.432 114 E N -0.370 119.700 120.200 -0.217 0.000 2.479 114 E HA -0.045 4.285 4.350 -0.034 0.000 0.193 114 E C 0.079 176.619 176.600 -0.100 0.000 1.049 114 E CA -0.096 56.225 56.400 -0.132 0.000 0.870 114 E CB -0.225 29.416 29.700 -0.098 0.000 0.944 114 E HN 0.422 nan 8.360 nan 0.000 0.492 115 N N 1.023 119.659 118.700 -0.105 0.000 2.705 115 N HA -0.196 4.524 4.740 -0.034 0.000 0.255 115 N C -0.810 174.664 175.510 -0.060 0.000 1.008 115 N CA -0.225 52.784 53.050 -0.069 0.000 0.742 115 N CB -0.917 37.538 38.487 -0.053 0.000 0.906 115 N HN 0.107 nan 8.380 nan 0.000 0.541 116 L N 0.762 121.922 121.223 -0.105 0.000 2.399 116 L HA 0.363 4.683 4.340 -0.034 0.000 0.266 116 L C 0.488 177.334 176.870 -0.040 0.000 1.114 116 L CA -0.359 54.372 54.840 -0.182 0.000 0.804 116 L CB 1.282 42.992 42.059 -0.580 0.000 1.146 116 L HN 0.239 nan 8.230 nan 0.000 0.451 117 Q N 1.243 121.118 119.800 0.124 0.000 2.375 117 Q HA 0.603 4.922 4.340 -0.034 0.000 0.271 117 Q C 0.155 176.313 176.000 0.263 0.000 1.074 117 Q CA -0.045 55.854 55.803 0.160 0.000 0.808 117 Q CB 2.325 31.124 28.738 0.102 0.000 1.327 117 Q HN 0.840 nan 8.270 nan 0.000 0.441 118 G N 2.078 110.982 108.800 0.172 0.000 2.584 118 G HA2 -0.269 3.671 3.960 -0.034 0.000 0.229 118 G HA3 -0.269 3.671 3.960 -0.034 0.000 0.229 118 G C -0.596 174.389 174.900 0.141 0.000 1.320 118 G CA -0.240 44.926 45.100 0.111 0.000 0.891 118 G HN 0.577 nan 8.290 nan 0.000 0.573 119 K N 0.705 121.095 120.400 -0.017 0.000 2.322 119 K HA 0.488 4.788 4.320 -0.034 0.000 0.283 119 K C -0.385 176.064 176.600 -0.251 0.000 1.042 119 K CA -0.255 55.995 56.287 -0.061 0.000 0.958 119 K CB 0.111 32.559 32.500 -0.087 0.000 0.984 119 K HN 0.637 nan 8.250 nan 0.000 0.473 120 H N 0.746 119.735 119.070 -0.135 0.000 3.038 120 H HA 0.198 4.736 4.556 -0.030 0.000 0.362 120 H C -1.101 173.909 175.328 -0.531 0.000 1.167 120 H CA -0.764 55.093 56.048 -0.319 0.000 1.197 120 H CB 2.121 31.698 29.762 -0.309 0.000 1.840 120 H HN 0.789 nan 8.280 nan 0.000 0.540 121 S N 1.810 117.176 115.700 -0.557 0.000 2.599 121 S HA 0.834 5.283 4.470 -0.034 0.000 0.294 121 S C -1.132 173.042 174.600 -0.711 0.000 1.094 121 S CA -0.744 57.157 58.200 -0.499 0.000 0.931 121 S CB 1.859 64.954 63.200 -0.176 0.000 1.093 121 S HN 0.350 nan 8.310 nan 0.000 0.488 122 F N 0.013 120.045 119.950 0.137 0.000 2.588 122 F HA 0.575 5.080 4.527 -0.036 0.000 0.310 122 F C 0.240 176.108 175.800 0.113 0.000 1.082 122 F CA -0.838 57.262 58.000 0.168 0.000 0.929 122 F CB 2.231 41.404 39.000 0.289 0.000 1.254 122 F HN 0.713 nan 8.300 nan 0.000 0.455 123 T N 0.621 115.344 114.554 0.281 0.000 2.767 123 T HA 0.789 5.118 4.350 -0.034 0.000 0.288 123 T C -0.568 174.231 174.700 0.166 0.000 0.963 123 T CA -0.422 61.775 62.100 0.161 0.000 1.019 123 T CB 0.610 69.539 68.868 0.101 0.000 0.923 123 T HN 0.466 nan 8.240 nan 0.000 0.468 124 I N 2.561 123.183 120.570 0.086 0.000 2.498 124 I HA 0.297 4.447 4.170 -0.034 0.000 0.290 124 I C -0.328 175.796 176.117 0.012 0.000 1.032 124 I CA -1.145 60.165 61.300 0.017 0.000 1.073 124 I CB 1.966 39.847 38.000 -0.198 0.000 1.251 124 I HN 0.758 nan 8.210 nan 0.000 0.426 125 H N 4.871 123.923 119.070 -0.031 0.000 2.562 125 H HA 0.571 5.106 4.556 -0.035 0.000 0.314 125 H C -0.385 174.912 175.328 -0.052 0.000 1.079 125 H CA -0.056 55.975 56.048 -0.027 0.000 1.349 125 H CB 1.016 30.776 29.762 -0.004 0.000 1.432 125 H HN 0.724 nan 8.280 nan 0.000 0.479 126 T N 0.452 114.630 114.554 -0.627 0.000 2.804 126 T HA 0.353 4.683 4.350 -0.034 0.000 0.290 126 T C 1.342 175.754 174.700 -0.479 0.000 1.099 126 T CA -0.538 61.300 62.100 -0.438 0.000 1.011 126 T CB 1.043 69.755 68.868 -0.260 0.000 1.291 126 T HN 0.545 nan 8.240 nan 0.000 0.523 127 G N -0.519 108.135 108.800 -0.244 0.000 2.586 127 G HA2 0.264 4.203 3.960 -0.034 0.000 0.215 127 G HA3 0.264 4.203 3.960 -0.034 0.000 0.215 127 G C 1.103 175.924 174.900 -0.131 0.000 1.128 127 G CA 0.509 45.518 45.100 -0.151 0.000 0.774 127 G HN 1.203 nan 8.290 nan 0.000 0.543 128 A N -0.986 121.741 122.820 -0.155 0.000 2.390 128 A HA 0.624 4.923 4.320 -0.034 0.000 0.232 128 A C 1.363 178.876 177.584 -0.119 0.000 1.233 128 A CA 1.090 53.059 52.037 -0.114 0.000 0.907 128 A CB -0.011 18.927 19.000 -0.103 0.000 0.967 128 A HN 1.611 nan 8.150 nan 0.000 0.512 129 G N -0.727 107.970 108.800 -0.171 0.000 2.416 129 G HA2 0.092 4.032 3.960 -0.034 0.000 0.203 129 G HA3 0.092 4.032 3.960 -0.034 0.000 0.203 129 G C -0.543 174.290 174.900 -0.111 0.000 1.227 129 G CA -0.297 44.735 45.100 -0.114 0.000 1.041 129 G HN 1.125 nan 8.290 nan 0.000 0.546 130 L N 1.089 122.298 121.223 -0.024 0.000 2.367 130 L HA 0.719 5.038 4.340 -0.034 0.000 0.275 130 L C 0.045 176.902 176.870 -0.021 0.000 1.129 130 L CA -0.398 54.445 54.840 0.005 0.000 0.839 130 L CB 0.480 42.571 42.059 0.054 0.000 1.133 130 L HN 0.556 nan 8.230 nan 0.000 0.453 131 I N 6.220 126.769 120.570 -0.035 0.000 2.533 131 I HA 0.340 4.490 4.170 -0.034 0.000 0.290 131 I C -0.871 175.241 176.117 -0.010 0.000 1.056 131 I CA -0.554 60.716 61.300 -0.049 0.000 1.057 131 I CB 2.003 39.937 38.000 -0.110 0.000 1.240 131 I HN 0.248 nan 8.210 nan 0.000 0.423 132 V N 7.452 127.375 119.914 0.014 0.000 2.340 132 V HA 0.324 4.423 4.120 -0.034 0.000 0.277 132 V C -2.325 173.813 176.094 0.072 0.000 1.017 132 V CA -1.287 61.048 62.300 0.058 0.000 0.820 132 V CB 1.587 33.448 31.823 0.062 0.000 1.028 132 V HN 0.551 nan 8.190 nan 0.000 0.436 133 P HA 0.406 nan 4.420 nan 0.000 0.288 133 P C -0.816 176.559 177.300 0.125 0.000 1.267 133 P CA -0.332 62.842 63.100 0.123 0.000 0.815 133 P CB 2.007 33.798 31.700 0.151 0.000 0.989 134 E N 2.917 123.171 120.200 0.091 0.000 2.241 134 E HA 0.358 4.688 4.350 -0.034 0.000 0.263 134 E C -0.672 175.965 176.600 0.062 0.000 0.882 134 E CA -0.811 55.612 56.400 0.038 0.000 0.769 134 E CB 1.221 30.934 29.700 0.022 0.000 1.185 134 E HN 0.359 nan 8.360 nan 0.000 0.415 135 I N 4.497 125.107 120.570 0.066 0.000 2.471 135 I HA 0.030 4.179 4.170 -0.034 0.000 0.286 135 I C 0.698 176.849 176.117 0.056 0.000 1.079 135 I CA -0.316 61.039 61.300 0.092 0.000 1.398 135 I CB 0.681 38.765 38.000 0.140 0.000 1.403 135 I HN 0.433 nan 8.210 nan 0.000 0.530 136 Q N 4.524 124.356 119.800 0.054 0.000 2.237 136 Q HA 0.141 4.460 4.340 -0.034 0.000 0.219 136 Q C 0.534 176.555 176.000 0.036 0.000 0.999 136 Q CA -0.461 55.364 55.803 0.035 0.000 0.959 136 Q CB 0.811 29.570 28.738 0.035 0.000 1.173 136 Q HN 0.491 nan 8.270 nan 0.000 0.527 137 D N 0.926 121.340 120.400 0.023 0.000 2.117 137 D HA -0.157 4.462 4.640 -0.034 0.000 0.197 137 D C 1.052 177.370 176.300 0.030 0.000 0.987 137 D CA 1.557 55.570 54.000 0.023 0.000 0.829 137 D CB -0.079 40.728 40.800 0.012 0.000 0.961 137 D HN 0.609 nan 8.370 nan 0.000 0.460 138 D N -0.898 119.520 120.400 0.029 0.000 2.378 138 D HA 0.046 4.665 4.640 -0.034 0.000 0.227 138 D C 1.501 177.825 176.300 0.041 0.000 1.012 138 D