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 3gld_1_A DATA FIRST_RESID 14 DATA SEQUENCE GPGSATTVHG ETVVNGAKLT VTKNLDLVNS NALIPNTDFT FKIEPDTTVN DATA SEQUENCE EDGNKFKGVA LNTPMTKVTY TNSDKGGSNT KTAEFDFSEV TFEKPGVYYY DATA SEQUENCE KVTAEKIDKV PGVSYDTTSY TVQVHVLWNE EQQKPVATYI VGYKEGSKVP DATA SEQUENCE IQFKNSLDST TLTVKKKVSG TGGDRSKDFN FGLTLKANQY YKASEKVMIE DATA SEQUENCE KTTKGGQAPV QTEASIDQLY HFTLKDGESI KVTNLPVGVD YVVTEDDYKS DATA SEQUENCE EKYTTNVEVS PQDGAVKNIA GNSTEQETST DKDMTITFTN KKVF 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 14 G C 0.000 174.893 174.900 -0.012 0.000 0.946 14 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 15 P HA 0.430 nan 4.420 nan 0.000 0.276 15 P C 1.229 178.523 177.300 -0.010 0.000 1.243 15 P CA 1.149 64.243 63.100 -0.011 0.000 0.768 15 P CB 0.961 32.653 31.700 -0.014 0.000 0.856 16 G N 4.071 112.867 108.800 -0.007 0.000 2.702 16 G HA2 -0.406 3.556 3.960 0.003 0.000 0.342 16 G HA3 -0.406 3.556 3.960 0.003 0.000 0.342 16 G C 1.366 176.262 174.900 -0.007 0.000 1.258 16 G CA 0.880 45.977 45.100 -0.006 0.000 0.990 16 G HN 0.471 nan 8.290 nan 0.000 0.548 17 S N 1.147 116.842 115.700 -0.007 0.000 2.447 17 S HA 0.318 4.789 4.470 0.003 0.000 0.233 17 S C 1.434 176.028 174.600 -0.010 0.000 1.006 17 S CA 1.371 59.566 58.200 -0.008 0.000 0.957 17 S CB -0.410 62.785 63.200 -0.008 0.000 0.773 17 S HN 1.315 nan 8.310 nan 0.000 0.507 18 A N 0.947 123.759 122.820 -0.013 0.000 2.286 18 A HA 0.580 4.902 4.320 0.003 0.000 0.286 18 A C 0.252 177.824 177.584 -0.020 0.000 1.097 18 A CA -0.275 51.751 52.037 -0.018 0.000 0.821 18 A CB 0.530 19.517 19.000 -0.022 0.000 1.076 18 A HN 0.177 nan 8.150 nan 0.000 0.490 19 T N 0.173 114.712 114.554 -0.025 0.000 2.829 19 T HA 0.551 4.902 4.350 0.003 0.000 0.280 19 T C -0.373 174.294 174.700 -0.054 0.000 0.999 19 T CA -0.307 61.776 62.100 -0.028 0.000 0.983 19 T CB 0.568 69.425 68.868 -0.017 0.000 0.968 19 T HN 0.569 nan 8.240 nan 0.000 0.446 20 T N 4.438 118.946 114.554 -0.076 0.000 2.728 20 T HA 0.487 4.839 4.350 0.003 0.000 0.296 20 T C -0.223 174.334 174.700 -0.239 0.000 0.940 20 T CA -0.446 61.556 62.100 -0.163 0.000 1.013 20 T CB 0.663 69.415 68.868 -0.194 0.000 0.912 20 T HN 0.505 nan 8.240 nan 0.000 0.484 21 V N 4.625 124.400 119.914 -0.232 0.000 2.435 21 V HA 0.272 4.393 4.120 0.003 0.000 0.290 21 V C 0.819 176.760 176.094 -0.256 0.000 1.030 21 V CA -0.695 61.502 62.300 -0.172 0.000 0.881 21 V CB 1.283 33.064 31.823 -0.070 0.000 0.983 21 V HN 0.941 nan 8.190 nan 0.000 0.445 22 H N 2.760 121.826 119.070 -0.007 0.000 2.553 22 H HA 0.177 4.734 4.556 0.003 0.000 0.276 22 H C 1.450 176.773 175.328 -0.008 0.000 0.979 22 H CA 0.678 56.722 56.048 -0.007 0.000 1.268 22 H CB 0.644 30.403 29.762 -0.005 0.000 1.450 22 H HN 0.742 nan 8.280 nan 0.000 0.527 23 G N 1.694 110.555 108.800 0.102 0.000 2.614 23 G HA2 0.213 4.175 3.960 0.003 0.000 0.239 23 G HA3 0.213 4.175 3.960 0.003 0.000 0.239 23 G C -0.129 174.787 174.900 0.026 0.000 1.240 23 G CA -0.330 44.803 45.100 0.055 0.000 0.842 23 G HN 0.436 nan 8.290 nan 0.000 0.584 24 E N -0.360 119.850 120.200 0.016 0.000 2.292 24 E HA 0.375 4.727 4.350 0.003 0.000 0.272 24 E C -0.742 175.857 176.600 -0.001 0.000 0.881 24 E CA -0.811 55.590 56.400 0.002 0.000 0.754 24 E CB 1.179 30.876 29.700 -0.005 0.000 1.201 24 E HN 0.271 nan 8.360 nan 0.000 0.425 25 T N 1.954 116.504 114.554 -0.007 0.000 2.905 25 T HA 0.042 4.394 4.350 0.003 0.000 0.299 25 T C 0.149 174.844 174.700 -0.008 0.000 1.024 25 T CA -0.062 62.033 62.100 -0.007 0.000 1.151 25 T CB 0.285 69.146 68.868 -0.012 0.000 0.987 25 T HN 0.322 nan 8.240 nan 0.000 0.535 26 V N 5.477 125.388 119.914 -0.004 0.000 2.368 26 V HA 0.179 4.301 4.120 0.003 0.000 0.266 26 V C 0.387 176.480 176.094 -0.001 0.000 1.045 26 V CA -0.618 61.681 62.300 -0.002 0.000 0.899 26 V CB 0.937 32.760 31.823 0.001 0.000 1.006 26 V HN 0.686 nan 8.190 nan 0.000 0.470 27 V N 4.833 124.746 119.914 -0.001 0.000 2.432 27 V HA 0.236 4.358 4.120 0.003 0.000 0.275 27 V C 0.680 176.781 176.094 0.012 0.000 1.043 27 V CA -0.723 61.578 62.300 0.002 0.000 0.925 27 V CB 1.316 33.137 31.823 -0.003 0.000 0.985 27 V HN 0.851 nan 8.190 nan 0.000 0.466 28 N N 4.074 122.784 118.700 0.015 0.000 2.416 28 N HA 0.036 4.778 4.740 0.003 0.000 0.271 28 N C 1.230 176.753 175.510 0.022 0.000 1.245 28 N CA 0.609 53.673 53.050 0.022 0.000 0.940 28 N CB 1.474 39.979 38.487 0.030 0.000 1.175 28 N HN 0.863 nan 8.380 nan 0.000 0.483 29 G N 2.107 110.917 108.800 0.016 0.000 2.848 29 G HA2 0.039 4.000 3.960 0.003 0.000 0.208 29 G HA3 0.039 4.000 3.960 0.003 0.000 0.208 29 G C 0.812 175.680 174.900 -0.054 0.000 1.152 29 G CA 0.475 45.569 45.100 -0.011 0.000 0.789 29 G HN 0.635 nan 8.290 nan 0.000 0.531 30 A N -0.463 122.368 122.820 0.019 0.000 2.503 30 A HA 0.575 4.896 4.320 0.003 0.000 0.263 30 A C 0.579 178.308 177.584 0.242 0.000 1.258 30 A CA -0.151 51.950 52.037 0.107 0.000 0.936 30 A CB 0.389 19.466 19.000 0.127 0.000 1.070 30 A HN 0.224 nan 8.150 nan 0.000 0.522 31 K N -0.540 119.967 120.400 0.178 0.000 2.498 31 K HA 0.600 4.921 4.320 0.003 0.000 0.254 31 K C -1.931 174.788 176.600 0.199 0.000 0.933 31 K CA -0.615 55.824 56.287 0.253 0.000 0.806 31 K CB 2.552 35.135 32.500 0.139 0.000 1.301 31 K HN 0.134 nan 8.250 nan 0.000 0.432 32 L N 1.581 122.992 121.223 0.312 0.000 2.349 32 L HA 0.425 4.766 4.340 0.003 0.000 0.278 32 L C -0.911 176.047 176.870 0.147 0.000 0.996 32 L CA 0.106 55.088 54.840 0.237 0.000 0.825 32 L CB 2.028 44.328 42.059 0.401 0.000 1.243 32 L HN 0.551 nan 8.230 nan 0.000 0.412 33 T N 4.304 118.885 114.554 0.044 0.000 2.832 33 T HA 0.493 4.845 4.350 0.003 0.000 0.296 33 T C -0.356 174.299 174.700 -0.074 0.000 0.968 33 T CA -0.192 61.890 62.100 -0.030 0.000 1.107 33 T CB 0.924 69.769 68.868 -0.037 0.000 0.916 33 T HN 0.370 nan 8.240 nan 0.000 0.517 34 V N 4.120 123.943 119.914 -0.152 0.000 2.459 34 V HA 0.414 4.535 4.120 0.003 0.000 0.295 34 V C 0.385 176.351 176.094 -0.214 0.000 1.029 34 V CA -0.711 61.453 62.300 -0.227 0.000 0.874 34 V CB 1.908 33.490 31.823 -0.402 0.000 0.985 34 V HN 0.927 nan 8.190 nan 0.000 0.438 35 T N 4.817 119.266 114.554 -0.174 0.000 2.794 35 T HA 0.499 4.850 4.350 0.003 0.000 0.280 35 T C -0.379 174.295 174.700 -0.042 0.000 0.987 35 T CA -0.581 61.463 62.100 -0.094 0.000 0.993 35 T CB 1.320 70.149 68.868 -0.064 0.000 0.939 35 T HN 0.552 nan 8.240 nan 0.000 0.449 36 K N 3.038 123.462 120.400 0.039 0.000 2.323 36 K HA 0.484 4.805 4.320 0.003 0.000 0.259 36 K C -0.919 175.793 176.600 0.186 0.000 0.947 36 K CA -0.553 55.840 56.287 0.176 0.000 0.819 36 K CB 0.710 33.432 32.500 0.370 0.000 1.109 36 K HN 0.539 nan 8.250 nan 0.000 0.429 37 N N 2.473 121.260 118.700 0.144 0.000 2.319 37 N HA 0.519 5.260 4.740 0.003 0.000 0.305 37 N C -1.694 173.835 175.510 0.032 0.000 1.103 37 N CA -0.856 52.262 53.050 0.114 0.000 0.815 37 N CB 1.402 39.927 38.487 0.063 0.000 1.288 37 N HN 0.305 nan 8.380 nan 0.000 0.493 38 L N 1.719 122.946 121.223 0.007 0.000 2.318 38 L HA 0.427 4.769 4.340 0.003 0.000 0.277 38 L C -1.124 175.702 176.870 -0.074 0.000 1.008 38 L CA -0.484 54.272 54.840 -0.140 0.000 0.846 38 L CB 0.906 42.774 42.059 -0.319 0.000 1.220 38 L HN 0.490 nan 8.230 nan 0.000 0.423 39 D N 3.768 124.122 120.400 -0.077 0.000 2.351 39 D HA 0.396 5.037 4.640 0.003 0.000 0.251 39 D C -0.765 175.502 176.300 -0.056 0.000 1.137 39 D CA 0.345 54.316 54.000 -0.047 0.000 0.879 39 D CB 0.835 41.611 40.800 -0.040 0.000 1.181 39 D HN 0.450 nan 8.370 nan 0.000 0.448 40 L N 3.756 124.957 121.223 -0.035 0.000 2.287 40 L HA 0.281 4.622 4.340 0.003 0.000 0.287 40 L C 1.309 178.162 176.870 -0.029 0.000 1.022 40 L CA -0.914 53.906 54.840 -0.033 0.000 0.814 40 L CB 1.686 43.733 42.059 -0.020 0.000 1.217 40 L HN 0.293 nan 8.230 nan 0.000 0.420 41 V N 1.199 121.093 119.914 -0.033 0.000 2.332 41 V HA -0.187 3.935 4.120 0.003 0.000 0.248 41 V C 0.964 177.041 176.094 -0.028 0.000 1.055 41 V CA 1.584 63.867 62.300 -0.029 0.000 1.038 41 V CB -0.506 31.298 31.823 -0.031 0.000 0.651 41 V HN 0.883 nan 8.190 nan 0.000 0.450 42 N N -0.123 118.559 118.700 -0.031 0.000 2.446 42 N HA 0.093 4.834 4.740 0.003 0.000 0.265 42 N C 1.062 176.557 175.510 -0.025 0.000 0.975 42 N CA 0.569 53.600 53.050 -0.032 0.000 0.928 42 N CB 1.880 40.342 38.487 -0.043 0.000 1.160 42 N HN 0.238 nan 8.380 nan 0.000 0.495 43 S N 2.911 118.599 115.700 -0.020 0.000 2.440 43 S HA -0.089 4.382 4.470 0.003 0.000 0.238 43 S C 0.863 175.457 174.600 -0.010 0.000 1.010 43 S CA 0.723 58.916 58.200 -0.012 0.000 0.972 43 S CB -0.091 63.104 63.200 -0.009 0.000 0.774 43 S HN 0.578 nan 8.310 nan 0.000 0.501 44 N N 2.151 120.839 118.700 -0.019 0.000 2.314 44 N HA 0.346 5.088 4.740 0.003 0.000 0.200 44 N C 0.329 175.824 175.510 -0.024 0.000 1.135 44 N CA 0.504 53.541 53.050 -0.021 0.000 0.835 44 N CB 0.097 38.564 38.487 -0.033 0.000 0.989 44 N HN 0.587 nan 8.380 nan 0.000 0.478 45 A N 0.794 123.602 122.820 -0.021 0.000 2.531 45 A HA 0.172 4.494 4.320 0.003 0.000 0.236 45 A C 0.313 177.903 177.584 0.009 0.000 1.062 45 A CA -0.192 51.831 52.037 -0.022 0.000 0.760 45 A CB 0.121 19.111 19.000 -0.015 0.000 0.995 45 A HN 0.176 nan 8.150 nan 0.000 0.501 46 L N 2.372 123.596 121.223 0.002 0.000 2.456 46 L HA 0.143 4.485 4.340 0.003 0.000 0.272 46 L C 0.278 177.288 176.870 0.235 0.000 1.189 46 L CA 0.385 55.283 54.840 0.096 0.000 0.846 46 L CB 0.322 42.404 42.059 0.038 0.000 1.111 46 L HN 0.450 nan 8.230 nan 0.000 0.475 47 I N 4.825 125.542 120.570 0.246 0.000 2.321 47 I HA 0.301 4.472 4.170 0.003 0.000 0.291 47 I C -2.072 174.151 176.117 0.176 0.000 0.998 47 I CA -2.571 58.848 61.300 0.198 0.000 1.227 47 I CB 1.034 39.136 38.000 0.170 0.000 1.368 47 I HN 0.363 nan 8.210 nan 0.000 0.466 48 P HA 0.109 nan 4.420 nan 0.000 0.271 48 P C -0.732 176.513 177.300 -0.093 0.000 1.218 48 P CA -0.365 62.559 63.100 -0.294 0.000 0.780 48 P CB 0.423 31.953 31.700 -0.283 0.000 0.901 49 N N 0.472 119.098 118.700 -0.122 0.000 2.402 49 N HA 0.276 5.018 4.740 0.003 0.000 0.259 49 N C 0.152 175.652 175.510 -0.017 0.000 1.167 49 N CA 0.243 53.267 53.050 -0.044 0.000 0.949 49 N CB 0.097 38.533 38.487 -0.085 0.000 1.212 49 N HN 0.404 nan 8.380 nan 0.000 0.493 50 T N 0.683 115.221 114.554 -0.026 0.000 2.840 50 T HA 0.171 4.523 4.350 