CA 1.052 55.071 54.000 0.032 0.000 0.905 138 D CB -0.212 40.605 40.800 0.029 0.000 0.895 138 D HN 0.269 nan 8.370 nan 0.000 0.532 139 G N -0.872 107.957 108.800 0.048 0.000 2.213 139 G HA2 -0.309 3.630 3.960 -0.034 0.000 0.236 139 G HA3 -0.309 3.630 3.960 -0.034 0.000 0.236 139 G C 0.313 175.251 174.900 0.063 0.000 0.991 139 G CA 0.157 45.293 45.100 0.059 0.000 0.629 139 G HN 0.476 nan 8.290 nan 0.000 0.517 140 Q N -0.624 119.210 119.800 0.056 0.000 2.414 140 Q HA 0.598 4.917 4.340 -0.034 0.000 0.206 140 Q C -0.125 175.915 176.000 0.067 0.000 1.058 140 Q CA 0.019 55.857 55.803 0.059 0.000 1.025 140 Q CB 1.465 30.234 28.738 0.052 0.000 1.196 140 Q HN 0.310 nan 8.270 nan 0.000 0.586 141 V N 0.943 120.898 119.914 0.068 0.000 2.577 141 V HA 0.300 4.400 4.120 -0.034 0.000 0.303 141 V C -0.720 175.419 176.094 0.076 0.000 1.042 141 V CA -0.803 61.543 62.300 0.078 0.000 0.872 141 V CB 1.630 33.504 31.823 0.084 0.000 0.998 141 V HN 0.561 nan 8.190 nan 0.000 0.423 142 K N 3.841 124.290 120.400 0.082 0.000 2.240 142 K HA 0.743 5.043 4.320 -0.034 0.000 0.271 142 K C -1.332 175.338 176.600 0.116 0.000 1.018 142 K CA -0.373 55.976 56.287 0.102 0.000 0.874 142 K CB 1.613 34.173 32.500 0.100 0.000 1.098 142 K HN 0.522 nan 8.250 nan 0.000 0.458 143 V N 3.255 123.235 119.914 0.111 0.000 2.555 143 V HA 0.143 4.242 4.120 -0.034 0.000 0.302 143 V C -0.563 175.549 176.094 0.029 0.000 1.038 143 V CA -0.968 61.374 62.300 0.069 0.000 0.887 143 V CB 1.641 33.475 31.823 0.019 0.000 0.991 143 V HN 0.807 nan 8.190 nan 0.000 0.434 144 D N 4.797 125.186 120.400 -0.018 0.000 2.393 144 D HA 0.205 4.825 4.640 -0.034 0.000 0.232 144 D C 0.648 176.852 176.300 -0.160 0.000 1.192 144 D CA -0.327 53.534 54.000 -0.232 0.000 0.882 144 D CB 1.145 41.894 40.800 -0.085 0.000 1.038 144 D HN 0.325 nan 8.370 nan 0.000 0.499 145 M N 2.592 122.065 119.600 -0.212 0.000 2.568 145 M HA 0.221 4.681 4.480 -0.034 0.000 0.226 145 M C 1.210 177.409 176.300 -0.168 0.000 1.148 145 M CA 0.119 55.327 55.300 -0.155 0.000 1.007 145 M CB -0.971 31.541 32.600 -0.147 0.000 1.651 145 M HN 0.619 nan 8.290 nan 0.000 0.488 146 G N 1.114 109.812 108.800 -0.169 0.000 2.584 146 G HA2 -0.211 3.729 3.960 -0.034 0.000 0.229 146 G HA3 -0.211 3.729 3.960 -0.034 0.000 0.229 146 G C -0.188 174.443 174.900 -0.449 0.000 1.320 146 G CA -0.161 44.767 45.100 -0.287 0.000 0.891 146 G HN 0.510 nan 8.290 nan 0.000 0.573 147 T N -0.260 114.051 114.554 -0.406 0.000 2.856 147 T HA 0.767 5.096 4.350 -0.034 0.000 0.283 147 T C -2.456 172.138 174.700 -0.177 0.000 1.008 147 T CA -0.799 61.139 62.100 -0.269 0.000 0.997 147 T CB 2.607 71.332 68.868 -0.239 0.000 0.992 147 T HN 0.769 nan 8.240 nan 0.000 0.454 148 P HA 0.405 nan 4.420 nan 0.000 0.275 148 P C -0.808 176.430 177.300 -0.104 0.000 1.227 148 P CA -0.520 62.454 63.100 -0.210 0.000 0.781 148 P CB 0.813 32.258 31.700 -0.425 0.000 0.906 149 I N 3.501 124.022 120.570 -0.082 0.000 2.339 149 I HA 0.178 4.327 4.170 -0.034 0.000 0.290 149 I C 1.382 177.485 176.117 -0.023 0.000 0.994 149 I CA -0.494 60.785 61.300 -0.034 0.000 1.191 149 I CB 1.266 39.250 38.000 -0.026 0.000 1.343 149 I HN 0.229 nan 8.210 nan 0.000 0.458 150 L N 4.953 126.177 121.223 0.002 0.000 2.701 150 L HA 0.244 4.564 4.340 -0.034 0.000 0.238 150 L C 1.048 177.936 176.870 0.030 0.000 1.106 150 L CA -0.136 54.713 54.840 0.016 0.000 0.898 150 L CB -0.109 41.970 42.059 0.034 0.000 1.188 150 L HN 0.489 nan 8.230 nan 0.000 0.508 151 K N 1.903 122.320 120.400 0.028 0.000 2.419 151 K HA 0.112 4.412 4.320 -0.034 0.000 0.282 151 K C 1.260 177.879 176.600 0.032 0.000 1.056 151 K CA 0.395 56.699 56.287 0.030 0.000 1.035 151 K CB 1.303 33.818 32.500 0.025 0.000 0.921 151 K HN 0.127 nan 8.250 nan 0.000 0.472 152 A N 4.730 127.571 122.820 0.035 0.000 1.896 152 A HA -0.314 3.985 4.320 -0.034 0.000 0.220 152 A C 1.888 179.495 177.584 0.038 0.000 1.206 152 A CA 2.126 54.187 52.037 0.040 0.000 0.647 152 A CB -0.748 18.271 19.000 0.031 0.000 0.828 152 A HN 0.985 nan 8.150 nan 0.000 0.455 153 Q N -1.631 118.185 119.800 0.027 0.000 2.437 153 Q HA -0.108 4.212 4.340 -0.034 0.000 0.210 153 Q C 0.242 176.259 176.000 0.027 0.000 0.972 153 Q CA 1.357 57.174 55.803 0.025 0.000 0.903 153 Q CB -0.199 28.550 28.738 0.018 0.000 0.967 153 Q HN 0.557 nan 8.270 nan 0.000 0.486 154 D N 0.338 120.754 120.400 0.027 0.000 2.360 154 D HA 0.056 4.676 4.640 -0.034 0.000 0.210 154 D C 1.733 178.047 176.300 0.024 0.000 1.047 154 D CA 0.083 54.096 54.000 0.022 0.000 0.854 154 D CB 0.554 41.363 40.800 0.016 0.000 0.936 154 D HN 0.082 nan 8.370 nan 0.000 0.514 155 V N 1.943 121.880 119.914 0.038 0.000 2.255 155 V HA -0.078 4.022 4.120 -0.034 0.000 0.247 155 V C -1.573 174.543 176.094 0.036 0.000 1.051 155 V CA 1.480 63.806 62.300 0.043 0.000 1.018 155 V CB -1.183 30.689 31.823 0.081 0.000 0.641 155 V HN 0.225 nan 8.190 nan 0.000 0.445 156 P HA 0.391 nan 4.420 nan 0.000 0.290 156 P C -0.830 176.563 177.300 0.154 0.000 1.283 156 P CA 0.158 63.307 63.100 0.083 0.000 0.869 156 P CB 2.330 34.065 31.700 0.059 0.000 1.100 157 T N 0.061 114.680 114.554 0.108 0.000 2.894 157 T HA 0.309 4.638 4.350 -0.034 0.000 0.309 157 T C 0.356 175.034 174.700 -0.036 0.000 1.208 157 T CA -0.612 61.522 62.100 0.056 0.000 1.016 157 T CB 1.185 70.121 68.868 0.113 0.000 1.192 157 T HN 0.261 nan 8.240 nan 0.000 0.491 158 K N 2.014 122.339 120.400 -0.125 0.000 2.374 158 K HA 0.342 4.641 4.320 -0.034 0.000 0.196 158 K C 0.497 177.044 176.600 -0.089 0.000 1.023 158 K CA -0.085 56.150 56.287 -0.086 0.000 1.103 158 K CB 0.146 32.595 32.500 -0.085 0.000 0.848 158 K HN 0.455 nan 8.250 nan 0.000 0.528 159 L N 1.619 122.768 121.223 -0.123 0.000 2.461 159 L HA 0.025 4.345 4.340 -0.034 0.000 0.272 159 L C 0.318 177.171 176.870 -0.029 0.000 1.197 159 L CA -0.011 54.780 54.840 -0.082 0.000 0.836 159 L CB 0.890 42.898 42.059 -0.085 0.000 1.105 159 L HN -0.009 nan 8.230 nan 0.000 0.477 160 S N 0.710 116.401 115.700 -0.014 0.000 2.562 160 S HA 0.348 4.797 4.470 -0.034 0.000 0.275 160 S C 0.374 174.982 174.600 0.014 0.000 1.281 160 S CA -0.676 57.525 58.200 0.001 0.000 1.045 160 S CB 1.457 64.659 63.200 0.003 0.000 0.962 160 S HN 0.763 nan 8.310 nan 0.000 0.503 161 G N 1.007 109.818 108.800 0.019 0.000 2.398 161 G HA2 0.210 4.149 3.960 -0.034 0.000 0.246 161 G HA3 0.210 4.149 3.960 -0.034 0.000 0.246 161 G C 0.448 175.365 174.900 0.028 0.000 1.289 161 G CA -0.654 44.463 45.100 0.028 0.000 0.869 161 G HN 0.931 nan 8.290 nan 0.000 0.543 162 N N 0.005 118.726 118.700 0.034 0.000 2.159 162 N HA 0.125 4.844 4.740 -0.034 0.000 0.217 162 N C 0.366 175.897 175.510 0.034 0.000 1.223 162 N CA -0.393 52.676 53.050 0.032 0.000 0.896 162 N CB 0.714 39.222 38.487 0.034 0.000 1.064 162 N HN 0.400 nan 8.380 nan 0.000 0.518 163 K N 1.110 121.534 120.400 0.038 0.000 2.814 163 K HA 0.329 4.628 4.320 -0.034 0.000 0.205 163 K C 0.216 176.841 176.600 0.042 0.000 1.093 163 K CA 0.019 56.331 56.287 0.041 0.000 1.035 163 K CB 0.480 33.010 32.500 0.049 0.000 1.220 163 K HN 0.237 nan 8.250 nan 0.000 0.576 164 G N 2.734 111.555 108.800 0.035 0.000 2.527 164 G HA2 -0.323 3.617 3.960 -0.034 0.000 0.268 164 G HA3 -0.323 3.617 3.960 -0.034 0.000 0.268 164 G C 0.227 175.147 174.900 0.033 0.000 1.175 164 G CA 0.240 45.360 45.100 0.034 0.000 0.962 164 G HN 0.626 nan 8.290 nan 0.000 0.560 165 E N 1.187 121.408 120.200 0.035 0.000 2.463 165 E HA 0.504 4.833 4.350 -0.034 0.000 0.193 165 E C 0.992 177.614 176.600 0.037 0.000 1.041 165 E CA 0.321 56.740 56.400 0.032 0.000 0.879 165 E CB 0.612 30.329 29.700 0.029 0.000 0.997 165 E HN 0.796 nan 8.360 nan 0.000 0.478 166 A N 1.037 123.883 122.820 0.043 0.000 2.304 166 A HA 0.420 4.720 4.320 -0.034 0.000 0.301 166 A C -0.020 177.595 177.584 0.051 0.000 1.132 166 A CA -0.506 51.561 52.037 0.049 0.000 0.819 166 A CB 0.947 19.982 19.000 0.058 0.000 1.094 166 A HN 0.047 nan 8.150 nan 0.000 0.492 167 V N 3.021 122.970 119.914 0.057 0.000 2.334 167 V HA 0.367 4.466 4.120 -0.034 0.000 0.267 167 V C -0.453 175.687 176.094 0.076 0.000 1.040 167 V CA -0.183 62.156 62.300 0.064 0.000 0.866 167 V CB 0.713 32.580 31.823 0.072 0.000 1.019 167 V HN 0.567 nan 8.190 nan 0.000 0.468 168 V N 3.858 123.817 119.914 0.075 0.000 2.483 168 V HA 0.430 4.530 4.120 -0.034 0.000 0.297 168 V C 0.465 176.613 176.094 0.089 0.000 1.027 168 V CA -0.688 61.664 62.300 0.085 0.000 0.855 168 V CB 1.306 33.174 31.823 0.075 0.000 0.995 168 V HN 1.015 nan 8.190 nan 0.000 0.424 169 E N 2.138 122.409 120.200 0.118 0.000 2.228 169 E HA -0.249 4.081 4.350 -0.034 0.000 0.213 169 E C 0.218 176.881 176.600 0.105 0.000 1.282 169 E CA 0.520 56.995 56.400 0.126 0.000 0.707 169 E CB -0.381 29.376 29.700 0.094 0.000 1.150 169 E HN 0.972 nan 8.360 nan 0.000 0.362 170 A N 1.478 124.362 122.820 0.106 0.000 2.295 170 A HA 0.460 4.760 4.320 -0.034 0.000 0.318 170 A C 0.009 177.652 177.584 0.098 0.000 1.134 170 A CA -0.317 51.770 52.037 0.084 0.000 0.827 170 A CB 1.064 20.104 19.000 0.065 0.000 1.136 170 A HN 0.407 nan 8.150 nan 0.000 0.493 171 E N 1.050 121.296 120.200 0.077 0.000 2.344 171 E HA 0.373 4.702 4.350 -0.034 0.000 0.270 171 E C -1.321 175.319 176.600 0.066 0.000 1.021 171 E CA -0.184 56.268 56.400 0.086 0.000 0.887 171 E CB 0.503 30.241 29.700 0.063 0.000 0.997 171 E HN 0.549 nan 8.360 nan 0.000 0.429 172 L N 5.946 127.225 121.223 0.093 0.000 2.404 172 L HA 0.341 4.661 4.340 -0.034 0.000 0.272 172 L C -1.315 175.589 176.870 0.056 0.000 0.980 172 L CA -0.949 53.891 54.840 0.000 0.000 0.836 172 L CB 1.849 43.881 42.059 -0.046 0.000 1.238 172 L HN 0.428 nan 8.230 nan 0.000 0.408 173 V N 5.825 125.774 119.914 0.058 0.000 2.389 173 V HA 0.231 4.330 4.120 -0.034 0.000 0.264 173 V C 0.154 176.349 176.094 0.169 0.000 1.049 173 V CA -0.382 61.993 62.300 0.124 0.000 0.932 173 V CB 1.367 33.249 31.823 0.099 0.000 1.011 173 V HN 0.453 nan 8.190 nan 0.000 0.475 174 V N 4.391 124.383 119.914 0.130 0.000 2.347 174 V HA 0.352 4.452 4.120 -0.034 0.000 0.280 174 V C 0.512 176.652 176.094 0.077 0.000 1.021 174 V CA -0.452 61.856 62.300 0.014 0.000 0.847 174 V CB 1.056 32.630 31.823 -0.415 0.000 0.990 174 V HN 0.988 nan 8.190 nan 0.000 0.444 175 D N 4.491 124.913 120.400 0.036 0.000 2.686 175 D HA -0.196 4.423 4.640 -0.034 0.000 0.235 175 D C 1.333 177.667 176.300 0.057 0.000 1.160 175 D CA 1.938 55.957 54.000 0.031 0.000 0.645 175 D CB -1.049 39.772 40.800 0.035 0.000 1.039 175 D HN 1.406 nan 8.370 nan 0.000 0.423 176 G N -2.105 106.730 108.800 0.058 0.000 2.184 176 G HA2 -0.281 3.658 3.960 -0.034 0.000 0.264 176 G HA3 -0.281 3.658 3.960 -0.034 0.000 0.264 176 G C 0.379 175.324 174.900 0.076 0.000 0.975 176 G CA 0.395 45.529 45.100 0.056 0.000 0.642 176 G HN 0.885 nan 8.290 nan 0.000 0.536 177 V N 1.063 121.054 119.914 0.129 0.000 2.513 177 V HA 0.655 4.754 4.120 -0.034 0.000 0.299 177 V C 0.500 176.709 176.094 0.190 0.000 1.035 177 V CA -0.376 62.004 62.300 0.133 0.000 0.889 177 V CB 1.895 33.825 31.823 0.177 0.000 0.988 177 V HN 0.265 nan 8.190 nan 0.000 0.440 178 S N 4.003 119.752 115.700 0.081 0.000 2.439 178 S HA 0.433 4.883 4.470 -0.034 0.000 0.282 178 S C -0.871 173.779 174.600 0.083 0.000 1.170 178 S CA -0.370 57.894 58.200 0.107 0.000 1.054 178 S CB 0.135 63.364 63.200 0.050 0.000 0.956 178 S HN 0.592 nan 8.310 nan 0.000 0.490 179 W N 2.130 123.474 121.300 0.072 0.000 2.655 179 W HA 0.457 5.097 4.660 -0.034 0.000 0.358 179 W C 0.324 176.912 176.519 0.115 0.000 1.100 179 W CA -0.876 56.549 57.345 0.134 0.000 1.195 179 W CB 0.857 30.461 29.460 0.241 0.000 1.403 179 W HN 0.475 nan 8.180 nan 0.000 0.589 180 N N 0.870 119.802 118.700 0.388 0.000 2.372 180 N HA 0.595 5.315 4.740 -0.034 0.000 0.291 180 N C -1.213 174.478 175.510 0.303 0.000 1.024 180 N CA -0.542 52.670 53.050 0.269 0.000 0.873 180 N CB 1.757 40.364 38.487 0.200 0.000 1.206 180 N HN 0.241 nan 8.380 nan 0.000 0.486 181 V N -0.534 119.521 119.914 0.234 0.000 3.130 181 V HA 0.705 4.805 4.120 -0.034 0.000 0.310 181 V C -0.476 175.716 176.094 0.164 0.000 1.158 181 V CA -0.514 61.905 62.300 0.200 0.000 1.029 181 V CB 1.984 33.934 31.823 0.211 0.000 1.057 181 V HN 0.441 nan 8.190 nan 0.000 0.436 182 T N 1.514 116.149 114.554 0.134 0.000 2.848 182 T HA 0.578 4.908 4.350 -0.034 0.000 0.285 182 T C -0.740 174.007 174.700 0.079 0.000 0.995 182 T CA -0.200 61.970 62.100 0.117 0.000 0.970 182 T CB 1.139 70.094 68.868 0.145 0.000 0.976 182 T HN 1.021 nan 8.240 nan 0.000 0.441 183 C N 3.305 122.657 119.300 0.086 0.000 2.351 183 C HA 0.904 5.344 4.460 -0.034 0.000 0.326 183 C C 0.112 175.125 174.990 0.038 0.000 1.272 183 C CA -0.808 58.258 59.018 0.080 0.000 1.650 183 C CB 0.221 28.056 27.740 0.159 0.000 2.257 183 C HN 0.801 nan 8.230 nan 0.000 0.505 184 V N 2.646 122.569 119.914 0.015 0.000 3.012 184 V HA 0.863 4.962 4.120 -0.034 0.000 0.307 184 V C -0.675 175.431 176.094 0.021 0.000 1.166 184 V CA -0.012 62.276 62.300 -0.020 0.000 0.974 184 V CB 2.225 33.986 31.823 -0.104 0.000 1.040 184 V HN 0.894 nan 8.190 nan 0.000 0.428 185 S N 6.255 121.955 115.700 0.001 0.000 2.501 185 S HA 0.726 5.175 4.470 -0.034 0.000 0.301 185 S C -0.113 174.483 174.600 -0.006 0.000 1.096 185 S CA -0.793 57.426 58.200 0.033 0.000 1.063 185 S CB 1.574 64.775 63.200 0.001 0.000 1.042 185 S HN 0.829 nan 8.310 nan 0.000 0.494 186 M N 4.058 123.684 119.600 0.044 0.000 2.785 186 M HA 0.298 4.758 4.480 -0.034 0.000 0.374 186 M C 1.197 177.482 176.300 -0.026 0.000 1.221 186 M CA 0.448 55.726 55.300 -0.037 0.000 0.912 186 M CB -0.309 32.251 32.600 -0.066 0.000 1.355 186 M HN 1.095 nan 8.290 nan 0.000 0.513 187 G N 1.599 110.384 108.800 -0.026 0.000 2.611 187 G HA2 -0.240 3.699 3.960 -0.034 0.000 0.208 187 G HA3 -0.240 3.699 3.960 -0.034 0.000 0.208 187 G C 0.109 174.988 174.900 -0.034 0.000 1.201 187 G CA 0.023 45.099 45.100 -0.039 0.000 0.739 187 G HN 0.534 