0.003 0.000 0.317 50 T C -1.834 172.757 174.700 -0.182 0.000 1.401 50 T CA -0.858 61.169 62.100 -0.120 0.000 1.028 50 T CB 1.157 69.884 68.868 -0.236 0.000 1.317 50 T HN 0.164 nan 8.240 nan 0.000 0.495 51 D N 1.061 121.313 120.400 -0.247 0.000 2.294 51 D HA 0.608 5.250 4.640 0.003 0.000 0.250 51 D C -0.783 175.202 176.300 -0.525 0.000 1.058 51 D CA 0.087 53.949 54.000 -0.229 0.000 0.950 51 D CB 0.680 41.400 40.800 -0.134 0.000 1.158 51 D HN 0.324 nan 8.370 nan 0.000 0.453 52 F N -0.178 119.779 119.950 0.012 0.000 2.540 52 F HA 0.360 4.889 4.527 0.002 0.000 0.317 52 F C 0.589 176.073 175.800 -0.527 0.000 1.104 52 F CA -0.580 57.316 58.000 -0.174 0.000 0.913 52 F CB 2.088 41.037 39.000 -0.086 0.000 1.170 52 F HN -0.096 nan 8.300 nan 0.000 0.450 53 T N 3.431 117.687 114.554 -0.497 0.000 2.856 53 T HA 0.709 5.061 4.350 0.003 0.000 0.283 53 T C -1.203 173.009 174.700 -0.813 0.000 1.008 53 T CA -0.498 61.292 62.100 -0.518 0.000 0.997 53 T CB 0.825 69.571 68.868 -0.203 0.000 0.992 53 T HN 0.206 nan 8.240 nan 0.000 0.454 54 F N 1.385 121.362 119.950 0.045 0.000 2.565 54 F HA 0.629 5.157 4.527 0.002 0.000 0.313 54 F C 0.190 176.157 175.800 0.278 0.000 1.091 54 F CA -1.129 56.925 58.000 0.089 0.000 0.915 54 F CB 1.903 40.958 39.000 0.091 0.000 1.208 54 F HN 0.239 nan 8.300 nan 0.000 0.453 55 K N 2.947 123.600 120.400 0.422 0.000 2.316 55 K HA 0.750 5.072 4.320 0.003 0.000 0.251 55 K C -1.741 174.939 176.600 0.134 0.000 0.934 55 K CA -0.719 55.735 56.287 0.278 0.000 0.802 55 K CB 2.377 34.960 32.500 0.139 0.000 1.171 55 K HN 0.821 nan 8.250 nan 0.000 0.426 56 I N 3.367 123.848 120.570 -0.149 0.000 2.465 56 I HA 0.303 4.474 4.170 0.003 0.000 0.291 56 I C -1.266 174.815 176.117 -0.061 0.000 1.014 56 I CA -0.219 60.886 61.300 -0.324 0.000 1.093 56 I CB 1.334 38.741 38.000 -0.988 0.000 1.267 56 I HN 0.775 nan 8.210 nan 0.000 0.431 57 E N 6.990 127.247 120.200 0.095 0.000 2.393 57 E HA 0.584 4.936 4.350 0.003 0.000 0.273 57 E C -2.854 173.892 176.600 0.243 0.000 0.918 57 E CA -2.600 53.895 56.400 0.158 0.000 0.773 57 E CB 1.476 31.234 29.700 0.096 0.000 1.275 57 E HN 0.191 nan 8.360 nan 0.000 0.451 58 P HA -0.036 nan 4.420 nan 0.000 0.264 58 P C -0.740 176.568 177.300 0.013 0.000 1.193 58 P CA 0.130 63.204 63.100 -0.043 0.000 0.763 58 P CB 0.355 32.032 31.700 -0.038 0.000 0.810 59 D N 2.420 122.824 120.400 0.006 0.000 2.346 59 D HA 0.005 4.647 4.640 0.003 0.000 0.260 59 D C 0.681 176.988 176.300 0.011 0.000 1.252 59 D CA 0.513 54.545 54.000 0.053 0.000 0.895 59 D CB 0.190 41.065 40.800 0.124 0.000 1.097 59 D HN 0.163 nan 8.370 nan 0.000 0.489 60 T N 1.939 116.499 114.554 0.011 0.000 3.055 60 T HA -0.082 4.269 4.350 0.003 0.000 0.265 60 T C 1.596 176.281 174.700 -0.025 0.000 1.111 60 T CA 1.452 63.549 62.100 -0.004 0.000 1.118 60 T CB 0.032 68.904 68.868 0.007 0.000 0.909 60 T HN 0.607 nan 8.240 nan 0.000 0.501 61 T N -0.291 114.245 114.554 -0.030 0.000 3.144 61 T HA 0.250 4.602 4.350 0.003 0.000 0.249 61 T C 0.561 175.199 174.700 -0.104 0.000 1.089 61 T CA -0.329 61.742 62.100 -0.048 0.000 0.989 61 T CB -0.480 68.374 68.868 -0.024 0.000 0.992 61 T HN 0.011 nan 8.240 nan 0.000 0.540 62 V N 2.506 122.332 119.914 -0.148 0.000 2.572 62 V HA 0.166 4.287 4.120 0.003 0.000 0.291 62 V C 0.591 176.561 176.094 -0.207 0.000 1.039 62 V CA -0.700 61.442 62.300 -0.263 0.000 1.055 62 V CB 0.108 31.730 31.823 -0.334 0.000 0.969 62 V HN 0.505 nan 8.190 nan 0.000 0.482 63 N N 3.637 122.203 118.700 -0.223 0.000 2.399 63 N HA 0.109 4.850 4.740 0.003 0.000 0.259 63 N C -0.148 175.226 175.510 -0.228 0.000 1.160 63 N CA -0.177 52.764 53.050 -0.182 0.000 0.946 63 N CB 0.388 38.785 38.487 -0.150 0.000 1.156 63 N HN 0.700 nan 8.380 nan 0.000 0.489 64 E N 2.161 122.233 120.200 -0.214 0.000 2.223 64 E HA 0.051 4.402 4.350 0.003 0.000 0.282 64 E C -0.730 175.699 176.600 -0.283 0.000 1.046 64 E CA 0.024 56.250 56.400 -0.290 0.000 0.857 64 E CB 1.096 30.653 29.700 -0.238 0.000 1.055 64 E HN 0.589 nan 8.360 nan 0.000 0.409 65 D N 1.281 121.452 120.400 -0.381 0.000 2.758 65 D HA 0.242 4.884 4.640 0.003 0.000 0.262 65 D C 0.517 176.520 176.300 -0.494 0.000 1.113 65 D CA -0.763 53.045 54.000 -0.319 0.000 1.114 65 D CB 1.504 42.178 40.800 -0.210 0.000 1.363 65 D HN 0.504 nan 8.370 nan 0.000 0.617 66 G N 0.140 108.766 108.800 -0.291 0.000 3.155 66 G HA2 -0.071 3.890 3.960 0.003 0.000 0.213 66 G HA3 -0.071 3.890 3.960 0.003 0.000 0.213 66 G C 0.608 175.412 174.900 -0.160 0.000 1.196 66 G CA 0.203 45.185 45.100 -0.197 0.000 0.846 66 G HN 0.291 nan 8.290 nan 0.000 0.516 67 N N -0.031 118.471 118.700 -0.328 0.000 2.742 67 N HA 0.100 4.842 4.740 0.003 0.000 0.233 67 N C 0.438 175.835 175.510 -0.189 0.000 1.033 67 N CA 0.387 53.355 53.050 -0.137 0.000 0.993 67 N CB 0.396 38.834 38.487 -0.082 0.000 1.544 67 N HN 0.173 nan 8.380 nan 0.000 0.459 68 K N 0.328 120.515 120.400 -0.355 0.000 2.138 68 K HA 0.459 4.780 4.320 0.003 0.000 0.263 68 K C -1.086 175.160 176.600 -0.589 0.000 0.965 68 K CA -0.267 55.876 56.287 -0.240 0.000 0.868 68 K CB 1.413 33.788 32.500 -0.209 0.000 1.083 68 K HN -0.075 nan 8.250 nan 0.000 0.443 69 F N 0.964 120.767 119.950 -0.244 0.000 2.576 69 F HA 0.345 4.874 4.527 0.003 0.000 0.313 69 F C 0.193 175.920 175.800 -0.121 0.000 1.078 69 F CA -1.142 56.678 58.000 -0.300 0.000 0.921 69 F CB 1.598 40.146 39.000 -0.754 0.000 1.232 69 F HN 0.143 nan 8.300 nan 0.000 0.459 70 K N 1.135 121.598 120.400 0.104 0.000 2.401 70 K HA 0.310 4.632 4.320 0.003 0.000 0.278 70 K C 0.480 177.144 176.600 0.106 0.000 1.018 70 K CA -0.188 56.139 56.287 0.066 0.000 0.981 70 K CB 0.463 32.987 32.500 0.039 0.000 0.933 70 K HN 0.847 nan 8.250 nan 0.000 0.477 71 G N 1.225 109.927 108.800 -0.163 0.000 2.559 71 G HA2 0.112 4.073 3.960 0.003 0.000 0.235 71 G HA3 0.112 4.073 3.960 0.003 0.000 0.235 71 G C -0.264 174.590 174.900 -0.076 0.000 1.266 71 G CA -0.664 44.113 45.100 -0.539 0.000 0.847 71 G HN 0.343 nan 8.290 nan 0.000 0.583 72 V N 1.920 121.959 119.914 0.208 0.000 2.432 72 V HA 0.474 4.595 4.120 0.003 0.000 0.275 72 V C 1.062 177.289 176.094 0.223 0.000 1.043 72 V CA -0.521 61.868 62.300 0.148 0.000 0.925 72 V CB 0.744 32.536 31.823 -0.051 0.000 0.985 72 V HN 1.053 nan 8.190 nan 0.000 0.466 73 A N 5.786 128.683 122.820 0.129 0.000 2.531 73 A HA 0.425 4.747 4.320 0.003 0.000 0.236 73 A C -0.274 177.336 177.584 0.044 0.000 1.062 73 A CA -0.091 52.020 52.037 0.123 0.000 0.760 73 A CB -0.129 18.907 19.000 0.060 0.000 0.995 73 A HN 0.679 nan 8.150 nan 0.000 0.501 74 L N 2.083 123.302 121.223 -0.007 0.000 2.418 74 L HA 0.214 4.556 4.340 0.003 0.000 0.265 74 L C 1.533 178.360 176.870 -0.072 0.000 1.143 74 L CA 0.048 54.820 54.840 -0.113 0.000 0.809 74 L CB 0.314 42.216 42.059 -0.261 0.000 1.124 74 L HN 0.742 nan 8.230 nan 0.000 0.456 75 N N -0.016 118.637 118.700 -0.078 0.000 2.205 75 N HA -0.090 4.652 4.740 0.003 0.000 0.186 75 N C -0.075 175.415 175.510 -0.034 0.000 1.015 75 N CA 1.085 54.105 53.050 -0.050 0.000 0.862 75 N CB -0.001 38.456 38.487 -0.050 0.000 0.986 75 N HN 0.620 nan 8.380 nan 0.000 0.429 76 T N 1.249 115.780 114.554 -0.038 0.000 3.141 76 T HA 0.270 4.622 4.350 0.003 0.000 0.377 76 T C -2.177 172.540 174.700 0.027 0.000 1.258 76 T CA -1.137 60.961 62.100 -0.004 0.000 1.263 76 T CB 2.267 71.134 68.868 -0.002 0.000 1.066 76 T HN -0.004 nan 8.240 nan 0.000 0.546 77 P HA 0.136 nan 4.420 nan 0.000 0.233 77 P C 0.121 177.542 177.300 0.201 0.000 1.167 77 P CA 0.623 63.749 63.100 0.043 0.000 0.770 77 P CB 0.231 31.944 31.700 0.022 0.000 0.837 78 M N -1.386 118.334 119.600 0.200 0.000 2.456 78 M HA 0.434 4.915 4.480 0.003 0.000 0.324 78 M C -0.131 176.269 176.300 0.168 0.000 1.124 78 M CA -0.230 55.212 55.300 0.236 0.000 0.959 78 M CB 2.505 35.169 32.600 0.108 0.000 1.692 78 M HN -0.322 nan 8.290 nan 0.000 0.444 79 T N 2.045 116.668 114.554 0.115 0.000 2.896 79 T HA 0.708 5.060 4.350 0.003 0.000 0.297 79 T C -1.614 173.128 174.700 0.070 0.000 1.108 79 T CA -0.719 61.359 62.100 -0.037 0.000 1.004 79 T CB 2.041 70.692 68.868 -0.362 0.000 1.159 79 T HN 0.822 nan 8.240 nan 0.000 0.499 80 K N 0.606 121.041 120.400 0.059 0.000 2.482 80 K HA 0.833 5.154 4.320 0.003 0.000 0.257 80 K C -0.983 175.707 176.600 0.150 0.000 0.969 80 K CA -0.979 55.363 56.287 0.092 0.000 0.842 80 K CB 1.815 34.312 32.500 -0.004 0.000 1.359 80 K HN 0.457 nan 8.250 nan 0.000 0.441 81 V N -2.180 117.872 119.914 0.230 0.000 3.019 81 V HA 0.736 4.858 4.120 0.003 0.000 0.317 81 V C -0.832 175.325 176.094 0.104 0.000 1.094 81 V CA -0.526 61.877 62.300 0.172 0.000 1.000 81 V CB 1.783 33.776 31.823 0.283 0.000 1.060 81 V HN 0.884 nan 8.190 nan 0.000 0.443 82 T N 1.843 116.387 114.554 -0.017 0.000 2.921 82 T HA 0.655 5.007 4.350 0.003 0.000 0.297 82 T C -1.459 173.160 174.700 -0.135 0.000 1.013 82 T CA -0.072 62.014 62.100 -0.023 0.000 0.990 82 T CB 1.127 69.973 68.868 -0.037 0.000 1.023 82 T HN 0.649 nan 8.240 nan 0.000 0.447 83 Y N 1.569 121.892 120.300 0.038 0.000 2.487 83 Y HA 0.668 5.220 4.550 0.003 0.000 0.337 83 Y C 1.095 177.001 175.900 0.009 0.000 1.076 83 Y CA -0.555 57.579 58.100 0.056 0.000 1.115 83 Y CB 2.061 40.590 38.460 0.115 0.000 1.235 83 Y HN 0.724 nan 8.280 nan 0.000 0.468 84 T N -2.978 111.673 114.554 0.161 0.000 2.865 84 T HA 0.306 4.658 4.350 0.003 0.000 0.294 84 T C 0.281 175.044 174.700 0.104 0.000 1.119 84 T CA -1.036 61.117 62.100 0.087 0.000 1.007 84 T CB 1.268 70.161 68.868 0.041 0.000 1.225 84 T HN 0.649 nan 8.240 nan 0.000 0.515 85 N N 0.764 119.508 118.700 0.074 0.000 2.137 85 N HA -0.175 4.566 4.740 0.003 0.000 0.190 85 N C 1.952 177.518 175.510 0.094 0.000 1.017 85 N CA 1.396 54.506 53.050 0.100 0.000 0.859 85 N CB -0.177 38.368 38.487 0.097 0.000 1.002 85 N HN 0.751 nan 8.380 nan 0.000 0.428 86 S N 0.312 116.054 115.700 0.070 0.000 2.507 86 S HA -0.060 4.411 4.470 0.003 0.000 0.235 86 S C 1.096 175.735 174.600 0.065 0.000 0.988 86 S CA 0.760 58.994 58.200 0.057 0.000 0.944 86 S CB 0.049 63.272 63.200 0.038 0.000 0.762 86 S HN 0.170 nan 8.310 nan 0.000 0.526 87 D N 1.658 122.112 120.400 0.090 0.000 2.264 87 D HA -0.012 4.629 4.640 0.003 0.000 0.208 87 D C 0.828 177.193 176.300 0.108 0.000 0.966 87 D CA 0.603 54.668 54.000 0.108 0.000 0.864 87 D CB -0.254 40.656 40.800 0.184 0.000 0.933 87 D HN 0.561 nan 