nan 8.290 nan 0.000 0.528 188 N N 2.677 121.360 118.700 -0.028 0.000 2.489 188 N HA 0.644 5.364 4.740 -0.034 0.000 0.284 188 N C -2.932 172.468 175.510 -0.184 0.000 1.158 188 N CA -2.082 50.906 53.050 -0.103 0.000 0.965 188 N CB 1.917 40.330 38.487 -0.124 0.000 1.195 188 N HN 0.376 nan 8.380 nan 0.000 0.506 189 P HA 0.214 nan 4.420 nan 0.000 0.279 189 P C -1.016 175.908 177.300 -0.627 0.000 1.239 189 P CA 0.221 63.140 63.100 -0.301 0.000 0.789 189 P CB 0.734 32.316 31.700 -0.197 0.000 0.933 190 H N 0.705 119.657 119.070 -0.197 0.000 2.771 190 H HA 0.262 4.797 4.556 -0.034 0.000 0.361 190 H C -0.658 174.504 175.328 -0.275 0.000 1.108 190 H CA -0.432 55.471 56.048 -0.243 0.000 1.201 190 H CB 2.052 31.697 29.762 -0.194 0.000 1.681 190 H HN 0.455 nan 8.280 nan 0.000 0.534 191 C N 5.801 124.938 119.300 -0.270 0.000 2.321 191 C HA 0.563 5.003 4.460 -0.034 0.000 0.323 191 C C -0.568 174.242 174.990 -0.300 0.000 1.191 191 C CA -0.518 58.339 59.018 -0.269 0.000 1.455 191 C CB -1.800 25.677 27.740 -0.437 0.000 2.083 191 C HN 0.544 nan 8.230 nan 0.000 0.442 192 I N 4.939 125.382 120.570 -0.212 0.000 2.412 192 I HA 0.613 4.762 4.170 -0.034 0.000 0.296 192 I C 0.585 176.531 176.117 -0.285 0.000 0.987 192 I CA 0.340 61.447 61.300 -0.323 0.000 1.180 192 I CB 1.985 39.834 38.000 -0.252 0.000 1.340 192 I HN 0.626 nan 8.210 nan 0.000 0.455 193 T N 4.745 119.028 114.554 -0.451 0.000 2.912 193 T HA 0.556 4.886 4.350 -0.034 0.000 0.299 193 T C -0.358 174.176 174.700 -0.276 0.000 1.052 193 T CA -0.248 61.748 62.100 -0.172 0.000 0.996 193 T CB 0.560 69.433 68.868 0.009 0.000 1.070 193 T HN 0.301 nan 8.240 nan 0.000 0.465 194 F N 2.605 122.636 119.950 0.136 0.000 2.654 194 F HA 0.616 5.122 4.527 -0.034 0.000 0.303 194 F C 1.356 177.254 175.800 0.163 0.000 1.099 194 F CA 0.143 58.220 58.000 0.128 0.000 1.270 194 F CB 0.946 39.995 39.000 0.080 0.000 1.024 194 F HN 0.961 nan 8.300 nan 0.000 0.548 195 G N 0.073 109.097 108.800 0.373 0.000 2.359 195 G HA2 0.072 4.012 3.960 -0.034 0.000 0.314 195 G HA3 0.072 4.012 3.960 -0.034 0.000 0.314 195 G C -1.285 173.690 174.900 0.124 0.000 1.364 195 G CA -1.374 43.867 45.100 0.236 0.000 0.978 195 G HN -0.048 nan 8.290 nan 0.000 0.615 196 K N 0.150 120.391 120.400 -0.266 0.000 2.219 196 K HA 0.329 4.629 4.320 -0.034 0.000 0.258 196 K C 0.662 177.188 176.600 -0.124 0.000 1.008 196 K CA -0.439 55.587 56.287 -0.434 0.000 0.928 196 K CB 0.874 32.950 32.500 -0.706 0.000 0.983 196 K HN 0.553 nan 8.250 nan 0.000 0.484 197 K N 0.725 121.084 120.400 -0.068 0.000 2.447 197 K HA -0.035 4.264 4.320 -0.034 0.000 0.281 197 K C 0.469 177.048 176.600 -0.035 0.000 1.031 197 K CA 0.916 57.202 56.287 -0.003 0.000 1.019 197 K CB 0.047 32.561 32.500 0.023 0.000 0.918 197 K HN 0.775 nan 8.250 nan 0.000 0.476 198 G N 2.631 111.424 108.800 -0.012 0.000 2.179 198 G HA2 -0.243 3.696 3.960 -0.034 0.000 0.257 198 G HA3 -0.243 3.696 3.960 -0.034 0.000 0.257 198 G C 0.250 175.129 174.900 -0.036 0.000 1.010 198 G CA 0.203 45.292 45.100 -0.019 0.000 0.736 198 G HN 0.931 nan 8.290 nan 0.000 0.513 199 G N -0.499 108.272 108.800 -0.048 0.000 2.597 199 G HA2 0.841 4.781 3.960 -0.034 0.000 0.317 199 G HA3 0.841 4.781 3.960 -0.034 0.000 0.317 199 G C -1.382 173.502 174.900 -0.027 0.000 1.230 199 G CA -0.444 44.618 45.100 -0.063 0.000 0.996 199 G HN 0.344 nan 8.290 nan 0.000 0.490 200 P HA 0.270 nan 4.420 nan 0.000 0.282 200 P C -0.549 176.767 177.300 0.027 0.000 1.287 200 P CA -0.781 62.320 63.100 0.002 0.000 0.792 200 P CB 0.929 32.627 31.700 -0.003 0.000 1.163 201 N N -0.445 118.282 118.700 0.045 0.000 2.340 201 N HA 0.122 4.842 4.740 -0.034 0.000 0.236 201 N C 0.170 175.726 175.510 0.077 0.000 1.296 201 N CA 0.043 53.140 53.050 0.080 0.000 0.896 201 N CB 0.003 38.535 38.487 0.074 0.000 1.127 201 N HN 0.331 nan 8.380 nan 0.000 0.442 202 L N 1.143 122.434 121.223 0.112 0.000 2.379 202 L HA 0.312 4.631 4.340 -0.034 0.000 0.269 202 L C 0.834 177.749 176.870 0.075 0.000 1.084 202 L CA -0.495 54.408 54.840 0.104 0.000 0.802 202 L CB 0.777 42.935 42.059 0.164 0.000 1.175 202 L HN 0.152 nan 8.230 nan 0.000 0.448 203 K N 2.377 122.809 120.400 0.052 0.000 2.459 203 K HA 0.168 4.468 4.320 -0.034 0.000 0.218 203 K C 0.881 177.495 176.600 0.024 0.000 1.067 203 K CA -0.242 56.065 56.287 0.032 0.000 1.045 203 K CB 1.320 33.832 32.500 0.020 0.000 1.623 203 K HN 0.414 nan 8.250 nan 0.000 0.509 204 V N 1.008 120.942 119.914 0.033 0.000 2.311 204 V HA -0.321 3.779 4.120 -0.034 0.000 0.256 204 V C 1.352 177.435 176.094 -0.018 0.000 1.077 204 V CA 2.039 64.349 62.300 0.018 0.000 1.067 204 V CB -0.166 31.681 31.823 0.039 0.000 0.659 204 V HN 0.571 nan 8.190 nan 0.000 0.451 205 D N -0.543 119.853 120.400 -0.007 0.000 2.350 205 D HA -0.094 4.526 4.640 -0.034 0.000 0.216 205 D C 1.557 177.844 176.300 -0.021 0.000 0.968 205 D CA 0.799 54.791 54.000 -0.013 0.000 0.894 205 D CB -0.213 40.586 40.800 -0.002 0.000 0.909 205 D HN 0.501 nan 8.370 nan 0.000 0.520 206 D N -0.151 120.237 120.400 -0.020 0.000 2.349 206 D HA 0.061 4.681 4.640 -0.034 0.000 0.215 206 D C 0.828 177.105 176.300 -0.038 0.000 1.016 206 D CA 0.005 53.993 54.000 -0.020 0.000 0.870 206 D CB 0.640 41.436 40.800 -0.007 0.000 0.917 206 D HN 0.224 nan 8.370 nan 0.000 0.524 207 L N 0.781 121.959 121.223 -0.075 0.000 2.436 207 L HA 0.165 4.485 4.340 -0.034 0.000 0.265 207 L C 0.859 177.650 176.870 -0.130 0.000 1.168 207 L CA -0.156 54.604 54.840 -0.134 0.000 0.815 207 L CB 0.599 42.474 42.059 -0.306 0.000 1.109 207 L HN -0.186 nan 8.230 nan 0.000 0.462 208 N N 1.908 120.530 118.700 -0.130 0.000 2.817 208 N HA 0.221 4.940 4.740 -0.034 0.000 0.234 208 N C 0.971 176.375 175.510 -0.176 0.000 1.066 208 N CA -0.346 52.639 53.050 -0.108 0.000 0.926 208 N CB 0.578 39.024 38.487 -0.068 0.000 1.176 208 N HN 0.645 nan 8.380 nan 0.000 0.506 209 L N 3.138 124.253 121.223 -0.180 0.000 2.012 209 L HA -0.072 4.247 4.340 -0.034 0.000 0.210 209 L C -0.523 176.117 176.870 -0.383 0.000 1.073 209 L CA 1.313 56.022 54.840 -0.218 0.000 0.748 209 L CB -1.381 40.704 42.059 0.044 0.000 0.891 209 L HN 0.517 nan 8.230 nan 0.000 0.431 210 P HA -0.177 nan 4.420 nan 0.000 0.228 210 P C 1.174 178.257 177.300 -0.362 0.000 1.151 210 P CA 1.369 64.268 63.100 -0.335 0.000 0.770 210 P CB 0.118 31.816 31.700 -0.003 0.000 0.786 211 E N -0.321 119.716 120.200 -0.271 0.000 2.110 211 E HA -0.002 4.328 4.350 -0.034 0.000 0.193 211 E C 1.816 178.299 176.600 -0.194 0.000 0.950 211 E CA 0.288 56.580 56.400 -0.180 0.000 0.840 211 E CB -0.359 29.283 29.700 -0.095 0.000 0.809 211 E HN 0.098 nan 8.360 nan 0.000 0.465 212 I N 0.838 121.288 120.570 -0.199 0.000 2.480 212 I HA 0.044 4.193 4.170 -0.034 0.000 0.251 212 I C 2.065 178.110 176.117 -0.119 0.000 1.124 212 I CA 1.446 62.695 61.300 -0.085 0.000 1.444 212 I CB -0.523 37.458 38.000 -0.031 0.000 1.098 212 I HN 0.121 nan 8.210 nan 0.000 0.428 213 G N 1.531 110.045 