8.370 nan 0.000 0.499 88 K N 0.226 120.688 120.400 0.103 0.000 2.530 88 K HA 0.031 4.353 4.320 0.003 0.000 0.280 88 K C 1.052 177.688 176.600 0.061 0.000 1.004 88 K CA 1.097 57.434 56.287 0.083 0.000 1.071 88 K CB 0.234 32.780 32.500 0.076 0.000 0.876 88 K HN 0.212 nan 8.250 nan 0.000 0.487 89 G N 2.296 111.128 108.800 0.053 0.000 2.217 89 G HA2 -0.233 3.728 3.960 0.003 0.000 0.246 89 G HA3 -0.233 3.728 3.960 0.003 0.000 0.246 89 G C 0.425 175.349 174.900 0.040 0.000 0.990 89 G CA 0.062 45.186 45.100 0.039 0.000 0.627 89 G HN 0.961 nan 8.290 nan 0.000 0.522 90 G N -0.069 108.763 108.800 0.054 0.000 2.543 90 G HA2 0.580 4.541 3.960 0.003 0.000 0.267 90 G HA3 0.580 4.541 3.960 0.003 0.000 0.267 90 G C 1.439 176.373 174.900 0.057 0.000 1.406 90 G CA 1.011 46.142 45.100 0.051 0.000 1.048 90 G HN 1.219 nan 8.290 nan 0.000 0.548 91 S N -0.780 114.953 115.700 0.055 0.000 2.428 91 S HA -0.096 4.375 4.470 0.003 0.000 0.230 91 S C 1.127 175.781 174.600 0.091 0.000 1.014 91 S CA 1.052 59.286 58.200 0.057 0.000 0.957 91 S CB -0.261 62.964 63.200 0.042 0.000 0.784 91 S HN 0.631 nan 8.310 nan 0.000 0.499 92 N N 1.084 119.865 118.700 0.135 0.000 2.725 92 N HA -0.117 4.625 4.740 0.003 0.000 0.249 92 N C -1.008 174.660 175.510 0.263 0.000 1.103 92 N CA 1.398 54.607 53.050 0.266 0.000 0.707 92 N CB -2.178 36.453 38.487 0.240 0.000 1.043 92 N HN 0.535 nan 8.380 nan 0.000 0.553 93 T N 1.260 115.895 114.554 0.136 0.000 2.758 93 T HA 0.401 4.753 4.350 0.003 0.000 0.285 93 T C 0.332 175.052 174.700 0.033 0.000 0.981 93 T CA -0.549 61.610 62.100 0.097 0.000 0.965 93 T CB 1.889 70.788 68.868 0.053 0.000 0.927 93 T HN -0.066 nan 8.240 nan 0.000 0.448 94 K N 2.378 122.796 120.400 0.030 0.000 2.328 94 K HA 0.718 5.040 4.320 0.003 0.000 0.246 94 K C -0.087 176.508 176.600 -0.008 0.000 0.955 94 K CA -0.804 55.457 56.287 -0.044 0.000 0.817 94 K CB 2.170 34.581 32.500 -0.148 0.000 1.208 94 K HN 0.744 nan 8.250 nan 0.000 0.432 95 T N -2.233 112.302 114.554 -0.032 0.000 2.907 95 T HA 0.874 5.226 4.350 0.003 0.000 0.292 95 T C -0.628 174.040 174.700 -0.053 0.000 1.043 95 T CA -0.883 61.188 62.100 -0.049 0.000 1.003 95 T CB 2.082 70.919 68.868 -0.052 0.000 1.084 95 T HN 0.603 nan 8.240 nan 0.000 0.483 96 A N 1.156 123.918 122.820 -0.097 0.000 2.569 96 A HA 0.858 5.180 4.320 0.003 0.000 0.290 96 A C -1.179 176.289 177.584 -0.193 0.000 1.136 96 A CA -0.947 51.019 52.037 -0.119 0.000 0.710 96 A CB 1.581 20.531 19.000 -0.083 0.000 1.303 96 A HN 0.892 nan 8.150 nan 0.000 0.413 97 E N -0.240 119.831 120.200 -0.215 0.000 2.266 97 E HA 0.566 4.918 4.350 0.003 0.000 0.268 97 E C -1.755 174.664 176.600 -0.301 0.000 0.879 97 E CA -0.407 55.879 56.400 -0.191 0.000 0.762 97 E CB 1.789 31.453 29.700 -0.060 0.000 1.199 97 E HN 0.441 nan 8.360 nan 0.000 0.422 98 F N 1.422 121.378 119.950 0.009 0.000 2.394 98 F HA 0.216 4.744 4.527 0.002 0.000 0.340 98 F C 0.455 176.201 175.800 -0.089 0.000 1.105 98 F CA -0.590 57.352 58.000 -0.096 0.000 1.124 98 F CB 0.890 39.790 39.000 -0.166 0.000 1.145 98 F HN 0.243 nan 8.300 nan 0.000 0.505 99 D N 2.828 123.220 120.400 -0.014 0.000 2.441 99 D HA 0.244 4.886 4.640 0.003 0.000 0.231 99 D C -0.201 176.018 176.300 -0.134 0.000 1.073 99 D CA -0.278 53.722 54.000 0.001 0.000 0.850 99 D CB 0.292 41.091 40.800 -0.003 0.000 1.062 99 D HN 0.332 nan 8.370 nan 0.000 0.524 100 F N 1.271 121.238 119.950 0.029 0.000 2.727 100 F HA 0.021 4.550 4.527 0.002 0.000 0.302 100 F C 2.507 178.316 175.800 0.015 0.000 1.097 100 F CA -0.108 57.903 58.000 0.019 0.000 1.330 100 F CB 0.169 39.215 39.000 0.078 0.000 1.084 100 F HN 0.338 nan 8.300 nan 0.000 0.578 101 S N 0.095 115.892 115.700 0.162 0.000 2.419 101 S HA -0.217 4.255 4.470 0.003 0.000 0.235 101 S C 1.402 176.023 174.600 0.035 0.000 1.019 101 S CA 1.429 59.686 58.200 0.094 0.000 0.982 101 S CB -0.399 62.838 63.200 0.061 0.000 0.789 101 S HN 0.546 nan 8.310 nan 0.000 0.490 102 E N 0.608 120.807 120.200 -0.002 0.000 2.474 102 E HA 0.220 4.572 4.350 0.003 0.000 0.195 102 E C -0.585 175.951 176.600 -0.106 0.000 1.039 102 E CA -0.221 56.151 56.400 -0.046 0.000 0.881 102 E CB 0.588 30.261 29.700 -0.045 0.000 0.970 102 E HN 0.304 nan 8.360 nan 0.000 0.486 103 V N 2.461 122.288 119.914 -0.144 0.000 2.521 103 V HA -0.012 4.110 4.120 0.003 0.000 0.286 103 V C 0.448 176.238 176.094 -0.507 0.000 1.034 103 V CA 0.399 62.486 62.300 -0.356 0.000 1.045 103 V CB 1.057 32.599 31.823 -0.468 0.000 0.974 103 V HN 0.098 nan 8.190 nan 0.000 0.480 104 T N 7.041 121.327 114.554 -0.447 0.000 2.723 104 T HA 0.443 4.794 4.350 0.003 0.000 0.297 104 T C -0.424 173.964 174.700 -0.521 0.000 0.925 104 T CA 0.060 61.949 62.100 -0.352 0.000 1.030 104 T CB -0.264 68.499 68.868 -0.175 0.000 0.905 104 T HN 0.299 nan 8.240 nan 0.000 0.502 105 F N 2.464 122.308 119.950 -0.176 0.000 2.391 105 F HA 0.329 4.858 4.527 0.003 0.000 0.359 105 F C 1.561 177.275 175.800 -0.143 0.000 1.122 105 F CA -1.066 56.753 58.000 -0.302 0.000 1.120 105 F CB 1.042 39.734 39.000 -0.513 0.000 1.142 105 F HN 0.486 nan 8.300 nan 0.000 0.483 106 E N 2.425 122.665 120.200 0.066 0.000 2.152 106 E HA -0.084 4.268 4.350 0.003 0.000 0.192 106 E C 0.357 177.021 176.600 0.107 0.000 0.983 106 E CA 0.827 57.271 56.400 0.073 0.000 0.818 106 E CB 0.125 29.862 29.700 0.062 0.000 0.758 106 E HN 0.663 nan 8.360 nan 0.000 0.467 107 K N -0.102 120.354 120.400 0.093 0.000 2.509 107 K HA 0.528 4.849 4.320 0.003 0.000 0.266 107 K C -3.124 173.551 176.600 0.125 0.000 0.987 107 K CA -2.144 54.213 56.287 0.117 0.000 0.868 107 K CB 1.621 34.178 32.500 0.095 0.000 1.421 107 K HN -0.350 nan 8.250 nan 0.000 0.444 108 P HA 0.278 nan 4.420 nan 0.000 0.269 108 P C -0.412 176.997 177.300 0.180 0.000 1.215 108 P CA 0.323 63.531 63.100 0.180 0.000 0.780 108 P CB 0.794 32.620 31.700 0.210 0.000 0.898 109 G N -0.440 108.469 108.800 0.181 0.000 2.341 109 G HA2 0.284 4.246 3.960 0.003 0.000 0.293 109 G HA3 0.284 4.246 3.960 0.003 0.000 0.293 109 G C -1.879 173.051 174.900 0.050 0.000 1.298 109 G CA -0.669 44.544 45.100 0.189 0.000 0.868 109 G HN 0.335 nan 8.290 nan 0.000 0.540 110 V N 0.840 120.747 119.914 -0.012 0.000 2.347 110 V HA 0.522 4.643 4.120 0.003 0.000 0.280 110 V C -1.005 175.050 176.094 -0.064 0.000 1.021 110 V CA -0.586 61.599 62.300 -0.191 0.000 0.847 110 V CB 0.638 32.275 31.823 -0.309 0.000 0.990 110 V HN 0.538 nan 8.190 nan 0.000 0.444 111 Y N 4.157 124.397 120.300 -0.100 0.000 2.335 111 Y HA 0.560 5.112 4.550 0.003 0.000 0.339 111 Y C -0.249 175.634 175.900 -0.028 0.000 0.987 111 Y CA -0.767 57.374 58.100 0.068 0.000 1.140 111 Y CB 1.082 39.592 38.460 0.083 0.000 1.173 111 Y HN 0.526 nan 8.280 nan 0.000 0.486 112 Y N 3.070 123.362 120.300 -0.014 0.000 2.320 112 Y HA 0.437 4.989 4.550 0.002 0.000 0.334 112 Y C -0.691 175.095 175.900 -0.190 0.000 1.055 112 Y CA -0.895 57.192 58.100 -0.023 0.000 1.143 112 Y CB 0.622 39.070 38.460 -0.020 0.000 1.193 112 Y HN 0.498 nan 8.280 nan 0.000 0.477 113 Y N 0.826 121.231 120.300 0.175 0.000 2.634 113 Y HA 0.575 5.126 4.550 0.002 0.000 0.340 113 Y C -0.461 175.493 175.900 0.091 0.000 1.058 113 Y CA -1.580 56.601 58.100 0.135 0.000 1.081 113 Y CB 1.944 40.478 38.460 0.123 0.000 1.295 113 Y HN 0.252 nan 8.280 nan 0.000 0.487 114 K N 1.246 121.798 120.400 0.255 0.000 2.324 114 K HA 0.690 5.012 4.320 0.003 0.000 0.253 114 K C -1.681 175.024 176.600 0.176 0.000 0.932 114 K CA -0.883 55.514 56.287 0.183 0.000 0.799 114 K CB 2.684 35.272 32.500 0.147 0.000 1.154 114 K HN 0.324 nan 8.250 nan 0.000 0.425 115 V N 2.486 122.537 119.914 0.229 0.000 2.448 115 V HA 0.396 4.518 4.120 0.003 0.000 0.295 115 V C -0.047 176.343 176.094 0.494 0.000 1.025 115 V CA -0.553 61.926 62.300 0.298 0.000 0.859 115 V CB 1.562 33.582 31.823 0.327 0.000 0.988 115 V HN 1.003 nan 8.190 nan 0.000 0.431 116 T N 1.653 116.453 114.554 0.409 0.000 2.901 116 T HA 0.855 5.207 4.350 0.003 0.000 0.293 116 T C -0.399 174.369 174.700 0.114 0.000 1.084 116 T CA -0.696 61.613 62.100 0.348 0.000 1.008 116 T CB 2.106 71.097 68.868 0.206 0.000 1.170 116 T HN 0.919 nan 8.240 nan 0.000 0.509 117 A N 1.697 124.432 122.820 -0.142 0.000 2.260 117 A HA 0.593 4.915 4.320 0.003 0.000 0.308 117 A C 0.389 177.905 177.584 -0.115 0.000 1.254 117 A CA -0.701 51.174 52.037 -0.270 0.000 0.874 117 A CB 0.092 18.833 19.000 -0.430 0.000 1.153 117 A HN 0.773 nan 8.150 nan 0.000 0.527 118 E N 1.262 121.373 120.200 -0.148 0.000 2.398 118 E HA 0.142 4.493 4.350 0.003 0.000 0.263 118 E C -0.204 176.276 176.600 -0.200 0.000 1.046 118 E CA 0.348 56.670 56.400 -0.130 0.000 0.908 118 E CB 0.738 30.363 29.700 -0.124 0.000 0.963 118 E HN 0.606 nan 8.360 nan 0.000 0.431 119 K N 1.933 122.175 120.400 -0.264 0.000 2.992 119 K HA 0.332 4.653 4.320 0.003 0.000 0.178 119 K C 0.265 176.649 176.600 -0.360 0.000 1.122 119 K CA -0.196 55.766 56.287 -0.542 0.000 0.926 119 K CB 0.267 32.363 32.500 -0.673 0.000 1.121 119 K HN 0.407 nan 8.250 nan 0.000 0.610 120 I N -0.148 120.272 120.570 -0.250 0.000 3.136 120 I HA 0.137 4.309 4.170 0.003 0.000 0.262 120 I C -0.583 175.469 176.117 -0.109 0.000 1.132 120 I CA 0.112 61.325 61.300 -0.145 0.000 1.450 120 I CB 0.813 38.755 38.000 -0.096 0.000 1.315 120 I HN 0.324 nan 8.210 nan 0.000 0.460 121 D N 3.906 124.252 120.400 -0.092 0.000 2.564 121 D HA 0.158 4.799 4.640 0.003 0.000 0.226 121 D C -0.595 175.704 176.300 -0.002 0.000 1.149 121 D CA -0.059 53.921 54.000 -0.032 0.000 0.994 121 D CB 0.374 41.164 40.800 -0.016 0.000 1.029 121 D HN 0.278 nan 8.370 nan 0.000 0.517 122 K N 0.624 121.018 120.400 -0.010 0.000 2.416 122 K HA 0.166 4.487 4.320 0.003 0.000 0.283 122 K C 0.105 176.776 176.600 0.118 0.000 1.037 122 K CA -0.240 56.096 56.287 0.082 0.000 0.995 122 K CB 1.147 33.681 32.500 0.056 0.000 0.938 122 K HN 0.059 nan 8.250 nan 0.000 0.475 123 V N 6.232 126.248 119.914 0.169 0.000 2.488 123 V HA 0.101 4.222 4.120 0.003 0.000 0.277 123 V C -1.979 174.027 176.094 -0.146 0.000 1.046 123 V CA -1.970 60.245 62.300 -0.141 0.000 0.986 123 V CB 0.640 32.371 31.823 -0.155 0.000 0.989 123 V HN 0.669 nan 8.190 nan 0.000 0.475 124 P HA 0.190 nan 4.420 nan 0.000 0.265 124 P C 1.009 178.259 177.300 -0.084 0.000 1.193 124 P CA 1.268 64.287 63.100 -0.135 0.000 0.765 124 P CB 0.513 32.132 31.700 -0.136 0.000 0.823 125 G N 1.103 