108.800 -0.476 0.000 2.553 213 G HA2 -0.241 3.698 3.960 -0.034 0.000 0.218 213 G HA3 -0.241 3.698 3.960 -0.034 0.000 0.218 213 G C -0.439 174.016 174.900 -0.741 0.000 1.195 213 G CA 1.194 45.784 45.100 -0.850 0.000 0.779 213 G HN 0.320 nan 8.290 nan 0.000 0.577 214 P HA -0.025 nan 4.420 nan 0.000 0.219 214 P C 1.609 178.969 177.300 0.100 0.000 1.146 214 P CA 1.285 64.340 63.100 -0.075 0.000 0.808 214 P CB 0.001 31.689 31.700 -0.019 0.000 0.779 215 K N -2.148 118.268 120.400 0.026 0.000 2.217 215 K HA -0.038 4.261 4.320 -0.034 0.000 0.202 215 K C 1.658 178.300 176.600 0.070 0.000 1.051 215 K CA 1.081 57.392 56.287 0.040 0.000 0.952 215 K CB -0.373 32.106 32.500 -0.035 0.000 0.736 215 K HN 0.169 nan 8.250 nan 0.000 0.453 216 F N 1.302 121.259 119.950 0.013 0.000 2.179 216 F HA -0.030 4.476 4.527 -0.034 0.000 0.292 216 F C 2.519 178.365 175.800 0.077 0.000 1.089 216 F CA 0.875 58.897 58.000 0.036 0.000 1.295 216 F CB -0.187 38.738 39.000 -0.126 0.000 1.041 216 F HN 0.044 nan 8.300 nan 0.000 0.487 217 E N -0.291 120.044 120.200 0.225 0.000 2.070 217 E HA -0.249 4.081 4.350 -0.034 0.000 0.197 217 E C 1.226 177.767 176.600 -0.098 0.000 1.004 217 E CA 1.658 58.074 56.400 0.027 0.000 0.805 217 E CB -0.159 29.568 29.700 0.046 0.000 0.744 217 E HN 0.452 nan 8.360 nan 0.000 0.451 218 H N -1.203 117.989 119.070 0.204 0.000 2.505 218 H HA 0.076 4.611 4.556 -0.034 0.000 0.289 218 H C -0.275 175.147 175.328 0.157 0.000 1.052 218 H CA -0.066 56.075 56.048 0.155 0.000 1.156 218 H CB -0.430 29.389 29.762 0.094 0.000 1.507 218 H HN 0.249 nan 8.280 nan 0.000 0.548 219 H N 2.205 121.403 119.070 0.213 0.000 2.972 219 H HA -0.063 4.472 4.556 -0.034 0.000 0.343 219 H C 1.578 176.955 175.328 0.080 0.000 1.054 219 H CA 0.511 56.636 56.048 0.129 0.000 1.412 219 H CB 1.006 30.855 29.762 0.146 0.000 1.385 219 H HN 0.457 nan 8.280 nan 0.000 0.600 220 E N 3.737 123.842 120.200 -0.158 0.000 2.265 220 E HA -0.184 4.145 4.350 -0.034 0.000 0.196 220 E C 0.944 177.548 176.600 0.007 0.000 0.996 220 E CA 0.843 57.205 56.400 -0.063 0.000 0.832 220 E CB 0.005 29.610 29.700 -0.160 0.000 0.756 220 E HN 0.583 nan 8.360 nan 0.000 0.491 221 M N 0.360 120.023 119.600 0.105 0.000 2.659 221 M HA 0.140 4.600 4.480 -0.034 0.000 0.243 221 M C -0.333 175.600 176.300 -0.612 0.000 1.111 221 M CA 0.495 55.611 55.300 -0.307 0.000 1.070 221 M CB -0.345 31.921 32.600 -0.557 0.000 1.525 221 M HN 0.029 nan 8.290 nan 0.000 0.517 222 F N -0.070 119.943 119.950 0.104 0.000 2.564 222 F HA 0.362 4.869 4.527 -0.034 0.000 0.368 222 F C -1.696 174.129 175.800 0.041 0.000 1.127 222 F CA -2.539 55.490 58.000 0.049 0.000 1.170 222 F CB 0.439 39.461 39.000 0.036 0.000 1.397 222 F HN -0.042 nan 8.300 nan 0.000 0.493 223 P HA -0.210 nan 4.420 nan 0.000 0.217 223 P C 1.024 178.381 177.300 0.095 0.000 1.148 223 P CA 1.558 64.714 63.100 0.093 0.000 0.834 223 P CB 0.383 32.119 31.700 0.060 0.000 0.783 224 A N -2.143 120.738 122.820 0.102 0.000 2.545 224 A HA 0.270 4.569 4.320 -0.034 0.000 0.277 224 A C 0.213 177.825 177.584 0.047 0.000 1.301 224 A CA -0.278 51.795 52.037 0.061 0.000 0.935 224 A CB -0.443 18.577 19.000 0.033 0.000 1.093 224 A HN -0.040 nan 8.150 nan 0.000 0.519 225 R N -2.283 118.274 120.500 0.094 0.000 3.876 225 R HA -0.115 4.205 4.340 -0.034 0.000 0.488 225 R C -0.233 176.030 176.300 -0.062 0.000 0.241 225 R CA 0.914 57.037 56.100 0.037 0.000 1.529 225 R CB -1.424 28.847 30.300 -0.049 0.000 1.077 225 R HN 0.553 nan 8.270 nan 0.000 0.529 226 T N -0.612 113.824 114.554 -0.196 0.000 2.802 226 T HA 0.360 4.690 4.350 -0.034 0.000 0.311 226 T C -1.517 172.988 174.700 -0.325 0.000 1.405 226 T CA -0.869 61.000 62.100 -0.384 0.000 1.016 226 T CB 1.421 69.765 68.868 -0.873 0.000 1.352 226 T HN 0.483 nan 8.240 nan 0.000 0.498 227 N N 1.568 120.032 118.700 -0.394 0.000 2.509 227 N HA 0.527 5.247 4.740 -0.034 0.000 0.287 227 N C -0.960 174.384 175.510 -0.277 0.000 1.121 227 N CA -0.201 52.676 53.050 -0.289 0.000 0.977 227 N CB 1.718 40.001 38.487 -0.340 0.000 1.167 227 N HN 0.581 nan 8.380 nan 0.000 0.476 228 T N 1.206 115.635 114.554 -0.208 0.000 2.879 228 T HA 0.266 4.595 4.350 -0.034 0.000 0.290 228 T C -0.704 173.728 174.700 -0.446 0.000 0.993 228 T CA -0.905 60.940 62.100 -0.425 0.000 0.975 228 T CB 1.518 70.039 68.868 -0.579 0.000 0.981 228 T HN 0.389 nan 8.240 nan 0.000 0.439 229 E N 2.946 122.812 120.200 -0.555 0.000 2.210 229 E HA 0.468 4.798 4.350 -0.034 0.000 0.266 229 E C -1.334 174.867 176.600 -0.664 0.000 0.883 229 E CA -0.896 55.250 56.400 -0.424 0.000 0.761 229 E CB 1.444 31.004 29.700 -0.233 0.000 1.156 229 E HN 0.407 nan 8.360 nan 0.000 0.412 230 F N 1.051 120.854 119.950 -0.244 0.000 2.420 230 F HA 0.434 4.940 4.527 -0.034 0.000 0.342 230 F C 0.146 175.822 175.800 -0.206 0.000 1.113 230 F CA -0.862 57.001 58.000 -0.228 0.000 1.059 230 F CB 1.652 40.563 39.000 -0.149 0.000 1.128 230 F HN 0.144 nan 8.300 nan 0.000 0.475 231 V N 2.089 121.913 119.914 -0.150 0.000 2.876 231 V HA 0.514 4.614 4.120 -0.034 0.000 0.312 231 V C -0.787 175.333 176.094 0.044 0.000 1.085 231 V CA -1.062 61.152 62.300 -0.143 0.000 0.945 231 V CB 2.100 33.657 31.823 -0.442 0.000 1.017 231 V HN 0.775 nan 8.190 nan 0.000 0.428 232 E N 2.640 122.896 120.200 0.093 0.000 2.241 232 E HA 0.641 4.971 4.350 -0.034 0.000 0.263 232 E C -1.615 175.053 176.600 0.113 0.000 0.882 232 E CA -0.749 55.729 56.400 0.130 0.000 0.769 232 E CB 2.179 31.924 29.700 0.075 0.000 1.185 232 E HN 0.329 nan 8.360 nan 0.000 0.415 233 V N 5.533 125.538 119.914 0.152 0.000 2.508 233 V HA 0.042 4.142 4.120 -0.034 0.000 0.281 233 V C 1.063 177.179 176.094 0.036 0.000 1.041 233 V CA -0.064 62.297 62.300 0.102 0.000 1.016 233 V CB 0.697 32.578 31.823 0.095 0.000 0.984 233 V HN 0.832 nan 8.190 nan 0.000 0.478 234 L N 3.588 124.803 121.223 -0.014 0.000 2.357 234 L HA 0.229 4.549 4.340 -0.034 0.000 0.211 234 L C 0.943 177.845 176.870 0.053 0.000 1.075 234 L CA 0.714 55.535 54.840 -0.031 0.000 0.830 234 L CB 0.386 42.312 42.059 -0.220 0.000 0.996 234 L HN 0.863 nan 8.230 nan 0.000 0.467 235 S N -1.961 113.791 115.700 0.087 0.000 2.636 235 S HA 0.297 4.747 4.470 -0.034 0.000 0.266 235 S C 0.031 174.688 174.600 0.096 0.000 1.147 235 S CA -0.892 57.367 58.200 0.099 0.000 0.815 235 S CB 1.147 64.428 63.200 0.134 0.000 1.119 235 S HN 0.030 nan 8.310 nan 0.000 0.470 236 R N 0.750 121.294 120.500 0.074 0.000 2.339 236 R HA 0.098 4.417 4.340 -0.034 0.000 0.199 236 R C 0.863 177.214 176.300 0.085 0.000 1.018 236 R CA 1.035 57.174 56.100 0.065 0.000 1.036 236 R CB -0.287 30.039 30.300 0.043 0.000 0.899 236 R HN 0.783 nan 8.270 nan 0.000 0.473 237 S N -1.687 114.079 115.700 0.110 0.000 3.009 237 S HA 0.087 4.537 4.470 -0.034 0.000 0.254 237 S C -0.536 174.170 174.600 0.176 0.000 1.004 237 S CA -0.695 57.573 58.200 0.113 0.000 1.119 237 S CB 0.267 63.511 63.200 0.073 0.000 1.075 237 S HN 0.246 nan 8.310 nan 0.000 0.618 