109.885 108.800 -0.030 0.000 2.212 125 G HA2 -0.223 3.739 3.960 0.003 0.000 0.266 125 G HA3 -0.223 3.739 3.960 0.003 0.000 0.266 125 G C 0.047 174.921 174.900 -0.043 0.000 0.978 125 G CA 0.006 45.091 45.100 -0.025 0.000 0.632 125 G HN 0.548 nan 8.290 nan 0.000 0.537 126 V N 1.601 121.482 119.914 -0.055 0.000 2.407 126 V HA 0.611 4.732 4.120 0.003 0.000 0.278 126 V C 0.464 176.474 176.094 -0.141 0.000 1.037 126 V CA -0.132 62.076 62.300 -0.153 0.000 0.900 126 V CB 1.719 33.389 31.823 -0.256 0.000 0.983 126 V HN 0.304 nan 8.190 nan 0.000 0.459 127 S N 4.463 120.066 115.700 -0.161 0.000 2.438 127 S HA 0.583 5.055 4.470 0.003 0.000 0.293 127 S C -0.743 173.768 174.600 -0.149 0.000 1.141 127 S CA -0.340 57.825 58.200 -0.059 0.000 1.080 127 S CB 0.399 63.584 63.200 -0.025 0.000 0.978 127 S HN 0.530 nan 8.310 nan 0.000 0.479 128 Y N 1.620 121.929 120.300 0.014 0.000 2.304 128 Y HA 0.165 4.717 4.550 0.003 0.000 0.328 128 Y C 0.888 176.813 175.900 0.042 0.000 1.123 128 Y CA -0.539 57.569 58.100 0.015 0.000 1.218 128 Y CB 0.553 39.031 38.460 0.029 0.000 1.207 128 Y HN 0.497 nan 8.280 nan 0.000 0.495 129 D N 1.646 122.160 120.400 0.189 0.000 2.434 129 D HA -0.041 4.600 4.640 0.003 0.000 0.252 129 D C 0.920 177.383 176.300 0.272 0.000 1.185 129 D CA 0.355 54.498 54.000 0.239 0.000 0.886 129 D CB 0.961 41.984 40.800 0.372 0.000 1.148 129 D HN 0.752 nan 8.370 nan 0.000 0.483 130 T N -0.317 114.359 114.554 0.202 0.000 3.107 130 T HA 0.037 4.388 4.350 0.003 0.000 0.249 130 T C 0.862 175.671 174.700 0.180 0.000 1.096 130 T CA -0.324 61.877 62.100 0.169 0.000 1.012 130 T CB -0.250 68.682 68.868 0.107 0.000 0.977 130 T HN 0.259 nan 8.240 nan 0.000 0.527 131 T N 3.002 117.684 114.554 0.212 0.000 2.933 131 T HA 0.224 4.575 4.350 0.003 0.000 0.306 131 T C 0.053 174.855 174.700 0.170 0.000 1.045 131 T CA 0.142 62.288 62.100 0.075 0.000 1.143 131 T CB 0.694 69.484 68.868 -0.130 0.000 1.003 131 T HN 0.351 nan 8.240 nan 0.000 0.540 132 S N 1.986 117.674 115.700 -0.020 0.000 2.519 132 S HA 0.564 5.035 4.470 0.003 0.000 0.309 132 S C -1.385 173.152 174.600 -0.105 0.000 1.100 132 S CA -0.766 57.477 58.200 0.073 0.000 1.059 132 S CB 0.345 63.594 63.200 0.083 0.000 1.008 132 S HN 0.532 nan 8.310 nan 0.000 0.478 133 Y N 2.016 122.373 120.300 0.095 0.000 2.360 133 Y HA 0.381 4.932 4.550 0.003 0.000 0.337 133 Y C 0.991 176.852 175.900 -0.066 0.000 1.039 133 Y CA -0.555 57.534 58.100 -0.017 0.000 1.109 133 Y CB 1.777 40.217 38.460 -0.034 0.000 1.201 133 Y HN 0.436 nan 8.280 nan 0.000 0.458 134 T N 3.506 117.994 114.554 -0.111 0.000 2.806 134 T HA 0.471 4.823 4.350 0.003 0.000 0.290 134 T C -0.645 173.836 174.700 -0.365 0.000 0.966 134 T CA -0.537 61.409 62.100 -0.256 0.000 1.060 134 T CB 0.675 69.295 68.868 -0.412 0.000 0.927 134 T HN 0.286 nan 8.240 nan 0.000 0.485 135 V N 4.379 124.231 119.914 -0.103 0.000 2.448 135 V HA 0.350 4.472 4.120 0.003 0.000 0.295 135 V C -0.282 175.774 176.094 -0.064 0.000 1.025 135 V CA -0.794 61.473 62.300 -0.055 0.000 0.859 135 V CB 1.811 33.666 31.823 0.053 0.000 0.988 135 V HN 0.822 nan 8.190 nan 0.000 0.431 136 Q N 3.395 123.111 119.800 -0.141 0.000 2.347 136 Q HA 0.526 4.868 4.340 0.003 0.000 0.262 136 Q C -1.016 174.885 176.000 -0.165 0.000 0.980 136 Q CA -0.528 55.098 55.803 -0.294 0.000 0.867 136 Q CB 2.378 30.972 28.738 -0.241 0.000 1.242 136 Q HN 0.587 nan 8.270 nan 0.000 0.453 137 V N 3.441 123.248 119.914 -0.179 0.000 2.385 137 V HA 0.115 4.237 4.120 0.003 0.000 0.269 137 V C -0.516 175.344 176.094 -0.391 0.000 1.043 137 V CA -0.645 61.478 62.300 -0.295 0.000 0.906 137 V CB 0.359 31.965 31.823 -0.361 0.000 0.995 137 V HN 0.698 nan 8.190 nan 0.000 0.467 138 H N 3.086 121.843 119.070 -0.521 0.000 2.846 138 H HA 0.367 4.925 4.556 0.003 0.000 0.278 138 H C -0.174 174.887 175.328 -0.444 0.000 1.117 138 H CA -0.167 55.544 56.048 -0.561 0.000 1.406 138 H CB 0.829 29.888 29.762 -1.170 0.000 1.445 138 H HN 0.422 nan 8.280 nan 0.000 0.469 139 V N 6.017 125.777 119.914 -0.257 0.000 2.348 139 V HA 0.141 4.263 4.120 0.003 0.000 0.270 139 V C -0.265 175.805 176.094 -0.040 0.000 1.037 139 V CA -0.582 61.571 62.300 -0.245 0.000 0.872 139 V CB 0.319 31.884 31.823 -0.430 0.000 1.002 139 V HN 0.435 nan 8.190 nan 0.000 0.464 140 L N 3.792 125.014 121.223 -0.002 0.000 2.322 140 L HA 0.493 4.834 4.340 0.003 0.000 0.269 140 L C -0.104 176.847 176.870 0.135 0.000 1.012 140 L CA -0.558 54.343 54.840 0.102 0.000 0.815 140 L CB 1.366 43.495 42.059 0.118 0.000 1.295 140 L HN 0.690 nan 8.230 nan 0.000 0.438 141 W N 3.586 124.906 121.300 0.034 0.000 2.308 141 W HA 0.047 4.708 4.660 0.001 0.000 0.324 141 W C -0.106 176.433 176.519 0.032 0.000 1.387 141 W CA 0.011 57.376 57.345 0.033 0.000 1.250 141 W CB 0.688 30.170 29.460 0.036 0.000 1.257 141 W HN 0.524 nan 8.180 nan 0.000 0.554 142 N N 4.605 122.980 118.700 -0.542 0.000 2.426 142 N HA -0.044 4.698 4.740 0.003 0.000 0.257 142 N C 0.749 176.049 175.510 -0.351 0.000 1.002 142 N CA 0.062 52.921 53.050 -0.318 0.000 0.942 142 N CB 1.395 39.724 38.487 -0.265 0.000 1.112 142 N HN 0.460 nan 8.380 nan 0.000 0.499 143 E N 2.862 123.034 120.200 -0.047 0.000 2.058 143 E HA -0.180 4.172 4.350 0.003 0.000 0.194 143 E C 0.806 177.416 176.600 0.017 0.000 0.997 143 E CA 1.729 58.178 56.400 0.082 0.000 0.801 143 E CB 0.237 30.009 29.700 0.120 0.000 0.746 143 E HN 0.614 nan 8.360 nan 0.000 0.450 144 E N -0.114 120.070 120.200 -0.027 0.000 2.152 144 E HA -0.062 4.289 4.350 0.003 0.000 0.192 144 E C 1.803 178.368 176.600 -0.059 0.000 0.983 144 E CA 0.923 57.308 56.400 -0.024 0.000 0.818 144 E CB 0.017 29.706 29.700 -0.019 0.000 0.758 144 E HN 0.330 nan 8.360 nan 0.000 0.467 145 Q N -0.196 119.526 119.800 -0.129 0.000 2.408 145 Q HA 0.067 4.409 4.340 0.003 0.000 0.205 145 Q C -0.315 175.547 176.000 -0.229 0.000 0.919 145 Q CA 0.009 55.718 55.803 -0.157 0.000 0.932 145 Q CB 0.553 29.186 28.738 -0.175 0.000 1.058 145 Q HN 0.056 nan 8.270 nan 0.000 0.517 146 Q N 0.826 120.439 119.800 -0.312 0.000 2.452 146 Q HA -0.205 4.137 4.340 0.003 0.000 0.318 146 Q C -0.813 174.724 176.000 -0.772 0.000 1.386 146 Q CA 1.490 57.092 55.803 -0.335 0.000 0.872 146 Q CB -1.707 27.081 28.738 0.084 0.000 1.151 146 Q HN 0.613 nan 8.270 nan 0.000 0.417 147 K N -2.455 117.103 120.400 -1.402 0.000 2.607 147 K HA 0.654 4.975 4.320 0.003 0.000 0.287 147 K C -3.260 172.820 176.600 -0.867 0.000 0.996 147 K CA -1.917 53.732 56.287 -1.065 0.000 0.876 147 K CB 1.995 34.266 32.500 -0.381 0.000 1.496 147 K HN -0.244 nan 8.250 nan 0.000 0.415 148 P HA 0.183 nan 4.420 nan 0.000 0.282 148 P C -0.984 176.272 177.300 -0.074 0.000 1.274 148 P CA -0.469 62.601 63.100 -0.050 0.000 0.770 148 P CB 1.118 32.894 31.700 0.127 0.000 0.867 149 V N 3.400 123.259 119.914 -0.092 0.000 2.540 149 V HA 0.520 4.642 4.120 0.003 0.000 0.302 149 V C 0.358 176.396 176.094 -0.093 0.000 1.035 149 V CA -1.141 61.117 62.300 -0.069 0.000 0.873 149 V CB 1.797 33.565 31.823 -0.092 0.000 0.992 149 V HN 0.613 nan 8.190 nan 0.000 0.428 150 A N 3.514 126.280 122.820 -0.089 0.000 2.496 150 A HA 0.350 4.672 4.320 0.003 0.000 0.278 150 A C 1.089 178.603 177.584 -0.117 0.000 1.137 150 A CA 0.536 52.450 52.037 -0.204 0.000 0.805 150 A CB -0.201 18.740 19.000 -0.099 0.000 1.077 150 A HN 0.931 nan 8.150 nan 0.000 0.513 151 T N 1.431 115.913 114.554 -0.120 0.000 3.056 151 T HA 0.283 4.634 4.350 0.003 0.000 0.241 151 T C 0.018 174.785 174.700 0.113 0.000 1.006 151 T CA 1.445 63.550 62.100 0.008 0.000 1.115 151 T CB -0.078 68.832 68.868 0.069 0.000 0.939 151 T HN 0.839 nan 8.240 nan 0.000 0.462 152 Y N -0.480 119.783 120.300 -0.062 0.000 2.597 152 Y HA 0.758 5.310 4.550 0.003 0.000 0.340 152 Y C -1.851 174.006 175.900 -0.072 0.000 1.097 152 Y CA -2.159 55.893 58.100 -0.080 0.000 1.037 152 Y CB 0.935 39.335 38.460 -0.101 0.000 1.305 152 Y HN -0.105 nan 8.280 nan 0.000 0.463 153 I N 3.271 123.862 120.570 0.035 0.000 2.498 153 I HA 0.626 4.797 4.170 0.003 0.000 0.290 153 I C -1.115 175.040 176.117 0.062 0.000 1.032 153 I CA -1.217 60.050 61.300 -0.055 0.000 1.073 153 I CB 2.101 39.984 38.000 -0.195 0.000 1.251 153 I HN 0.523 nan 8.210 nan 0.000 0.426 154 V N 3.803 123.773 119.914 0.094 0.000 2.680 154 V HA 0.836 4.957 4.120 0.003 0.000 0.309 154 V C 0.282 176.434 176.094 0.097 0.000 1.052 154 V CA -0.570 61.809 62.300 0.132 0.000 0.908 154 V CB 1.784 33.737 31.823 0.217 0.000 1.001 154 V HN 0.890 nan 8.190 nan 0.000 0.431 155 G N 2.228 111.082 108.800 0.090 0.000 2.481 155 G HA2 0.809 4.771 3.960 0.003 0.000 0.315 155 G HA3 0.809 4.771 3.960 0.003 0.000 0.315 155 G C -1.628 173.394 174.900 0.203 0.000 1.231 155 G CA -0.647 44.473 45.100 0.034 0.000 0.968 155 G HN 0.973 nan 8.290 nan 0.000 0.482 156 Y N -1.045 119.389 120.300 0.224 0.000 2.519 156 Y HA 0.709 5.261 4.550 0.003 0.000 0.336 156 Y C -0.601 175.417 175.900 0.197 0.000 1.089 156 Y CA -1.666 56.557 58.100 0.205 0.000 1.025 156 Y CB 1.535 40.068 38.460 0.122 0.000 1.318 156 Y HN 0.685 nan 8.280 nan 0.000 0.452 157 K N 0.914 121.464 120.400 0.251 0.000 2.270 157 K HA 0.531 4.853 4.320 0.003 0.000 0.255 157 K C -0.659 176.020 176.600 0.132 0.000 0.936 157 K CA -0.779 55.532 56.287 0.040 0.000 0.809 157 K CB 1.828 34.145 32.500 -0.304 0.000 1.131 157 K HN 0.826 nan 8.250 nan 0.000 0.427 158 E N 1.240 121.518 120.200 0.129 0.000 2.328 158 E HA -0.295 4.057 4.350 0.003 0.000 0.233 158 E C 0.418 177.058 176.600 0.066 0.000 1.219 158 E CA 0.628 57.077 56.400 0.081 0.000 0.717 158 E CB -1.941 27.777 29.700 0.030 0.000 1.210 158 E HN 1.199 nan 8.360 nan 0.000 0.381 159 G N -0.583 108.261 108.800 0.073 0.000 2.143 159 G HA2 -0.329 3.633 3.960 0.003 0.000 0.248 159 G HA3 -0.329 3.633 3.960 0.003 0.000 0.248 159 G C 0.049 174.947 174.900 -0.003 0.000 0.991 159 G CA 0.351 45.438 45.100 -0.021 0.000 0.689 159 G HN 0.385 nan 8.290 nan 0.000 0.522 160 S N 0.663 116.395 115.700 0.054 0.000 2.519 160 S HA 0.564 5.036 4.470 0.003 0.000 0.309 160 S C -0.047 174.628 174.600 0.124 0.000 1.100 160 S CA -0.978 57.257 58.200 0.058 0.000 1.059 160 S CB 1.776 65.006 63.200 0.050 0.000 1.008 160 S HN 0.289 nan 8.310 nan 0.000 0.478 161 K N 2.858 123.318 120.400 0.101 0.000 2.412 161 K HA 0.362 4.684 4.320 0.003 0.000 0.284 161 K C 0.056 176.723 176.600 0.113 0.000 1.046 161 K CA -0.062 56.315 56.287 0.150 0.000 0.999 161 K CB 0.231 32.791 32.500 0.101 0.000 0.941 161 K HN 0.562 nan 8.250 nan 0.000 0.474 162 V N 0.533 120.526 119.914 0.132 0.000 3.147 162 V HA 0.520 4.642 4.120 0.003 0.000 0.306 162 V C -2.769 173.336 176.094 0.020 0.000 1.209 162 V CA -2.612 59.737 62.300 0.081 0.000 1.023 162 V CB 1.625 33.517 31.823 0.116 0.000 1.059 162 V HN 0.414 nan 8.190 nan 0.000 0.435 163 P HA 0.294 nan 4.420 nan 0.000 0.269 163 P C -0.506 176.626 177.300 -0.280 0.000 1.215 163 P CA -0.160 62.871 63.100 -0.114 0.000 0.780 163 P CB 0.188 31.838 31.700 -0.084 0.000 0.898 164 I N 2.827 123.145 120.570 -0.420 0.000 2.406 164 I HA 0.146 4.318 4.170 0.003 0.000 0.293 164 I C 0.544 176.332 176.117 -0.548 0.000 1.101 164 I CA 0.563 61.366 61.300 -0.829 0.000 1.334 164 I CB -1.150 36.507 38.000 -0.571 0.000 1.421 164 I HN 0.384 nan 8.210 nan 0.000 0.513 165 Q N 5.000 124.465 119.800 -0.558 0.000 2.347 165 Q HA 0.615 4.957 4.340 0.003 0.000 0.271 165 Q C -1.543 174.269 176.000 -0.315 0.000 1.064 165 Q CA -0.489 55.159 55.803 -0.258 0.000 0.800 165 Q CB 2.918 31.596 28.738 -0.100 0.000 1.304 165 Q HN 0.379 nan 8.270 nan 0.000 0.438 166 F N 1.091 121.070 119.950 0.048 0.000 2.540 166 F HA 0.473 5.001 4.527 0.002 0.000 0.317 166 F C -0.195 175.640 175.800 0.060 0.000 1.104 166 F CA -0.734 57.342 58.000 0.126 0.000 0.913 166 F CB 1.903 41.034 39.000 0.219 0.000 1.170 166 F HN 0.199 nan 8.300 nan 0.000 0.450 167 K N 3.207 123.736 120.400 0.214 0.000 2.621 167 K HA 0.375 4.697 4.320 0.003 0.000 0.233 167 K C -1.052 175.545 176.600 -0.004 0.000 0.972 167 K CA -0.593 55.735 56.287 0.068 0.000 0.988 167 K CB 0.309 32.834 32.500 0.042 0.000 1.187 167 K HN 0.539 nan 8.250 nan 0.000 0.471 168 N N 0.785 119.400 118.700 -0.143 0.000 2.483 168 N HA 0.095 4.837 4.740 0.003 0.000 0.269 168 N C -0.822 174.553 175.510 -0.224 0.000 1.209 168 N CA -0.177 52.707 53.050 -0.276 0.000 0.969 168 N CB 1.733 39.839 38.487 -0.636 0.000 1.173 168 N HN 0.366 nan 8.380 nan 0.000 0.475 169 S N 0.666 116.246 115.700 -0.199 0.000 2.449 169 S HA 0.457 4.928 4.470 0.003 0.000 0.310 169 S C -0.970 173.543 174.600 -0.145 0.000 1.096 169 S CA -0.748 57.370 58.200 -0.136 0.000 1.095 169 S CB 0.213 63.365 63.200 -0.080 0.000 1.007 169 S HN 0.388 nan 8.310 nan 0.000 0.474 170 L N 5.183 126.335 121.223 -0.118 0.000 2.255 170 L HA 0.579 4.921 4.340 0.003 0.000 0.289 170 L C -0.309 176.527 176.870 -0.057 0.000 1.046 170 L CA -0.072 54.716 54.840 -0.087 0.000 0.816 170 L CB 0.984 42.999 42.059 -0.073 0.000 1.197 170 L HN 0.578 nan 8.230 nan 0.000 0.427 171 D N 2.353 122.724 120.400 -0.048 0.000 2.294 171 D HA 0.709 5.351 4.640 0.003 0.000 0.250 171 D C -0.636 175.642 176.300 -0.037 0.000 1.058 171 D CA 0.139 54.117 54.000 -0.038 0.000 0.950 171 D CB 1.667 42.448 40.800 -0.031 0.000 1.158 171 D HN 0.682 nan 8.370 nan 0.000 0.453 172 S N 0.079 115.753 115.700 -0.044 0.000 2.776 172 S HA 0.709 5.181 4.470 0.003 0.000 0.292 172 S C -0.453 174.112 174.600 -0.059 0.000 1.187 172 S CA -0.774 57.390 58.200 -0.061 0.000 0.834 172 S CB 1.849 65.001 63.200 -0.081 0.000 1.199 172 S HN 0.447 nan 8.310 nan 0.000 0.514 173 T N 0.223 114.732 114.554 -0.075 0.000 2.669 173 T HA 0.844 5.195 4.350 0.003 0.000 0.283 173 T C -1.243 173.402 174.700 -0.091 0.000 1.019 173 T CA 0.049 62.109 62.100 -0.066 0.000 1.039 173 T CB 1.381 70.222 68.868 -0.044 0.000 1.374 173 T HN 1.323 nan 8.240 nan 0.000 0.523 174 T N 0.523 115.024 114.554 -0.088 0.000 2.907 174 T HA 0.737 5.088 4.350 0.003 0.000 0.292 174 T C -1.409 173.213 174.700 -0.130 0.000 1.043 174 T CA -0.814 61.217 62.100 -0.115 0.000 1.003 174 T CB 1.500 70.311 68.868 -0.095 0.000 1.084 174 T HN 0.511 nan 8.240 nan 0.000 0.483 175 L N 1.824 122.935 121.223 -0.186 0.000 2.343 175 L HA 0.684 5.026 4.340 0.003 0.000 0.278 175 L C -0.589 176.178 176.870 -0.172 0.000 0.996 175 L CA -0.050 54.667 54.840 -0.205 0.000 0.831 175 L CB 1.793 43.621 42.059 -0.385 0.000 1.232 175 L HN 0.927 nan 8.230 nan 0.000 0.413 176 T N 4.632 119.120 114.554 -0.110 0.000 2.771 176 T HA 0.637 4.989 4.350 0.003 0.000 0.281 176 T C -0.628 174.036 174.700 -0.060 0.000 0.982 176 T CA -0.373 61.670 62.100 -0.095 0.000 0.978 176 T CB 1.412 70.241 68.868 -0.064 0.000 0.930 176 T HN 0.359 nan 8.240 nan 0.000 0.447 177 V N 4.531 124.393 119.914 -0.086 0.000 2.448 177 V HA 0.492 4.614 4.120 0.003 0.000 0.295 177 V C -0.086 175.985 176.094 -0.038 0.000 1.025 177 V CA -0.855 61.434 62.300 -0.019 0.000 0.859 177 V CB 1.546 33.351 31.823 -0.031 0.000 0.988 177 V HN 0.737 nan 8.190 nan 0.000 0.431 178 K N 2.965 123.388 120.400 0.038 0.000 2.316 178 K HA 0.682 5.004 4.320 0.003 0.000 0.251 178 K C -0.904 175.746 176.600 0.082 0.000 0.934 178 K CA -1.062 55.242 56.287 0.029 0.000 0.802 178 K CB 2.505 35.025 32.500 0.032 0.000 1.171 178 K HN 0.490 nan 8.250 nan 0.000 0.426 179 K N 2.377 122.809 120.400 0.053 0.000 2.274 179 K HA 0.248 4.570 4.320 0.003 0.000 0.262 179 K C -1.390 175.224 176.600 0.023 0.000 0.961 179 K CA -0.566 55.765 56.287 0.074 0.000 0.833 179 K CB 1.234 33.785 32.500 0.085 0.000 1.102 179 K HN 0.422 nan 8.250 nan 0.000 0.436 180 K N 3.805 124.205 120.400 -0.001 0.000 2.376 180 K HA 0.439 4.760 4.320 0.003 0.000 0.257 180 K C -1.442 175.130 176.600 -0.046 0.000 0.939 180 K CA -0.858 55.427 56.287 -0.005 0.000 0.809 180 K CB 1.538 34.048 32.500 0.017 0.000 1.121 180 K HN 0.403 nan 8.250 nan 0.000 0.425 181 V N 2.885 122.794 119.914 -0.008 0.000 2.435 181 V HA 0.393 4.514 4.120 0.003 0.000 0.290 181 V C -0.387 175.754 176.094 0.078 0.000 1.030 181 V CA -0.491 61.831 62.300 0.037 0.000 0.881 181 V CB 1.589 33.478 31.823 0.110 0.000 0.983 181 V HN 0.830 nan 8.190 nan 0.000 0.445 182 S N 2.047 117.806 115.700 0.098 0.000 2.634 182 S HA 0.945 5.417 4.470 0.003 0.000 0.296 182 S C 0.050 174.705 174.600 0.093 0.000 1.104 182 S CA 0.012 58.262 58.200 0.084 0.000 0.920 182 S CB 1.889 65.127 63.200 0.064 0.000 1.111 182 S HN 1.669 nan 8.310 nan 0.000 0.493 183 G N 0.754 109.600 108.800 0.078 0.000 2.719 183 G HA2 -0.151 3.810 3.960 0.003 0.000 0.686 183 G HA3 -0.151 3.810 3.960 0.003 0.000 0.686 183 G C 0.460 175.425 174.900 0.107 0.000 1.201 183 G CA -0.101 45.046 45.100 0.078 0.000 0.768 183 G HN 1.074 nan 8.290 nan 0.000 0.629 184 T N -1.303 113.348 114.554 0.161 0.000 3.007 184 T HA 0.188 4.540 4.350 0.003 0.000 0.270 184 T C 2.197 177.114 174.700 0.362 0.000 1.107 184 T CA 1.824 64.067 62.100 0.240 0.000 1.118 184 T CB 0.180 69.188 68.868 0.234 0.000 0.889 184 T HN 1.820 nan 8.240 nan 0.000 0.506 185 G N 0.732 109.632 108.800 0.167 0.000 3.088 185 G HA2 0.439 4.400 3.960 0.003 0.000 0.217 185 G HA3 0.439 4.400 3.960 0.003 0.000 0.217 185 G C 0.696 175.523 174.900 -0.122 0.000 1.159 185 G CA -0.166 44.826 45.100 -0.180 0.000 0.760 185 G HN 0.724 nan 8.290 nan 0.000 0.550 186 G N 0.397 109.204 108.800 0.012 0.000 2.378 186 G HA2 0.350 4.312 3.960 0.003 0.000 0.255 186 G HA3 0.350 4.312 3.960 0.003 0.000 0.255 186 G C -0.925 174.095 174.900 0.200 0.000 1.270 186 G CA -0.262 44.934 45.100 0.160 0.000 0.876 186 G HN 0.042 nan 8.290 nan 0.000 0.521 187 D N 1.618 122.199 120.400 0.302 0.000 2.365 187 D HA 0.198 4.839 4.640 0.003 0.000 0.237 187 D C 1.422 177.832 176.300 0.182 0.000 1.190 187 D CA -0.618 53.497 54.000 0.191 0.000 0.867 187 D CB 0.911 41.797 40.800 0.144 0.000 1.050 187 D HN 0.169 nan 8.370 nan 0.000 0.491 188 R N 1.160 121.742 120.500 0.136 0.000 2.316 188 R HA -0.007 4.335 4.340 0.003 0.000 0.202 188 R C 1.694 178.051 176.300 0.095 0.000 1.029 188 R CA 0.716 56.887 56.100 0.119 0.000 1.018 188 R CB -0.045 30.310 30.300 0.091 0.000 0.888 188 R HN 0.374 nan 8.270 nan 0.000 0.471 189 S N -1.398 114.344 115.700 0.070 0.000 2.539 189 S HA 0.142 4.614 4.470 0.003 0.000 0.221 189 S C 0.622 175.223 174.600 0.001 0.000 0.987 189 S CA -0.548 57.676 58.200 0.039 0.000 0.929 189 S CB 0.239 63.455 63.200 0.027 0.000 0.832 189 S HN 0.073 nan 8.310 nan 0.000 0.492 190 K N 2.105 122.486 120.400 -0.032 0.000 2.350 190 K HA 0.080 4.401 4.320 0.003 0.000 0.279 190 K C -1.118 175.354 176.600 -0.213 0.000 1.027 190 K CA -0.233 55.928 56.287 -0.210 0.000 0.969 190 K CB 0.302 32.534 32.500 -0.447 0.000 0.954 190 K HN 0.134 nan 8.250 nan 0.000 0.474 191 D N 4.443 124.699 120.400 -0.239 0.000 2.325 191 D HA 0.108 4.750 4.640 0.003 0.000 0.251 191 D C -0.671 175.421 176.300 -0.347 0.000 1.196 191 D CA 0.102 54.019 54.000 -0.140 0.000 0.866 191 D CB 0.369 41.136 40.800 -0.055 0.000 1.101 191 D HN 0.307 nan 8.370 nan 0.000 0.476 192 F N 2.012 121.833 119.950 -0.215 0.000 2.404 192 F HA 0.200 4.729 4.527 0.003 0.000 0.339 192 F C 1.206 176.827 175.800 -0.298 0.000 1.105 192 F CA -0.942 56.815 58.000 -0.404 0.000 1.087 192 F CB 0.891 39.559 39.000 -0.553 0.000 1.143 192 F HN 0.050 nan 8.300 nan 0.000 0.491 193 N N 2.971 121.605 118.700 -0.111 0.000 2.529 193 N HA 0.412 5.154 4.740 0.003 0.000 0.278 193 N C -1.118 174.020 175.510 -0.619 0.000 1.146 193 N CA -0.021 52.893 53.050 -0.227 0.000 0.980 193 N CB 0.782 39.190 38.487 -0.133 0.000 1.124 193 N HN 0.353 nan 8.380 nan 0.000 0.458 194 F N -0.897 118.730 119.950 -0.538 0.000 2.599 194 F HA 0.604 5.133 4.527 0.003 0.000 0.311 194 F C 0.765 176.195 175.800 -0.618 0.000 1.076 194 F CA -0.937 56.576 58.000 -0.811 0.000 0.937 194 F CB 2.210 40.157 39.000 -1.754 0.000 1.282 194 F HN 0.358 nan 8.300 nan 0.000 0.460 195 G N 1.390 110.127 108.800 -0.106 0.000 2.566 195 G HA2 0.636 4.598 3.960 0.003 0.000 0.311 195 G HA3 0.636 4.598 3.960 0.003 0.000 0.311 195 G C -2.452 172.605 174.900 0.261 0.000 1.322 195 G CA -0.689 44.431 45.100 0.034 0.000 0.969 195 G HN 0.599 nan 8.290 nan 0.000 0.490 196 L N 1.213 122.663 121.223 0.378 0.000 2.356 196 L HA 0.824 5.166 4.340 0.003 0.000 0.277 196 L C -0.479 176.527 176.870 0.227 0.000 0.996 196 L CA -0.265 54.793 54.840 0.363 0.000 0.822 196 L CB 2.393 44.692 42.059 0.401 0.000 1.256 196 L HN 0.401 nan 8.230 nan 0.000 0.413 197 T N 6.236 120.903 114.554 0.188 0.000 2.815 197 T HA 0.568 4.919 4.350 0.003 0.000 0.289 197 T C -0.406 174.388 174.700 0.156 0.000 1.000 197 T CA -0.320 61.862 62.100 0.138 0.000 0.958 197 T CB 0.857 69.790 68.868 0.108 0.000 0.944 197 T HN 0.483 nan 8.240 nan 0.000 0.442 198 L N 2.915 