238 H N 0.828 119.932 119.070 0.058 0.000 3.181 238 H HA 0.661 5.197 4.556 -0.034 0.000 0.331 238 H C -1.581 173.790 175.328 0.071 0.000 0.988 238 H CA -0.754 55.328 56.048 0.058 0.000 1.449 238 H CB 0.640 30.431 29.762 0.048 0.000 1.749 238 H HN 0.336 nan 8.280 nan 0.000 0.501 239 L N 4.013 125.293 121.223 0.094 0.000 2.362 239 L HA 0.528 4.848 4.340 -0.034 0.000 0.271 239 L C -0.169 176.670 176.870 -0.052 0.000 1.002 239 L CA -0.923 53.927 54.840 0.016 0.000 0.818 239 L CB 2.340 44.460 42.059 0.102 0.000 1.298 239 L HN 0.397 nan 8.230 nan 0.000 0.420 240 K N 3.358 123.718 120.400 -0.068 0.000 2.207 240 K HA 0.809 5.108 4.320 -0.034 0.000 0.255 240 K C -1.040 175.555 176.600 -0.007 0.000 0.941 240 K CA -0.614 55.642 56.287 -0.051 0.000 0.825 240 K CB 1.794 34.249 32.500 -0.074 0.000 1.119 240 K HN 0.628 nan 8.250 nan 0.000 0.430 241 M N 0.755 120.359 119.600 0.005 0.000 2.721 241 M HA 0.575 5.035 4.480 -0.034 0.000 0.271 241 M C -1.589 174.732 176.300 0.036 0.000 1.259 241 M CA -0.674 54.633 55.300 0.012 0.000 0.835 241 M CB 1.977 34.565 32.600 -0.020 0.000 1.689 241 M HN 0.436 nan 8.290 nan 0.000 0.470 242 R N 0.267 120.812 120.500 0.075 0.000 2.740 242 R HA 0.911 5.231 4.340 -0.034 0.000 0.273 242 R C -1.949 174.450 176.300 0.165 0.000 0.998 242 R CA -1.080 55.081 56.100 0.101 0.000 0.900 242 R CB 2.836 33.188 30.300 0.086 0.000 1.223 242 R HN 0.779 nan 8.270 nan 0.000 0.466 243 V N 2.238 122.237 119.914 0.141 0.000 2.925 243 V HA 0.591 4.690 4.120 -0.034 0.000 0.311 243 V C -1.686 174.524 176.094 0.194 0.000 1.104 243 V CA -0.652 61.732 62.300 0.139 0.000 0.954 243 V CB 2.502 34.343 31.823 0.029 0.000 1.022 243 V HN 0.818 nan 8.190 nan 0.000 0.427 244 W N 6.403 127.726 121.300 0.038 0.000 2.338 244 W HA 0.538 5.178 4.660 -0.033 0.000 0.315 244 W C -0.482 176.010 176.519 -0.045 0.000 1.005 244 W CA -0.497 56.860 57.345 0.019 0.000 1.380 244 W CB 1.500 31.003 29.460 0.072 0.000 1.235 244 W HN 0.735 nan 8.180 nan 0.000 0.409 245 E N 3.392 123.316 120.200 -0.460 0.000 2.349 245 E HA 0.135 4.464 4.350 -0.034 0.000 0.265 245 E C 0.076 176.445 176.600 -0.386 0.000 1.064 245 E CA -0.605 55.594 56.400 -0.334 0.000 0.886 245 E CB 1.598 31.141 29.700 -0.262 0.000 1.036 245 E HN 0.317 nan 8.360 nan 0.000 0.413 246 R N 0.874 121.235 120.500 -0.232 0.000 2.449 246 R HA 0.065 4.384 4.340 -0.034 0.000 0.296 246 R C 0.716 176.919 176.300 -0.162 0.000 1.047 246 R CA 0.988 56.979 56.100 -0.182 0.000 1.018 246 R CB -0.061 30.142 30.300 -0.162 0.000 0.962 246 R HN 0.810 nan 8.270 nan 0.000 0.428 247 G N 2.466 111.190 108.800 -0.126 0.000 2.212 247 G HA2 -0.355 3.585 3.960 -0.034 0.000 0.267 247 G HA3 -0.355 3.585 3.960 -0.034 0.000 0.267 247 G C 0.400 175.224 174.900 -0.126 0.000 1.002 247 G CA 0.622 45.674 45.100 -0.079 0.000 0.729 247 G HN 0.867 nan 8.290 nan 0.000 0.517 248 A N -1.970 120.700 122.820 -0.250 0.000 2.591 248 A HA 0.699 4.998 4.320 -0.034 0.000 0.204 248 A C 2.090 179.411 177.584 -0.440 0.000 1.410 248 A CA 1.557 53.438 52.037 -0.260 0.000 1.065 248 A CB 0.079 18.963 19.000 -0.193 0.000 1.362 248 A HN 2.486 nan 8.150 nan 0.000 0.566 249 G N 0.018 108.328 108.800 -0.817 0.000 2.553 249 G HA2 0.261 4.201 3.960 -0.034 0.000 0.242 249 G HA3 0.261 4.201 3.960 -0.034 0.000 0.242 249 G C 0.429 174.673 174.900 -1.094 0.000 1.277 249 G CA -0.162 44.041 45.100 -1.495 0.000 0.910 249 G HN 1.834 nan 8.290 nan 0.000 0.576 250 A N 1.058 123.494 122.820 -0.641 0.000 2.527 250 A HA 0.692 4.991 4.320 -0.034 0.000 0.313 250 A C 0.984 178.492 177.584 -0.126 0.000 1.410 250 A CA 1.278 53.236 52.037 -0.131 0.000 1.060 250 A CB -0.774 18.324 19.000 0.163 0.000 1.137 250 A HN 2.128 nan 8.150 nan 0.000 0.542 251 T N -0.155 114.318 114.554 -0.135 0.000 2.862 251 T HA 0.507 4.836 4.350 -0.034 0.000 0.276 251 T C 1.002 175.670 174.700 -0.054 0.000 0.974 251 T CA -0.713 61.321 62.100 -0.110 0.000 0.966 251 T CB 0.674 69.468 68.868 -0.124 0.000 1.072 251 T HN 0.292 nan 8.240 nan 0.000 0.538 252 L N 0.397 121.589 121.223 -0.050 0.000 2.492 252 L HA 0.419 4.739 4.340 -0.034 0.000 0.223 252 L C 1.140 178.013 176.870 0.005 0.000 1.132 252 L CA 0.382 55.210 54.840 -0.021 0.000 0.850 252 L CB -0.487 41.553 42.059 -0.032 0.000 0.966 252 L HN 0.961 nan 8.230 nan 0.000 0.454 253 A N -1.646 121.179 122.820 0.008 0.000 2.583 253 A HA 0.533 4.832 4.320 -0.034 0.000 0.292 253 A C -1.836 175.773 177.584 0.041 0.000 1.045 253 A CA -0.587 51.470 52.037 0.034 0.000 0.672 253 A CB 1.328 20.365 19.000 0.061 0.000 1.283 253 A HN -0.087 nan 8.150 nan 0.000 0.419 254 C N 0.923 120.247 119.300 0.039 0.000 2.727 254 C HA 0.610 5.049 4.460 -0.034 0.000 0.369 254 C C 1.464 176.464 174.990 0.018 0.000 1.067 254 C CA 0.276 59.321 59.018 0.044 0.000 1.273 254 C CB 0.447 28.207 27.740 0.033 0.000 1.778 254 C HN 1.661 nan 8.230 nan 0.000 0.467 255 G N 2.868 111.684 108.800 0.027 0.000 2.404 255 G HA2 -0.147 3.792 3.960 -0.034 0.000 0.215 255 G HA3 -0.147 3.792 3.960 -0.034 0.000 0.215 255 G C 1.581 176.440 174.900 -0.068 0.000 1.174 255 G CA 1.895 46.989 45.100 -0.009 0.000 0.780 255 G HN 0.940 nan 8.290 nan 0.000 0.537 256 T N -0.900 113.614 114.554 -0.067 0.000 2.833 256 T HA 0.052 4.382 4.350 -0.034 0.000 0.269 256 T C 2.425 176.866 174.700 -0.433 0.000 1.054 256 T CA 1.589 63.595 62.100 -0.158 0.000 1.135 256 T CB -0.577 68.303 68.868 0.020 0.000 0.869 256 T HN 0.249 nan 8.240 nan 0.000 0.466 257 G N 1.249 109.877 108.800 -0.286 0.000 2.408 257 G HA2 0.096 4.036 3.960 -0.034 0.000 0.217 257 G HA3 0.096 4.036 3.960 -0.034 0.000 0.217 257 G C 1.890 176.624 174.900 -0.277 0.000 1.150 257 G CA 0.683 45.567 45.100 -0.359 0.000 0.776 257 G HN 0.726 nan 8.290 nan 0.000 0.542 258 A N -0.181 122.542 122.820 -0.162 0.000 1.969 258 A HA -0.015 4.285 4.320 -0.034 0.000 0.218 258 A C 2.543 180.051 177.584 -0.127 0.000 1.169 258 A CA 1.676 53.651 52.037 -0.104 0.000 0.635 258 A CB -0.814 18.162 19.000 -0.041 0.000 0.810 258 A HN 0.417 nan 8.150 nan 0.000 0.445 259 C N -1.142 118.050 119.300 -0.180 0.000 2.476 259 C HA 0.126 4.566 4.460 -0.034 0.000 0.278 259 C C 3.314 178.142 174.990 -0.269 0.000 1.274 259 C CA 0.683 59.586 59.018 -0.192 0.000 1.713 259 C CB -1.240 26.376 27.740 -0.207 0.000 2.039 259 C HN 0.706 nan 8.230 nan 0.000 0.484 260 A N 1.460 124.054 122.820 -0.377 0.000 1.933 260 A HA -0.102 4.197 4.320 -0.034 0.000 0.218 260 A C 1.997 179.433 177.584 -0.246 0.000 1.175 260 A CA 2.029 53.839 52.037 -0.378 0.000 0.628 260 A CB -0.625 18.034 19.000 -0.567 0.000 0.814 260 A HN 0.680 nan 8.150 nan 0.000 0.444 261 L N -2.188 118.912 121.223 -0.205 0.000 2.217 261 L HA 0.049 4.369 4.340 -0.034 0.000 0.211 261 L C 1.956 178.829 176.870 0.005 0.000 1.107 261 L CA 1.371 56.141 54.840 -0.116 0.000 0.783 261 L CB -1.101 40.867 42.059 -0.152 0.000 0.919 261 L HN 0.001 nan 8.230 nan 0.000 0.442 262 V N -0.431 119.469 119.914 -0.022 0.000 2.453 262 V