124.205 121.223 0.111 0.000 2.307 198 L HA 0.602 4.943 4.340 0.003 0.000 0.282 198 L C 0.078 177.006 176.870 0.098 0.000 1.051 198 L CA -1.067 53.841 54.840 0.113 0.000 0.804 198 L CB 0.763 42.845 42.059 0.038 0.000 1.197 198 L HN 0.308 nan 8.230 nan 0.000 0.431 199 K N 2.146 122.612 120.400 0.110 0.000 2.159 199 K HA 0.607 4.928 4.320 0.003 0.000 0.266 199 K C -0.177 176.482 176.600 0.098 0.000 0.975 199 K CA -0.314 56.027 56.287 0.091 0.000 0.865 199 K CB 1.791 34.340 32.500 0.082 0.000 1.087 199 K HN 0.633 nan 8.250 nan 0.000 0.446 200 A N 2.763 125.633 122.820 0.085 0.000 2.466 200 A HA 0.311 4.632 4.320 0.003 0.000 0.238 200 A C -0.042 177.596 177.584 0.089 0.000 1.074 200 A CA -0.079 52.015 52.037 0.094 0.000 0.774 200 A CB -0.260 18.779 19.000 0.065 0.000 1.015 200 A HN 0.935 nan 8.150 nan 0.000 0.498 201 N N -1.181 117.582 118.700 0.105 0.000 3.278 201 N HA 0.249 4.990 4.740 0.003 0.000 0.307 201 N C 0.432 175.908 175.510 -0.057 0.000 1.551 201 N CA -0.137 52.939 53.050 0.042 0.000 0.794 201 N CB 0.273 38.825 38.487 0.109 0.000 1.770 201 N HN 0.603 nan 8.380 nan 0.000 0.612 202 Q N -1.241 118.423 119.800 -0.226 0.000 2.170 202 Q HA -0.165 4.176 4.340 0.003 0.000 0.203 202 Q C 0.441 176.194 176.000 -0.411 0.000 0.976 202 Q CA 1.572 57.158 55.803 -0.363 0.000 0.858 202 Q CB -0.618 27.804 28.738 -0.527 0.000 0.907 202 Q HN 0.675 nan 8.270 nan 0.000 0.433 203 Y N -0.621 119.561 120.300 -0.197 0.000 2.420 203 Y HA 0.089 4.640 4.550 0.003 0.000 0.292 203 Y C -0.009 175.382 175.900 -0.848 0.000 1.119 203 Y CA 0.191 57.974 58.100 -0.529 0.000 1.229 203 Y CB 0.330 38.418 38.460 -0.620 0.000 1.026 203 Y HN 0.061 nan 8.280 nan 0.000 0.554 204 Y N 0.153 120.531 120.300 0.130 0.000 2.315 204 Y HA 0.371 4.923 4.550 0.003 0.000 0.324 204 Y C -0.170 175.758 175.900 0.047 0.000 1.062 204 Y CA -1.938 56.212 58.100 0.085 0.000 1.159 204 Y CB 0.998 39.511 38.460 0.089 0.000 1.145 204 Y HN -0.346 nan 8.280 nan 0.000 0.442 205 K N 1.384 121.867 120.400 0.138 0.000 2.090 205 K HA 0.703 5.025 4.320 0.003 0.000 0.250 205 K C 0.262 176.912 176.600 0.083 0.000 1.004 205 K CA -0.650 55.684 56.287 0.078 0.000 0.919 205 K CB 1.147 33.672 32.500 0.041 0.000 1.045 205 K HN 0.764 nan 8.250 nan 0.000 0.471 206 A N 0.609 123.464 122.820 0.058 0.000 2.561 206 A HA 0.125 4.447 4.320 0.003 0.000 0.234 206 A C 0.790 178.404 177.584 0.050 0.000 1.055 206 A CA 0.997 53.065 52.037 0.052 0.000 0.756 206 A CB -0.191 18.832 19.000 0.040 0.000 0.986 206 A HN 0.734 nan 8.150 nan 0.000 0.505 207 S N -0.675 115.053 115.700 0.047 0.000 2.427 207 S HA -0.124 4.347 4.470 0.003 0.000 0.253 207 S C 0.441 175.066 174.600 0.042 0.000 1.246 207 S CA 1.244 59.469 58.200 0.042 0.000 1.421 207 S CB -1.288 61.934 63.200 0.038 0.000 1.769 207 S HN 0.922 nan 8.310 nan 0.000 0.620 208 E N 2.141 122.373 120.200 0.053 0.000 2.481 208 E HA 0.080 4.432 4.350 0.003 0.000 0.263 208 E C 0.305 176.919 176.600 0.024 0.000 0.992 208 E CA 0.589 57.022 56.400 0.054 0.000 0.938 208 E CB 0.293 30.050 29.700 0.096 0.000 0.933 208 E HN 0.243 nan 8.360 nan 0.000 0.453 209 K N 1.394 121.799 120.400 0.009 0.000 2.130 209 K HA 0.385 4.706 4.320 0.003 0.000 0.268 209 K C -0.039 176.528 176.600 -0.055 0.000 0.983 209 K CA -0.747 55.527 56.287 -0.022 0.000 0.893 209 K CB 1.616 34.107 32.500 -0.015 0.000 1.066 209 K HN 0.361 nan 8.250 nan 0.000 0.450 210 V N -0.656 119.198 119.914 -0.099 0.000 2.864 210 V HA 0.572 4.694 4.120 0.003 0.000 0.314 210 V C -0.121 175.876 176.094 -0.162 0.000 1.073 210 V CA -1.221 60.997 62.300 -0.138 0.000 0.956 210 V CB 1.711 33.427 31.823 -0.178 0.000 1.023 210 V HN 0.663 nan 8.190 nan 0.000 0.435 211 M N 4.090 123.600 119.600 -0.150 0.000 2.216 211 M HA 0.584 5.065 4.480 0.003 0.000 0.356 211 M C -0.740 175.444 176.300 -0.194 0.000 1.205 211 M CA 0.039 55.253 55.300 -0.143 0.000 1.122 211 M CB 1.253 33.791 32.600 -0.103 0.000 1.571 211 M HN 0.570 nan 8.290 nan 0.000 0.464 212 I N 2.249 122.696 120.570 -0.206 0.000 2.498 212 I HA 0.331 4.503 4.170 0.003 0.000 0.290 212 I C -0.566 175.464 176.117 -0.145 0.000 1.032 212 I CA -0.576 60.580 61.300 -0.241 0.000 1.073 212 I CB 2.053 39.807 38.000 -0.409 0.000 1.251 212 I HN 0.676 nan 8.210 nan 0.000 0.426 213 E N 5.688 125.808 120.200 -0.134 0.000 2.158 213 E HA 0.337 4.688 4.350 0.003 0.000 0.271 213 E C -0.946 175.603 176.600 -0.084 0.000 0.911 213 E CA -0.860 55.489 56.400 -0.085 0.000 0.767 213 E CB 2.670 32.326 29.700 -0.074 0.000 1.120 213 E HN 0.333 nan 8.360 nan 0.000 0.405 214 K N 2.231 122.604 120.400 -0.044 0.000 2.235 214 K HA 0.323 4.644 4.320 0.003 0.000 0.266 214 K C -1.083 175.510 176.600 -0.012 0.000 0.980 214 K CA -0.291 55.980 56.287 -0.028 0.000 0.849 214 K CB 1.235 33.746 32.500 0.018 0.000 1.098 214 K HN 0.319 nan 8.250 nan 0.000 0.445 215 T N 2.906 117.451 114.554 -0.014 0.000 2.797 215 T HA 0.302 4.654 4.350 0.003 0.000 0.279 215 T C -0.528 174.179 174.700 0.012 0.000 0.991 215 T CA -0.693 61.405 62.100 -0.004 0.000 0.979 215 T CB 1.392 70.252 68.868 -0.013 0.000 0.943 215 T HN 0.742 nan 8.240 nan 0.000 0.444 216 T N 0.363 114.928 114.554 0.018 0.000 2.932 216 T HA 0.578 4.929 4.350 0.003 0.000 0.289 216 T C -0.319 174.394 174.700 0.022 0.000 1.039 216 T CA -1.274 60.843 62.100 0.027 0.000 1.024 216 T CB 1.032 69.919 68.868 0.032 0.000 1.090 216 T HN 0.414 nan 8.240 nan 0.000 0.496 217 K N 1.234 121.649 120.400 0.026 0.000 2.436 217 K HA 0.508 4.829 4.320 0.003 0.000 0.275 217 K C 0.957 177.569 176.600 0.020 0.000 0.999 217 K CA 0.305 56.606 56.287 0.022 0.000 0.980 217 K CB 0.072 32.589 32.500 0.027 0.000 0.919 217 K HN 1.162 nan 8.250 nan 0.000 0.484 218 G N 1.123 109.933 108.800 0.016 0.000 2.384 218 G HA2 -0.172 3.789 3.960 0.003 0.000 0.204 218 G HA3 -0.172 3.789 3.960 0.003 0.000 0.204 218 G C 0.598 175.505 174.900 0.011 0.000 1.237 218 G CA -0.397 44.712 45.100 0.014 0.000 1.060 218 G HN 0.637 nan 8.290 nan 0.000 0.514 219 G N -0.214 108.592 108.800 0.011 0.000 2.551 219 G HA2 0.287 4.248 3.960 0.003 0.000 0.216 219 G HA3 0.287 4.248 3.960 0.003 0.000 0.216 219 G C 0.757 175.661 174.900 0.008 0.000 1.137 219 G CA 1.294 46.399 45.100 0.008 0.000 0.798 219 G HN 0.706 nan 8.290 nan 0.000 0.536 220 Q N 0.740 120.546 119.800 0.009 0.000 2.364 220 Q HA 0.427 4.768 4.340 0.003 0.000 0.267 220 Q C 0.380 176.383 176.000 0.006 0.000 0.999 220 Q CA -0.122 55.686 55.803 0.009 0.000 0.886 220 Q CB 0.966 29.711 28.738 0.012 0.000 1.243 220 Q HN 0.200 nan 8.270 nan 0.000 0.415 221 A N 4.174 126.996 122.820 0.004 0.000 2.366 221 A HA 0.441 4.762 4.320 0.003 0.000 0.249 221 A C -1.917 175.667 177.584 0.001 0.000 1.084 221 A CA -1.057 50.981 52.037 0.001 0.000 0.794 221 A CB -0.592 18.407 19.000 -0.000 0.000 1.034 221 A HN 0.479 nan 8.150 nan 0.000 0.491 222 P HA 0.264 nan 4.420 nan 0.000 0.269 222 P C -0.865 176.433 177.300 -0.004 0.000 1.209 222 P CA -0.115 62.981 63.100 -0.007 0.000 0.776 222 P CB 0.499 32.189 31.700 -0.018 0.000 0.876 223 V N 4.226 124.141 119.914 0.001 0.000 2.407 223 V HA 0.147 4.269 4.120 0.003 0.000 0.278 223 V C 0.305 176.401 176.094 0.003 0.000 1.037 223 V CA -0.433 61.872 62.300 0.009 0.000 0.900 223 V CB 1.091 32.928 31.823 0.024 0.000 0.983 223 V HN 0.450 nan 8.190 nan 0.000 0.459 224 Q N 3.585 123.386 119.800 0.001 0.000 2.256 224 Q HA 0.541 4.882 4.340 0.003 0.000 0.254 224 Q C 0.098 176.105 176.000 0.012 0.000 0.916 224 Q CA -0.212 55.586 55.803 -0.008 0.000 0.932 224 Q CB 1.897 30.626 28.738 -0.015 0.000 1.207 224 Q HN 0.964 nan 8.270 nan 0.000 0.426 225 T N -0.971 113.587 114.554 0.007 0.000 2.831 225 T HA 0.700 5.051 4.350 0.003 0.000 0.287 225 T C -0.445 174.236 174.700 -0.031 0.000 1.070 225 T CA -0.967 61.158 62.100 0.042 0.000 1.010 225 T CB 1.905 70.872 68.868 0.165 0.000 1.264 225 T HN 0.410 nan 8.240 nan 0.000 0.532 226 E N -0.578 119.615 120.200 -0.011 0.000 2.288 226 E HA 0.655 5.007 4.350 0.003 0.000 0.268 226 E C -1.104 175.431 176.600 -0.108 0.000 0.885 226 E CA -1.305 55.046 56.400 -0.083 0.000 0.767 226 E CB 2.371 32.051 29.700 -0.032 0.000 1.220 226 E HN 0.911 nan 8.360 nan 0.000 0.427 227 A N 1.427 124.107 122.820 -0.233 0.000 2.340 227 A HA 0.658 4.979 4.320 0.003 0.000 0.331 227 A C -0.615 176.929 177.584 -0.067 0.000 1.140 227 A CA -0.644 51.280 52.037 -0.188 0.000 0.801 227 A CB 1.513 20.250 19.000 -0.439 0.000 1.234 227 A HN 0.446 nan 8.150 nan 0.000 0.469 228 S N 1.180 116.887 115.700 0.011 0.000 2.462 228 S HA 0.455 4.927 4.470 0.003 0.000 0.294 228 S C 0.111 174.725 174.600 0.024 0.000 1.144 228 S CA -0.339 57.874 58.200 0.021 0.000 1.088 228 S CB 0.578 63.806 63.200 0.046 0.000 1.009 228 S HN 0.538 nan 8.310 nan 0.000 0.484 229 I N 2.981 123.565 120.570 0.022 0.000 2.683 229 I HA -0.033 4.139 4.170 0.003 0.000 0.286 229 I C 0.519 176.666 176.117 0.050 0.000 1.175 229 I CA 0.681 62.004 61.300 0.038 0.000 1.429 229 I CB 0.078 38.110 38.000 0.054 0.000 1.371 229 I HN 0.693 nan 8.210 nan 0.000 0.569 230 D N 2.635 123.069 120.400 0.056 0.000 3.006 230 D HA -0.209 4.433 4.640 0.003 0.000 0.205 230 D C 0.051 176.382 176.300 0.052 0.000 1.075 230 D CA 1.139 55.171 54.000 0.054 0.000 1.000 230 D CB -0.660 40.170 40.800 0.049 0.000 1.097 230 D HN 0.697 nan 8.370 nan 0.000 0.426 231 Q N 0.443 120.276 119.800 0.056 0.000 2.327 231 Q HA 0.451 4.793 4.340 0.003 0.000 0.270 231 Q C -0.754 175.282 176.000 0.061 0.000 1.022 231 Q CA -0.991 54.847 55.803 0.058 0.000 0.773 231 Q CB 1.251 30.029 28.738 0.065 0.000 1.251 231 Q HN 0.189 nan 8.270 nan 0.000 0.457 232 L N 4.820 126.058 121.223 0.024 0.000 2.601 232 L HA 0.017 4.359 4.340 0.003 0.000 0.277 232 L C -1.465 175.357 176.870 -0.081 0.000 1.219 232 L CA 0.930 55.743 54.840 -0.045 0.000 0.915 232 L CB -0.017 41.958 42.059 -0.140 0.000 1.160 232 L HN 0.622 nan 8.230 nan 0.000 0.494 233 Y N 5.673 125.895 120.300 -0.131 0.000 2.342 233 Y HA 0.404 4.955 4.550 0.003 0.000 0.338 233 Y C -0.271 175.621 175.900 -0.014 0.000 0.965 233 Y CA -0.548 57.523 58.100 -0.048 0.000 1.159 233 Y CB 0.341 38.826 38.460 0.041 0.000 1.157 233 Y HN 0.623 nan 8.280 nan 0.000 0.486 234 H N 7.721 126.593 119.070 -0.329 0.000 2.502 234 H HA 0.360 4.918 4.556 0.003 0.000 0.327 234 H C -0.842 174.293 175.328 -0.323 0.000 1.099 234 H CA 0.106 56.005 56.048 -0.247 0.000 1.323 234 H CB 0.953 30.616 29.762 -0.164 0.000 1.450 234 H HN 0.720 nan 8.280 nan 0.000 0.502 235 F N -0.917 118.966 119.950 -0.111 0.000 2.741 235 F HA 0.529 5.057 4.527 0.003 0.000 0.313 235 F C -0.976 174.918 175.800 0.157 0.000 1.153 235 F CA -1.107 56.868 58.000 -0.041 0.000 0.931 235 F CB 1.434 40.426 39.000 -0.013 0.000 1.335 235 F HN 0.409 nan 8.300 nan 0.000 0.460 236 T N 0.203 114.931 114.554 0.290 0.000 2.900 236 T HA 0.844 5.195 4.350 0.003 0.000 0.295 236 T C -1.399 173.516 174.700 0.359 0.000 1.044 236 T CA -0.783 61.473 62.100 0.261 0.000 0.995 236 T CB 1.875 70.821 68.868 0.129 0.000 1.072 236 T HN 0.890 nan 8.240 nan 0.000 0.473 237 L N 1.503 122.976 121.223 0.416 0.000 2.431 237 L HA 0.581 4.922 4.340 0.003 0.000 0.266 237 L C -0.120 176.941 176.870 0.318 0.000 0.978 237 L CA -1.112 53.919 54.840 0.318 0.000 0.822 237 L CB 2.584 44.789 42.059 0.244 0.000 1.310 237 L HN 0.653 nan 8.230 nan 0.000 0.409 238 K N 0.238 120.764 120.400 0.210 0.000 2.148 238 K HA 0.260 4.582 4.320 0.003 0.000 0.239 238 K C -0.716 175.975 176.600 0.153 0.000 1.018 238 K CA -0.931 55.479 56.287 0.205 0.000 0.923 238 K CB 0.763 33.338 32.500 0.125 0.000 1.117 238 K HN 0.509 nan 8.250 nan 0.000 0.477 239 D N -0.235 120.245 120.400 0.134 0.000 2.629 239 D HA -0.021 4.621 4.640 0.003 0.000 0.228 239 D C 0.892 177.230 176.300 0.063 0.000 1.127 239 D CA 2.122 56.167 54.000 0.074 0.000 0.855 239 D CB 0.150 40.998 40.800 0.081 0.000 1.180 239 D HN 0.660 nan 8.370 nan 0.000 0.484 240 G N 2.486 111.313 108.800 0.045 0.000 2.168 240 G HA2 -0.293 3.669 3.960 0.003 0.000 0.263 240 G HA3 -0.293 3.669 3.960 0.003 0.000 0.263 240 G C 0.198 175.119 174.900 0.035 0.000 0.977 240 G CA 0.549 45.671 45.100 0.037 0.000 0.659 240 G HN 0.610 nan 8.290 nan 0.000 0.533 241 E N -0.077 120.150 120.200 0.045 0.000 2.232 241 E HA 0.707 5.058 4.350 0.003 0.000 0.265 241 E C 0.157 176.769 176.600 0.020 0.000 1.001 241 E CA -0.068 56.356 56.400 0.040 0.000 0.870 241 E CB 1.719 31.460 29.700 0.067 0.000 1.175 241 E HN 0.598 nan 8.360 nan 0.000 0.407 242 S N 0.095 115.794 115.700 -0.001 0.000 2.570 242 S HA 0.638 5.110 4.470 0.003 0.000 0.270 242 S C -0.713 173.840 174.600 -0.078 0.000 1.149 242 S CA -1.000 57.175 58.200 -0.041 0.000 0.837 242 S CB 0.704 63.879 63.200 -0.042 0.000 1.124 242 S HN 0.555 nan 8.310 nan 0.000 0.465 243 I N -1.271 119.200 120.570 -0.166 0.000 2.750 243 I HA 0.805 4.976 4.170 0.003 0.000 0.308 243 I C -0.714 175.268 176.117 -0.224 0.000 1.016 243 I CA -0.856 60.299 61.300 -0.242 0.000 1.098 243 I CB 1.879 39.590 38.000 -0.482 0.000 1.279 243 I HN 0.790 nan 8.210 nan 0.000 0.454 244 K N 3.823 124.095 120.400 -0.213 0.000 2.601 244 K HA 0.433 4.754 4.320 0.003 0.000 0.249 244 K C -1.753 174.716 176.600 -0.218 0.000 0.966 244 K CA -0.635 55.538 56.287 -0.189 0.000 0.827 244 K CB 2.263 34.684 32.500 -0.131 0.000 1.178 244 K HN 0.647 nan 8.250 nan 0.000 0.437 245 V N 4.386 124.150 119.914 -0.251 0.000 2.397 245 V HA -0.002 4.120 4.120 0.003 0.000 0.262 245 V C 1.561 177.538 176.094 -0.194 0.000 1.047 245 V CA 0.331 62.477 62.300 -0.256 0.000 1.003 245 V CB 0.418 32.061 31.823 -0.301 0.000 1.037 245 V HN 0.964 nan 8.190 nan 0.000 0.480 246 T N 0.343 114.799 114.554 -0.164 0.000 3.067 246 T HA -0.021 4.331 4.350 0.003 0.000 0.257 246 T C 0.856 175.486 174.700 -0.116 0.000 1.105 246 T CA 0.622 62.647 62.100 -0.125 0.000 1.104 246 T CB -0.201 68.606 68.868 -0.101 0.000 0.925 246 T HN 0.671 nan 8.240 nan 0.000 0.498 247 N N 0.784 119.404 118.700 -0.134 0.000 2.571 247 N HA 0.204 4.945 4.740 0.003 0.000 0.298 247 N C -0.637 174.775 175.510 -0.164 0.000 1.671 247 N CA -0.679 52.295 53.050 -0.127 0.000 0.900 247 N CB -0.294 38.130 38.487 -0.105 0.000 1.365 247 N HN 0.273 nan 8.380 nan 0.000 0.493 248 L N 1.643 122.759 121.223 -0.178 0.000 2.477 248 L HA 0.389 4.730 4.340 0.003 0.000 0.272 248 L C -2.414 174.332 176.870 -0.207 0.000 1.157 248 L CA -1.085 53.632 54.840 -0.206 0.000 0.889 248 L CB 0.133 42.065 42.059 -0.212 0.000 1.158 248 L HN 0.122 nan 8.230 nan 0.000 0.473 249 P HA 0.106 nan 4.420 nan 0.000 0.272 249 P C -0.803 176.399 177.300 -0.162 0.000 1.230 249 P CA -0.404 62.490 63.100 -0.343 0.000 0.788 249 P CB 0.563 31.701 31.700 -0.937 0.000 0.949 250 V N 1.557 121.428 119.914 -0.072 0.000 2.740 250 V HA 0.327 4.449 4.120 0.003 0.000 0.303 250 V C 1.628 177.755 176.094 0.055 0.000 1.054 250 V CA 1.547 63.846 62.300 -0.001 0.000 1.106 250 V CB -0.329 31.494 31.823 -0.000 0.000 0.957 250 V HN 1.021 nan 8.190 nan 0.000 0.486 251 G N 3.237 112.082 108.800 0.076 0.000 2.141 251 G HA2 -0.182 3.780 3.960 0.003 0.000 0.242 251 G HA3 -0.182 3.780 3.960 0.003 0.000 0.242 251 G C -0.123 174.876 174.900 0.166 0.000 0.982 251 G CA -0.008 45.165 45.100 0.121 0.000 0.662 251 G HN 0.761 nan 8.290 nan 0.000 0.527 252 V N 1.504 121.504 119.914 0.143 0.000 2.394 252 V HA 0.447 4.568 4.120 0.003 0.000 0.282 252 V C 0.033 176.240 176.094 0.189 0.000 1.031 252 V CA -0.903 61.493 62.300 0.159 0.000 0.881 252 V CB 1.600 33.478 31.823 0.092 0.000 0.982 252 V HN 0.255 nan 8.190 nan 0.000 0.451 253 D N 3.957 124.442 120.400 0.143 0.000 2.341 253 D HA 0.478 5.119 4.640 0.003 0.000 0.245 253 D C -0.539 175.866 176.300 0.174 0.000 1.106 253 D CA 0.508 54.557 54.000 0.081 0.000 0.905 253 D CB 0.969 41.792 40.800 0.038 0.000 1.202 253 D HN 0.605 nan 8.370 nan 0.000 0.426 254 Y N -2.154 118.171 120.300 0.041 0.000 2.656 254 Y HA 0.648 5.200 4.550 0.003 0.000 0.334 254 Y C -1.777 174.163 175.900 0.066 0.000 1.179 254 Y CA -1.224 56.906 58.100 0.049 0.000 1.050 254 Y CB 0.815 39.297 38.460 0.038 0.000 1.308 254 Y HN 0.100 nan 8.280 nan 0.000 0.456 255 V N 2.227 122.296 119.914 0.258 0.000 2.709 255 V HA 0.675 4.797 4.120 0.003 0.000 0.308 255 V C -0.992 175.301 176.094 0.332 0.000 1.062 255 V CA -0.900 61.525 62.300 0.209 0.000 0.901 255 V CB 1.714 33.615 31.823 0.131 0.000 1.003 255 V HN 0.758 nan 8.190 nan 0.000 0.425 256 V N 3.216 123.357 119.914 0.378 0.000 2.448 256 V HA 0.798 4.919 4.120 0.003 0.000 0.295 256 V C 0.116 176.480 176.094 0.449 0.000 1.025 256 V CA -0.334 62.228 62.300 0.438 0.000 0.859 256 V CB 1.912 34.067 31.823 0.552 0.000 0.988 256 V HN 1.063 nan 8.190 nan 0.000 0.431 257 T N 0.639 115.382 114.554 0.315 0.000 2.886 257 T HA 0.628 4.979 4.350 0.003 0.000 0.292 257 T C -0.816 173.878 174.700 -0.009 0.000 1.012 257 T CA -0.694 61.539 62.100 0.222 0.000 0.982 257 T CB 2.129 71.075 68.868 0.130 0.000 1.018 257 T HN 0.736 nan 8.240 nan 0.000 0.451 258 E N 1.803 121.885 120.200 -0.196 0.000 2.277 258 E HA 0.303 4.655 4.350 0.003 0.000 0.274 258 E C -0.541 175.878 176.600 -0.301 0.000 1.022 258 E CA -0.708 55.329 56.400 -0.606 0.000 0.853 258 E CB 0.793 30.002 29.700 -0.818 0.000 1.086 258 E HN 0.644 nan 8.360 nan 0.000 0.397 259 D N 1.684 121.874 120.400 -0.350 0.000 2.370 259 D HA -0.053 4.588 4.640 0.003 0.000 0.235 259 D C -0.526 175.532 176.300 -0.403 0.000 1.228 259 D CA 0.510 54.285 54.000 -0.375 0.000 0.884 259 D CB 0.443 40.910 40.800 -0.554 0.000 1.201 259 D HN 0.323 nan 8.370 nan 0.000 0.456 260 D N 0.204 120.352 120.400 -0.421 0.000 2.295 260 D HA 0.048 4.690 4.640 0.003 0.000 0.248 260 D C -0.533 175.496 176.300 -0.451 0.000 1.154 260 D CA -0.145 53.693 54.000 -0.270 0.000 0.857 260 D CB 0.236 40.944 40.800 -0.154 0.000 1.117 260 D HN 0.278 nan 8.370 nan 0.000 0.468 261 Y N 2.385 122.702 120.300 0.028 0.000 2.660 261 Y HA 0.208 4.760 4.550 0.003 0.000 0.254 261 Y C 1.883 177.863 175.900 0.134 0.000 1.176 261 Y CA -0.431 57.709 58.100 0.067 0.000 1.195 261 Y CB 0.592 39.098 38.460 0.077 0.000 1.190 261 Y HN 0.297 nan 8.280 nan 0.000 0.535 262 K N 0.172 120.673 120.400 0.169 0.000 2.057 262 K HA -0.166 4.156 4.320 0.003 0.000 0.207 262 K C 2.120 178.776 176.600 0.093 0.000 1.049 262 K CA 1.790 58.154 56.287 0.129 0.000 0.931 262 K CB -0.170 32.373 32.500 0.073 0.000 0.714 262 K HN 0.357 nan 8.250 nan 0.000 0.440 263 S N 1.111 116.848 115.700 0.062 0.000 2.440 263 S HA -0.143 4.329 4.470 0.003 0.000 0.238 263 S C 1.372 176.011 174.600 0.065 0.000 1.010 263 S CA 1.089 59.314 58.200 0.041 0.000 0.972 263 S CB -0.188 63.018 63.200 0.011 0.000 0.774 263 S HN 0.325 nan 8.310 nan 0.000 0.501 264 E N 0.844 121.130 120.200 0.142 0.000 2.444 264 E HA 0.158 4.509 4.350 0.003 0.000 0.191 264 E C -0.312 176.350 176.600 0.103 0.000 1.041 264 E CA -0.286 56.217 56.400 0.171 0.000 0.883 264 E CB 0.113 29.992 29.700 0.298 0.000 1.024 264 E HN 0.252 nan 8.360 nan 0.000 0.470 265 K N -0.817 119.615 120.400 0.053 0.000 3.291 265 K HA -0.199 4.123 4.320 0.003 0.000 0.290 265 K C -1.115 175.379 176.600 -0.177 0.000 1.235 265 K CA 0.779 57.019 56.287 -0.078 0.000 0.848 265 K CB -2.503 29.893 32.500 -0.173 0.000 1.295 265 K HN 0.246 nan 8.250 nan 0.000 0.497 266 Y N 1.148 121.494 120.300 0.078 0.000 2.361 266 Y HA 0.284 4.836 4.550 0.003 0.000 0.332 266 Y C 1.361 177.320 175.900 0.099 0.000 1.101 266 Y CA -0.213 57.950 58.100 0.105 0.000 1.137 266 Y CB 1.425 40.001 38.460 0.194 0.000 1.207 266 Y HN 0.111 nan 8.280 nan 0.000 0.463 267 T N -0.836 113.849 114.554 0.219 0.000 2.867 267 T HA 0.607 4.959 4.350 0.003 0.000 0.282 267 T C -0.328 174.479 174.700 0.178 0.000 1.000 267 T CA -0.812 61.386 62.100 0.162 0.000 1.042 267 T CB 1.249 70.175 68.868 0.095 0.000 0.973 267 T HN 0.529 nan 8.240 nan 0.000 0.465 268 T N 3.602 118.249 114.554 0.156 0.000 2.792 268 T HA 0.570 4.922 4.350 0.003 0.000 0.280 268 T C -0.655 174.111 174.700 0.110 0.000 0.990 268 T CA -0.754 61.438 62.100 0.154 0.000 0.960 268 T CB 0.814 69.805 68.868 0.205 0.000 0.939 268 T HN 0.722 nan 8.240 nan 0.000 0.439 269 N N 0.799 119.545 118.700 0.077 0.000 2.240 269 N HA 0.653 5.395 4.740 0.003 0.000 0.302 269 N C -1.341 174.125 175.510 -0.074 0.000 1.106 269 N CA -0.668 52.390 53.050 0.013 0.000 0.778 269 N CB 1.989 40.481 38.487 0.008 0.000 1.431 269 N HN 0.287 nan 8.380 nan 0.000 0.479 270 V N 0.619 120.434 119.914 -0.165 0.000 2.417 270 V HA 0.375 4.496 4.120 0.003 0.000 0.291 270 V C -0.204 175.750 176.094 -0.233 0.000 1.024 270 V CA -0.701 61.369 62.300 -0.382 0.000 0.861 270 V CB 1.391 32.925 31.823 -0.481 0.000 0.985 270 V HN 0.644 nan 8.190 nan 0.000 0.436 271 E N 3.616 123.685 120.200 -0.218 0.000 2.151 271 E