HA -0.177 3.922 4.120 -0.034 0.000 0.247 262 V C 2.632 178.755 176.094 0.048 0.000 1.048 262 V CA 1.524 63.858 62.300 0.056 0.000 1.049 262 V CB -0.114 31.745 31.823 0.059 0.000 0.672 262 V HN 0.370 nan 8.190 nan 0.000 0.457 263 V N 0.410 120.240 119.914 -0.140 0.000 2.287 263 V HA -0.280 3.820 4.120 -0.034 0.000 0.248 263 V C 2.705 178.758 176.094 -0.068 0.000 1.053 263 V CA 2.169 64.267 62.300 -0.336 0.000 1.027 263 V CB -1.054 30.350 31.823 -0.698 0.000 0.646 263 V HN 0.566 nan 8.190 nan 0.000 0.447 264 A N -0.166 122.652 122.820 -0.003 0.000 1.902 264 A HA -0.102 4.198 4.320 -0.034 0.000 0.217 264 A C 2.428 180.148 177.584 0.227 0.000 1.181 264 A CA 2.029 54.146 52.037 0.134 0.000 0.623 264 A CB -0.796 18.308 19.000 0.173 0.000 0.818 264 A HN 0.577 nan 8.150 nan 0.000 0.443 265 A N -0.566 122.429 122.820 0.293 0.000 1.908 265 A HA -0.020 4.280 4.320 -0.034 0.000 0.218 265 A C 2.242 179.868 177.584 0.070 0.000 1.181 265 A CA 1.880 54.021 52.037 0.174 0.000 0.627 265 A CB -0.897 18.251 19.000 0.248 0.000 0.818 265 A HN 0.382 nan 8.150 nan 0.000 0.445 266 V N 0.065 120.075 119.914 0.160 0.000 2.307 266 V HA -0.233 3.867 4.120 -0.034 0.000 0.245 266 V C 2.546 178.736 176.094 0.160 0.000 1.045 266 V CA 1.866 64.281 62.300 0.191 0.000 1.024 266 V CB -0.753 31.300 31.823 0.384 0.000 0.651 266 V HN 0.575 nan 8.190 nan 0.000 0.449 267 L N -0.288 121.047 121.223 0.188 0.000 2.127 267 L HA -0.195 4.125 4.340 -0.034 0.000 0.211 267 L C 2.323 179.236 176.870 0.071 0.000 1.089 267 L CA 1.609 56.536 54.840 0.146 0.000 0.757 267 L CB -0.508 41.635 42.059 0.139 0.000 0.899 267 L HN 0.416 nan 8.230 nan 0.000 0.434 268 E N -0.367 119.847 120.200 0.023 0.000 2.489 268 E HA 0.039 4.369 4.350 -0.034 0.000 0.193 268 E C 1.191 177.746 176.600 -0.076 0.000 1.057 268 E CA 0.420 56.791 56.400 -0.049 0.000 0.866 268 E CB 0.233 29.838 29.700 -0.158 0.000 0.916 268 E HN 0.531 nan 8.360 nan 0.000 0.500 269 G N 2.148 110.926 108.800 -0.036 0.000 2.198 269 G HA2 -0.350 3.589 3.960 -0.034 0.000 0.260 269 G HA3 -0.350 3.589 3.960 -0.034 0.000 0.260 269 G C 0.769 175.628 174.900 -0.068 0.000 1.025 269 G CA 0.570 45.651 45.100 -0.032 0.000 0.769 269 G HN 0.281 nan 8.290 nan 0.000 0.507 270 R N -0.442 119.984 120.500 -0.123 0.000 2.265 270 R HA 0.581 4.900 4.340 -0.034 0.000 0.194 270 R C 1.124 177.390 176.300 -0.057 0.000 0.931 270 R CA 1.062 57.071 56.100 -0.151 0.000 1.032 270 R CB 0.498 30.576 30.300 -0.370 0.000 0.980 270 R HN 0.836 nan 8.270 nan 0.000 0.497 271 A N 0.273 123.089 122.820 -0.006 0.000 2.599 271 A HA 0.398 4.698 4.320 -0.034 0.000 0.290 271 A C -1.609 176.016 177.584 0.068 0.000 1.101 271 A CA -0.974 51.090 52.037 0.045 0.000 0.674 271 A CB 1.250 20.299 19.000 0.082 0.000 1.277 271 A HN -0.084 nan 8.150 nan 0.000 0.419 272 D N -0.307 120.138 120.400 0.074 0.000 2.387 272 D HA 0.352 4.971 4.640 -0.034 0.000 0.251 272 D C 0.938 177.307 176.300 0.115 0.000 1.141 272 D CA -0.376 53.669 54.000 0.075 0.000 0.987 272 D CB 0.745 41.578 40.800 0.055 0.000 1.116 272 D HN 0.529 nan 8.370 nan 0.000 0.491 273 R N -0.226 120.340 120.500 0.110 0.000 2.237 273 R HA -0.053 4.266 4.340 -0.034 0.000 0.219 273 R C 0.676 177.077 176.300 0.168 0.000 1.080 273 R CA 0.820 57.022 56.100 0.170 0.000 0.995 273 R CB 0.152 30.501 30.300 0.081 0.000 0.875 273 R HN 0.160 nan 8.270 nan 0.000 0.462 274 K N 0.468 120.937 120.400 0.115 0.000 2.394 274 K HA 0.307 4.607 4.320 -0.034 0.000 0.260 274 K C -1.511 175.148 176.600 0.097 0.000 0.967 274 K CA -0.478 55.871 56.287 0.104 0.000 0.855 274 K CB 1.195 33.737 32.500 0.069 0.000 1.101 274 K HN -0.019 nan 8.250 nan 0.000 0.433 275 C N 1.593 120.956 119.300 0.106 0.000 3.171 275 C HA 0.509 4.948 4.460 -0.034 0.000 0.308 275 C C -0.599 174.453 174.990 0.102 0.000 1.334 275 C CA -0.688 58.395 59.018 0.109 0.000 1.473 275 C CB 2.347 30.164 27.740 0.128 0.000 1.866 275 C HN 0.758 nan 8.230 nan 0.000 0.465 276 T N 1.815 116.440 114.554 0.118 0.000 2.767 276 T HA 0.536 4.865 4.350 -0.034 0.000 0.284 276 T C -0.500 174.319 174.700 0.197 0.000 0.973 276 T CA -0.173 61.997 62.100 0.117 0.000 0.996 276 T CB 0.894 69.786 68.868 0.039 0.000 0.927 276 T HN 0.431 nan 8.240 nan 0.000 0.456 277 V N 4.057 124.056 119.914 0.141 0.000 2.398 277 V HA 0.332 4.432 4.120 -0.034 0.000 0.286 277 V C -0.326 175.838 176.094 0.116 0.000 1.026 277 V CA -0.950 61.423 62.300 0.121 0.000 0.868 277 V CB 1.682 33.546 31.823 0.069 0.000 0.982 277 V HN 0.787 nan 8.190 nan 0.000 0.443 278 D N 4.953 125.418 120.400 0.109 0.000 2.317 278 D HA 0.559 5.179 4.640 -0.034 0.000 0.234 278 D C -0.359 175.972 176.300 0.052 0.000 1.112 278 D CA -0.038 54.018 54.000 0.093 0.000 0.840 278 D CB 1.724 42.577 40.800 0.089 0.000 1.078 278 D HN 0.213 nan 8.370 nan 0.000 0.486 279 L N 3.717 124.971 121.223 0.052 0.000 2.331 279 L HA 0.396 4.715 4.340 -0.034 0.000 0.268 279 L C -1.301 175.591 176.870 0.037 0.000 1.015 279 L CA -1.732 53.131 54.840 0.039 0.000 0.807 279 L CB 0.752 42.835 42.059 0.039 0.000 1.293 279 L HN 0.112 nan 8.230 nan 0.000 0.451 280 P HA -0.145 nan 4.420 nan 0.000 0.216 280 P C 1.151 178.465 177.300 0.023 0.000 1.153 280 P CA 1.410 64.523 63.100 0.022 0.000 0.858 280 P CB 0.194 31.904 31.700 0.015 0.000 0.789 281 G N -2.299 106.517 108.800 0.027 0.000 2.985 281 G HA2 0.425 4.364 3.960 -0.034 0.000 0.209 281 G HA3 0.425 4.364 3.960 -0.034 0.000 0.209 281 G C 0.552 175.483 174.900 0.053 0.000 1.165 281 G CA 0.487 45.606 45.100 0.031 0.000 0.776 281 G HN 0.619 nan 8.290 nan 0.000 0.541 282 G N -0.599 108.235 108.800 0.057 0.000 2.369 282 G HA2 0.324 4.263 3.960 -0.034 0.000 0.307 282 G HA3 0.324 4.263 3.960 -0.034 0.000 0.307 282 G C -3.454 171.488 174.900 0.071 0.000 1.327 282 G CA -0.568 44.572 45.100 0.066 0.000 0.963 282 G HN 0.095 nan 8.290 nan 0.000 0.590 283 P HA 0.704 nan 4.420 nan 0.000 0.285 283 P C -0.757 176.585 177.300 0.070 0.000 1.269 283 P CA -0.507 62.641 63.100 0.079 0.000 0.844 283 P CB 1.963 33.712 31.700 0.080 0.000 1.094 284 L N 1.289 122.555 121.223 0.070 0.000 2.388 284 L HA 0.424 4.743 4.340 -0.034 0.000 0.264 284 L C 0.163 177.073 176.870 0.066 0.000 0.998 284 L CA -0.875 54.003 54.840 0.063 0.000 0.817 284 L CB 2.409 44.500 42.059 0.054 0.000 1.338 284 L HN 0.235 nan 8.230 nan 0.000 0.414 285 E N 3.551 123.790 120.200 0.065 0.000 2.174 285 E HA 0.500 4.829 4.350 -0.034 0.000 0.282 285 E C -0.861 175.789 176.600 0.083 0.000 0.992 285 E CA -0.467 55.975 56.400 0.069 0.000 0.803 285 E CB 2.154 31.890 29.700 0.060 0.000 1.090 285 E HN 0.239 nan 8.360 nan 0.000 0.396 286 I N 1.729 122.353 120.570 0.091 0.000 2.569 286 I HA 0.369 4.519 4.170 -0.034 0.000 0.296 286 I C 0.023 176.226 176.117 0.143 0.000 1.028 286 I CA -0.624 60.740 61.300 0.108 0.000 1.082 286 I CB 1.877 39.924 38.000 0.079 0.000 1.264 286 I HN 0.490 nan 8.210 nan 0.000 0.429 287 E N 5.230 125.549 120.200 0.199 0.000 2.287 287 E HA 