HA 0.556 4.907 4.350 0.003 0.000 0.275 271 E C -1.571 174.963 176.600 -0.111 0.000 0.936 271 E CA -0.503 55.825 56.400 -0.121 0.000 0.777 271 E CB 1.948 31.605 29.700 -0.072 0.000 1.108 271 E HN 0.503 nan 8.360 nan 0.000 0.401 272 V N 3.977 123.848 119.914 -0.072 0.000 2.313 272 V HA 0.244 4.365 4.120 0.003 0.000 0.278 272 V C -0.229 175.857 176.094 -0.014 0.000 1.017 272 V CA -0.506 61.773 62.300 -0.035 0.000 0.823 272 V CB 1.185 32.990 31.823 -0.030 0.000 1.010 272 V HN 0.569 nan 8.190 nan 0.000 0.443 273 S N 7.585 123.284 115.700 -0.001 0.000 2.539 273 S HA 0.514 4.986 4.470 0.003 0.000 0.235 273 S C -2.617 171.990 174.600 0.011 0.000 1.326 273 S CA -1.272 56.929 58.200 0.001 0.000 1.183 273 S CB 1.190 64.386 63.200 -0.005 0.000 1.073 273 S HN 0.539 nan 8.310 nan 0.000 0.480 274 P HA 0.148 nan 4.420 nan 0.000 0.279 274 P C 0.656 177.961 177.300 0.009 0.000 1.239 274 P CA -0.232 62.879 63.100 0.019 0.000 0.789 274 P CB 0.882 32.596 31.700 0.022 0.000 0.933 275 Q N 2.119 121.923 119.800 0.007 0.000 2.082 275 Q HA -0.215 4.127 4.340 0.003 0.000 0.211 275 Q C 0.190 176.191 176.000 0.002 0.000 1.002 275 Q CA 1.880 57.684 55.803 0.002 0.000 0.868 275 Q CB -0.064 28.674 28.738 -0.001 0.000 0.931 275 Q HN 0.441 nan 8.270 nan 0.000 0.414 276 D N -0.338 120.064 120.400 0.004 0.000 2.643 276 D HA 0.244 4.886 4.640 0.003 0.000 0.244 276 D C -0.190 176.112 176.300 0.004 0.000 1.257 276 D CA 0.297 54.300 54.000 0.003 0.000 0.831 276 D CB 0.784 41.586 40.800 0.004 0.000 1.043 276 D HN 0.300 nan 8.370 nan 0.000 0.488 277 G N -0.368 108.434 108.800 0.004 0.000 3.105 277 G HA2 0.551 4.513 3.960 0.003 0.000 0.277 277 G HA3 0.551 4.513 3.960 0.003 0.000 0.277 277 G C -0.895 174.006 174.900 0.002 0.000 1.375 277 G CA -0.711 44.391 45.100 0.004 0.000 0.962 277 G HN 0.092 nan 8.290 nan 0.000 0.541 278 A N 0.007 122.828 122.820 0.001 0.000 2.444 278 A HA 0.467 4.789 4.320 0.003 0.000 0.287 278 A C 0.545 178.126 177.584 -0.004 0.000 1.195 278 A CA -0.164 51.872 52.037 -0.002 0.000 0.858 278 A CB -0.086 18.912 19.000 -0.003 0.000 1.117 278 A HN 1.729 nan 8.150 nan 0.000 0.521 279 V N 3.266 123.177 119.914 -0.005 0.000 2.585 279 V HA 0.345 4.467 4.120 0.003 0.000 0.296 279 V C 0.177 176.263 176.094 -0.013 0.000 1.035 279 V CA 0.199 62.493 62.300 -0.009 0.000 1.084 279 V CB 0.654 32.472 31.823 -0.009 0.000 0.953 279 V HN 0.832 nan 8.190 nan 0.000 0.483 280 K N 5.340 125.728 120.400 -0.019 0.000 2.292 280 K HA 0.500 4.822 4.320 0.003 0.000 0.257 280 K C -0.698 175.882 176.600 -0.035 0.000 0.940 280 K CA -0.655 55.618 56.287 -0.024 0.000 0.811 280 K CB 1.117 33.602 32.500 -0.025 0.000 1.120 280 K HN 0.860 nan 8.250 nan 0.000 0.428 281 N N 3.856 122.537 118.700 -0.031 0.000 2.372 281 N HA 0.457 5.198 4.740 0.003 0.000 0.291 281 N C -1.124 174.365 175.510 -0.035 0.000 1.024 281 N CA -0.358 52.669 53.050 -0.037 0.000 0.873 281 N CB 1.451 39.923 38.487 -0.025 0.000 1.206 281 N HN 0.473 nan 8.380 nan 0.000 0.486 282 I N 1.593 122.134 120.570 -0.049 0.000 2.497 282 I HA 0.270 4.442 4.170 0.003 0.000 0.284 282 I C 0.040 176.142 176.117 -0.025 0.000 1.060 282 I CA -0.827 60.451 61.300 -0.036 0.000 1.071 282 I CB 1.775 39.748 38.000 -0.046 0.000 1.216 282 I HN 0.418 nan 8.210 nan 0.000 0.442 283 A N 4.913 127.730 122.820 -0.004 0.000 2.488 283 A HA 0.698 5.020 4.320 0.003 0.000 0.249 283 A C 0.690 178.291 177.584 0.027 0.000 1.083 283 A CA 0.965 53.011 52.037 0.014 0.000 0.768 283 A CB -0.074 18.936 19.000 0.017 0.000 1.017 283 A HN 1.157 nan 8.150 nan 0.000 0.496 284 G N 1.304 110.133 108.800 0.049 0.000 2.362 284 G HA2 -0.106 3.856 3.960 0.003 0.000 0.517 284 G HA3 -0.106 3.856 3.960 0.003 0.000 0.517 284 G C -0.033 174.941 174.900 0.124 0.000 1.256 284 G CA -0.101 45.044 45.100 0.074 0.000 1.027 284 G HN 1.447 nan 8.290 nan 0.000 0.491 285 N N -1.075 117.719 118.700 0.156 0.000 2.204 285 N HA 0.379 5.120 4.740 0.003 0.000 0.219 285 N C 0.255 175.991 175.510 0.376 0.000 1.151 285 N CA 0.388 53.600 53.050 0.271 0.000 0.867 285 N CB 1.254 39.840 38.487 0.165 0.000 1.043 285 N HN 0.648 nan 8.380 nan 0.000 0.516 286 S N 0.904 116.760 115.700 0.260 0.000 2.541 286 S HA 0.307 4.779 4.470 0.003 0.000 0.280 286 S C -0.198 174.495 174.600 0.155 0.000 1.112 286 S CA -0.483 57.869 58.200 0.252 0.000 0.925 286 S CB 1.574 64.867 63.200 0.155 0.000 1.067 286 S HN 0.311 nan 8.310 nan 0.000 0.479 287 T N 1.742 116.405 114.554 0.182 0.000 2.860 287 T HA 0.422 4.774 4.350 0.003 0.000 0.299 287 T C 0.310 175.039 174.700 0.048 0.000 1.045 287 T CA -0.422 61.725 62.100 0.080 0.000 1.071 287 T CB 0.202 69.134 68.868 0.108 0.000 0.985 287 T HN 0.694 nan 8.240 nan 0.000 0.537 288 E N 0.323 120.523 120.200 0.000 0.000 2.405 288 E HA 0.127 4.478 4.350 0.003 0.000 0.253 288 E C 0.103 176.670 176.600 -0.055 0.000 1.257 288 E CA -0.647 55.743 56.400 -0.017 0.000 0.960 288 E CB 0.344 30.027 29.700 -0.028 0.000 1.077 288 E HN 0.714 nan 8.360 nan 0.000 0.512 289 Q N 1.386 121.148 119.800 -0.062 0.000 2.263 289 Q HA -0.045 4.297 4.340 0.003 0.000 0.270 289 Q C -0.816 175.064 176.000 -0.201 0.000 1.104 289 Q CA 0.279 56.014 55.803 -0.113 0.000 0.909 289 Q CB 0.402 29.103 28.738 -0.061 0.000 1.214 289 Q HN 0.197 nan 8.270 nan 0.000 0.400 290 E N 2.551 122.498 120.200 -0.422 0.000 2.248 290 E HA 0.340 4.692 4.350 0.003 0.000 0.272 290 E C -0.896 175.423 176.600 -0.469 0.000 1.008 290 E CA -0.387 55.704 56.400 -0.514 0.000 0.856 290 E CB 1.943 31.127 29.700 -0.859 0.000 1.120 290 E HN 0.513 nan 8.360 nan 0.000 0.397 291 T N 1.211 115.639 114.554 -0.211 0.000 2.786 291 T HA 0.233 4.584 4.350 0.003 0.000 0.283 291 T C -0.021 174.714 174.700 0.058 0.000 0.992 291 T CA -0.699 61.373 62.100 -0.046 0.000 0.954 291 T CB 0.819 69.684 68.868 -0.005 0.000 0.934 291 T HN 0.444 nan 8.240 nan 0.000 0.440 292 S N 2.955 118.763 115.700 0.180 0.000 2.549 292 S HA 0.481 4.952 4.470 0.003 0.000 0.283 292 S C 0.657 175.313 174.600 0.094 0.000 1.320 292 S CA -0.612 57.708 58.200 0.200 0.000 1.058 292 S CB 0.452 63.761 63.200 0.182 0.000 0.882 292 S HN 0.827 nan 8.310 nan 0.000 0.498 293 T N -1.181 113.415 114.554 0.070 0.000 2.768 293 T HA 0.426 4.778 4.350 0.003 0.000 0.268 293 T C 0.512 175.225 174.700 0.022 0.000 0.969 293 T CA -0.150 61.974 62.100 0.039 0.000 1.008 293 T CB 0.650 69.538 68.868 0.033 0.000 1.371 293 T HN 0.615 nan 8.240 nan 0.000 0.587 294 D N -0.611 119.797 120.400 0.012 0.000 2.363 294 D HA 0.003 4.644 4.640 0.003 0.000 0.220 294 D C 0.113 176.412 176.300 -0.001 0.000 0.994 294 D CA 0.290 54.291 54.000 0.001 0.000 0.890 294 D CB -0.070 40.731 40.800 0.000 0.000 0.906 294 D HN 0.240 nan 8.370 nan 0.000 0.530 295 K N 1.648 122.052 120.400 0.007 0.000 2.172 295 K HA 0.164 4.486 4.320 0.003 0.000 0.276 295 K C -0.210 176.392 176.600 0.002 0.000 1.013 295 K CA -0.654 55.636 56.287 0.004 0.000 0.913 295 K CB 1.067 33.573 32.500 0.010 0.000 1.055 295 K HN 0.009 nan 8.250 nan 0.000 0.461 296 D N 2.183 122.578 120.400 -0.008 0.000 2.493 296 D HA -0.033 4.609 4.640 0.003 0.000 0.240 296 D C 0.131 176.428 176.300 -0.004 0.000 1.142 296 D CA 0.279 54.269 54.000 -0.017 0.000 0.872 296 D CB 0.501 41.287 40.800 -0.024 0.000 1.173 296 D HN 0.212 nan 8.370 nan 0.000 0.467 297 M N 1.821 121.418 119.600 -0.005 0.000 2.268 297 M HA 0.284 4.765 4.480 0.003 0.000 0.344 297 M C -0.985 175.318 176.300 0.005 0.000 1.106 297 M CA -0.179 55.135 55.300 0.022 0.000 1.010 297 M CB 1.686 34.331 32.600 0.077 0.000 1.649 297 M HN 0.039 nan 8.290 nan 0.000 0.443 298 T N 6.709 121.270 114.554 0.013 0.000 2.809 298 T HA 0.669 5.020 4.350 0.003 0.000 0.284 298 T C -0.610 174.100 174.700 0.017 0.000 0.992 298 T CA -0.371 61.733 62.100 0.006 0.000 0.957 298 T CB 0.489 69.355 68.868 -0.003 0.000 0.942 298 T HN 0.611 nan 8.240 nan 0.000 0.439 299 I N 3.096 123.686 120.570 0.033 0.000 2.418 299 I HA 0.351 4.522 4.170 0.003 0.000 0.287 299 I C -0.099 176.044 176.117 0.043 0.000 1.008 299 I CA -0.722 60.594 61.300 0.027 0.000 1.104 299 I CB 1.895 39.951 38.000 0.094 0.000 1.264 299 I HN 0.493 nan 8.210 nan 0.000 0.438 300 T N 5.962 120.497 114.554 -0.031 0.000 2.770 300 T HA 0.486 4.838 4.350 0.003 0.000 0.283 300 T C -0.487 174.185 174.700 -0.047 0.000 0.988 300 T CA -0.335 61.778 62.100 0.022 0.000 0.957 300 T CB 0.584 69.455 68.868 0.005 0.000 0.930 300 T HN 0.095 nan 8.240 nan 0.000 0.443 301 F N 2.392 122.375 119.950 0.056 0.000 2.404 301 F HA 0.348 4.877 4.527 0.003 0.000 0.358 301 F C 1.138 176.933 175.800 -0.009 0.000 1.120 301 F CA -0.581 57.467 58.000 0.079 0.000 1.144 301 F CB 1.011 40.152 39.000 0.236 0.000 1.133 301 F HN 0.366 nan 8.300 nan 0.000 0.495 302 T N 4.507 119.120 114.554 0.098 0.000 2.749 302 T HA 0.302 4.653 4.350 0.003 0.000 0.287 302 T C -0.271 174.444 174.700 0.026 0.000 0.970 302 T CA -0.843 61.277 62.100 0.034 0.000 0.980 302 T CB 0.279 69.163 68.868 0.025 0.000 0.924 302 T HN 0.375 nan 8.240 nan 0.000 0.456 303 N N 3.375 122.041 118.700 -0.057 0.000 2.417 303 N HA 0.319 5.061 4.740 0.003 0.000 0.274 303 N C -0.610 175.021 175.510 0.202 0.000 0.987 303 N CA -0.597 52.458 53.050 0.009 0.000 0.912 303 N CB 2.436 40.713 38.487 -0.350 0.000 1.177 303 N HN 0.485 nan 8.380 nan 0.000 0.490 304 K N 1.741 122.299 120.400 0.264 0.000 2.324 304 K HA 0.361 4.682 4.320 0.003 0.000 0.253 304 K C -1.186 175.457 176.600 0.070 0.000 0.932 304 K CA -0.630 55.758 56.287 0.167 0.000 0.799 304 K CB 1.756 34.310 32.500 0.090 0.000 1.154 304 K HN 0.422 nan 8.250 nan 0.000 0.425 305 K N 3.568 123.918 120.400 -0.082 0.000 2.507 305 K HA 0.382 4.703 4.320 0.003 0.000 0.251 305 K C -1.240 175.233 176.600 -0.212 0.000 0.943 305 K CA -0.768 55.317 56.287 -0.338 0.000 0.794 305 K CB 1.637 33.618 32.500 -0.865 0.000 1.188 305 K HN 0.438 nan 8.250 nan 0.000 0.428 306 V N -0.214 119.580 119.914 -0.199 0.000 3.158 306 V HA 0.671 4.792 4.120 0.003 0.000 0.311 306 V C -0.496 175.472 176.094 -0.209 0.000 1.181 306 V CA -1.047 61.195 62.300 -0.097 0.000 1.054 306 V CB 0.999 32.844 31.823 0.037 0.000 1.085 306 V HN 0.587 nan 8.190 nan 0.000 0.446 307 F N 0.000 119.928 119.950 -0.037 0.000 2.286 307 F HA 0.000 4.529 4.527 0.003 0.000 0.279 307 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 307 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574