0.197 4.527 4.350 -0.034 0.000 0.274 287 E C -2.045 174.775 176.600 0.368 0.000 0.896 287 E CA -0.579 55.965 56.400 0.241 0.000 0.788 287 E CB 1.789 31.602 29.700 0.187 0.000 1.244 287 E HN 0.510 nan 8.360 nan 0.000 0.408 288 W N 6.881 128.251 121.300 0.117 0.000 2.295 288 W HA 0.371 5.010 4.660 -0.034 0.000 0.333 288 W C -0.798 175.794 176.519 0.123 0.000 0.990 288 W CA -1.230 56.182 57.345 0.111 0.000 1.453 288 W CB 0.403 29.899 29.460 0.061 0.000 1.263 288 W HN 0.373 nan 8.180 nan 0.000 0.380 289 K N 3.900 124.459 120.400 0.264 0.000 2.379 289 K HA -0.065 4.234 4.320 -0.034 0.000 0.284 289 K C 1.180 177.703 176.600 -0.129 0.000 1.044 289 K CA 0.059 56.392 56.287 0.075 0.000 0.974 289 K CB 1.204 33.822 32.500 0.198 0.000 0.962 289 K HN 0.588 nan 8.250 nan 0.000 0.474 290 Q N 2.275 121.947 119.800 -0.214 0.000 2.311 290 Q HA -0.150 4.170 4.340 -0.034 0.000 0.203 290 Q C 0.577 176.508 176.000 -0.115 0.000 0.954 290 Q CA 1.291 56.934 55.803 -0.267 0.000 0.885 290 Q CB 0.371 28.961 28.738 -0.246 0.000 0.963 290 Q HN 0.514 nan 8.270 nan 0.000 0.471 291 E N 1.170 121.338 120.200 -0.053 0.000 2.160 291 E HA -0.179 4.150 4.350 -0.034 0.000 0.195 291 E C 0.700 177.316 176.600 0.027 0.000 0.991 291 E CA 1.687 58.079 56.400 -0.015 0.000 0.810 291 E CB 0.129 29.823 29.700 -0.010 0.000 0.742 291 E HN 0.618 nan 8.360 nan 0.000 0.466 292 D N -2.837 117.614 120.400 0.084 0.000 2.516 292 D HA 0.040 4.659 4.640 -0.034 0.000 0.241 292 D C 0.194 176.661 176.300 0.278 0.000 1.246 292 D CA 0.049 54.149 54.000 0.167 0.000 0.808 292 D CB -0.692 40.204 40.800 0.159 0.000 1.147 292 D HN 0.166 nan 8.370 nan 0.000 0.527 293 N N -0.493 118.322 118.700 0.191 0.000 2.936 293 N HA -0.220 4.499 4.740 -0.034 0.000 0.236 293 N C -0.860 174.893 175.510 0.406 0.000 0.930 293 N CA 0.450 53.653 53.050 0.255 0.000 0.966 293 N CB -1.091 37.530 38.487 0.223 0.000 1.090 293 N HN 0.321 nan 8.380 nan 0.000 0.592 294 H N 0.491 119.708 119.070 0.244 0.000 2.547 294 H HA 0.520 5.055 4.556 -0.034 0.000 0.362 294 H C 0.346 175.775 175.328 0.169 0.000 1.181 294 H CA 0.599 56.712 56.048 0.110 0.000 1.376 294 H CB 0.732 30.459 29.762 -0.057 0.000 1.488 294 H HN 0.114 nan 8.280 nan 0.000 0.583 295 I N 2.535 123.097 120.570 -0.013 0.000 2.406 295 I HA 0.199 4.349 4.170 -0.034 0.000 0.290 295 I C -0.973 175.003 176.117 -0.235 0.000 0.999 295 I CA -0.645 60.668 61.300 0.022 0.000 1.124 295 I CB 0.975 38.931 38.000 -0.074 0.000 1.289 295 I HN 0.424 nan 8.210 nan 0.000 0.441 296 Y N 6.186 126.556 120.300 0.117 0.000 2.352 296 Y HA 0.580 5.109 4.550 -0.035 0.000 0.339 296 Y C 0.083 176.016 175.900 0.056 0.000 0.992 296 Y CA -0.773 57.375 58.100 0.080 0.000 1.100 296 Y CB 1.813 40.319 38.460 0.076 0.000 1.192 296 Y HN 0.432 nan 8.280 nan 0.000 0.458 297 M N 3.279 122.960 119.600 0.135 0.000 2.259 297 M HA 0.574 5.034 4.480 -0.034 0.000 0.304 297 M C -1.634 174.721 176.300 0.092 0.000 1.019 297 M CA -0.181 55.171 55.300 0.087 0.000 0.922 297 M CB 1.393 34.010 32.600 0.029 0.000 1.600 297 M HN 0.679 nan 8.290 nan 0.000 0.433 298 T N 3.516 118.122 114.554 0.086 0.000 2.824 298 T HA 0.871 5.201 4.350 -0.034 0.000 0.282 298 T C -0.276 174.462 174.700 0.063 0.000 0.993 298 T CA -0.574 61.572 62.100 0.075 0.000 0.967 298 T CB 1.727 70.638 68.868 0.073 0.000 0.960 298 T HN 0.924 nan 8.240 nan 0.000 0.441 299 G N 3.119 111.955 108.800 0.060 0.000 2.550 299 G HA2 0.717 4.657 3.960 -0.034 0.000 0.293 299 G HA3 0.717 4.657 3.960 -0.034 0.000 0.293 299 G C -3.340 171.595 174.900 0.058 0.000 1.402 299 G CA -1.057 44.079 45.100 0.060 0.000 0.784 299 G HN 0.478 nan 8.290 nan 0.000 0.482 300 P HA 0.658 nan 4.420 nan 0.000 0.284 300 P C -0.832 176.490 177.300 0.037 0.000 1.292 300 P CA -0.343 62.786 63.100 0.050 0.000 0.800 300 P CB 2.108 33.839 31.700 0.052 0.000 1.188 301 A N 0.044 122.873 122.820 0.015 0.000 2.530 301 A HA 0.553 4.853 4.320 -0.034 0.000 0.297 301 A C -1.255 176.334 177.584 0.009 0.000 1.059 301 A CA -0.474 51.566 52.037 0.006 0.000 0.782 301 A CB 1.090 20.119 19.000 0.048 0.000 1.301 301 A HN 0.404 nan 8.150 nan 0.000 0.394 302 E N 0.691 120.824 120.200 -0.112 0.000 2.314 302 E HA 0.661 4.990 4.350 -0.034 0.000 0.272 302 E C -0.268 176.240 176.600 -0.152 0.000 0.884 302 E CA -0.465 55.875 56.400 -0.100 0.000 0.753 302 E CB 2.317 31.904 29.700 -0.189 0.000 1.213 302 E HN 1.032 nan 8.360 nan 0.000 0.432 303 A N 1.596 124.237 122.820 -0.298 0.000 2.340 303 A HA 0.436 4.736 4.320 -0.034 0.000 0.268 303 A C 0.740 178.142 177.584 -0.303 0.000 1.100 303 A CA -0.291 51.289 52.037 -0.763 0.000 0.803 303 A CB 0.540 19.112 19.000 -0.712 0.000 1.043 303 A HN 0.384 nan 8.150 nan 0.000 0.488 304 V N 0.629 120.381 119.914 -0.270 0.000 2.854 304 V HA 0.324 4.424 4.120 -0.034 0.000 0.236 304 V C 0.159 176.308 176.094 0.091 0.000 1.157 304 V CA 1.522 63.818 62.300 -0.008 0.000 1.187 304 V CB -0.706 31.184 31.823 0.112 0.000 0.949 304 V HN 1.057 nan 8.190 nan 0.000 0.488 305 F N -0.730 119.166 119.950 -0.090 0.000 2.858 305 F HA 0.695 5.201 4.527 -0.035 0.000 0.319 305 F C -1.546 174.200 175.800 -0.090 0.000 1.166 305 F CA -1.954 55.969 58.000 -0.128 0.000 0.899 305 F CB 1.219 40.132 39.000 -0.145 0.000 1.332 305 F HN 0.121 nan 8.300 nan 0.000 0.461 306 Y N -0.198 120.128 120.300 0.044 0.000 2.553 306 Y HA 1.018 5.556 4.550 -0.020 0.000 0.347 306 Y C -0.414 175.375 175.900 -0.185 0.000 1.019 306 Y CA -1.324 56.623 58.100 -0.256 0.000 1.032 306 Y CB 1.759 40.104 38.460 -0.192 0.000 1.284 306 Y HN 1.223 nan 8.280 nan 0.000 0.466 307 G N 0.094 108.570 108.800 -0.539 0.000 2.619 307 G HA2 0.554 4.493 3.960 -0.034 0.000 0.305 307 G HA3 0.554 4.493 3.960 -0.034 0.000 0.305 307 G C -1.924 172.759 174.900 -0.362 0.000 1.330 307 G CA -1.277 43.612 45.100 -0.351 0.000 0.789 307 G HN 0.684 nan 8.290 nan 0.000 0.487 308 S N -0.531 115.194 115.700 0.042 0.000 2.605 308 S HA 0.758 5.208 4.470 -0.034 0.000 0.308 308 S C -0.007 174.729 174.600 0.227 0.000 1.113 308 S CA -0.169 58.104 58.200 0.122 0.000 1.049 308 S CB 1.410 64.655 63.200 0.074 0.000 1.001 308 S HN 1.301 nan 8.310 nan 0.000 0.480 309 A N 2.452 125.452 122.820 0.301 0.000 2.312 309 A HA 0.776 5.075 4.320 -0.034 0.000 0.326 309 A C -0.445 177.189 177.584 0.084 0.000 1.172 309 A CA -0.682 51.478 52.037 0.205 0.000 0.821 309 A CB 0.545 19.644 19.000 0.166 0.000 1.166 309 A HN 0.746 nan 8.150 nan 0.000 0.493 310 L N 2.347 123.610 121.223 0.066 0.000 2.380 310 L HA 0.527 4.847 4.340 -0.034 0.000 0.273 310 L C -0.479 176.413 176.870 0.037 0.000 1.138 310 L CA 0.444 55.310 54.840 0.042 0.000 0.832 310 L CB 0.033 42.117 42.059 0.042 0.000 1.124 310 L HN 0.646 nan 8.230 nan 0.000 0.454 311 L N 0.000 121.241 121.223 0.030 0.000 2.949 311 L HA 0.000 4.320 4.340 -0.034 0.000 0.249 311 L CA 0.000 54.859 54.840 0.031 0.000 0.813 311 L CB 0.000 42.081 42.059 0.036 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502