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 1o95_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 1 S CB 0.000 nan 63.200 nan 0.000 0.593 2 K N 0.854 121.250 120.400 -0.006 0.000 2.259 2 K HA 0.814 5.148 4.320 0.023 0.000 0.249 2 K C -1.503 175.084 176.600 -0.021 0.000 0.942 2 K CA -0.360 55.922 56.287 -0.007 0.000 0.816 2 K CB 2.002 34.511 32.500 0.015 0.000 1.155 2 K HN 0.524 nan 8.250 nan 0.000 0.428 3 I N 3.256 123.807 120.570 -0.031 0.000 2.474 3 I HA 0.283 4.467 4.170 0.023 0.000 0.294 3 I C -1.036 175.040 176.117 -0.069 0.000 1.005 3 I CA -1.221 60.051 61.300 -0.045 0.000 1.113 3 I CB 1.537 39.517 38.000 -0.034 0.000 1.289 3 I HN 0.298 nan 8.210 nan 0.000 0.436 4 L N 7.941 129.118 121.223 -0.077 0.000 2.295 4 L HA 0.631 4.985 4.340 0.023 0.000 0.285 4 L C -0.669 176.163 176.870 -0.062 0.000 1.035 4 L CA -0.262 54.525 54.840 -0.088 0.000 0.806 4 L CB 1.562 43.574 42.059 -0.080 0.000 1.214 4 L HN 0.309 nan 8.230 nan 0.000 0.426 5 V N 5.768 125.649 119.914 -0.056 0.000 2.680 5 V HA 0.545 4.679 4.120 0.023 0.000 0.309 5 V C -0.496 175.600 176.094 0.002 0.000 1.052 5 V CA -0.701 61.582 62.300 -0.028 0.000 0.908 5 V CB 2.016 33.820 31.823 -0.032 0.000 1.001 5 V HN 0.506 nan 8.190 nan 0.000 0.431 6 I N 3.210 123.808 120.570 0.046 0.000 2.382 6 I HA 0.635 4.819 4.170 0.023 0.000 0.286 6 I C 0.534 176.713 176.117 0.103 0.000 1.002 6 I CA -0.276 61.082 61.300 0.096 0.000 1.135 6 I CB 1.391 39.506 38.000 0.192 0.000 1.288 6 I HN 0.797 nan 8.210 nan 0.000 0.448 7 A N 6.225 129.097 122.820 0.086 0.000 2.257 7 A HA 0.617 4.950 4.320 0.023 0.000 0.289 7 A C -0.076 177.571 177.584 0.104 0.000 1.095 7 A CA -0.382 51.695 52.037 0.066 0.000 0.836 7 A CB 0.994 20.007 19.000 0.022 0.000 1.111 7 A HN 0.742 nan 8.150 nan 0.000 0.497 8 E N -0.420 119.802 120.200 0.036 0.000 2.272 8 E HA 0.530 4.894 4.350 0.023 0.000 0.269 8 E C -1.428 175.137 176.600 -0.057 0.000 0.877 8 E CA -0.554 55.843 56.400 -0.005 0.000 0.755 8 E CB 1.316 30.989 29.700 -0.046 0.000 1.192 8 E HN 0.930 nan 8.360 nan 0.000 0.422 9 H N 1.794 120.770 119.070 -0.158 0.000 2.907 9 H HA 0.762 5.332 4.556 0.024 0.000 0.361 9 H C -0.865 174.434 175.328 -0.048 0.000 1.194 9 H CA -1.163 54.759 56.048 -0.210 0.000 1.152 9 H CB 1.680 31.078 29.762 -0.607 0.000 1.867 9 H HN 0.447 nan 8.280 nan 0.000 0.561 10 R N 0.408 120.961 120.500 0.088 0.000 2.604 10 R HA 0.313 4.667 4.340 0.023 0.000 0.261 10 R C -1.068 175.247 176.300 0.025 0.000 1.080 10 R CA -0.956 55.165 56.100 0.035 0.000 0.917 10 R CB 1.176 31.456 30.300 -0.033 0.000 1.252 10 R HN 0.950 nan 8.270 nan 0.000 0.456 11 R N 4.029 124.489 120.500 -0.065 0.000 2.711 11 R HA -0.332 4.022 4.340 0.023 0.000 0.253 11 R C -0.241 176.102 176.300 0.072 0.000 0.879 11 R CA 0.831 56.891 56.100 -0.066 0.000 0.686 11 R CB -1.432 28.733 30.300 -0.225 0.000 1.618 11 R HN 0.925 nan 8.270 nan 0.000 0.525 12 N N -0.738 118.069 118.700 0.179 0.000 2.809 12 N HA -0.190 4.563 4.740 0.023 0.000 0.244 12 N C -0.727 174.979 175.510 0.326 0.000 1.018 12 N CA 2.154 55.322 53.050 0.196 0.000 0.917 12 N CB -0.279 38.236 38.487 0.046 0.000 1.130 12 N HN 0.605 nan 8.380 nan 0.000 0.591 13 D N 0.674 121.278 120.400 0.339 0.000 2.375 13 D HA 0.275 4.928 4.640 0.023 0.000 0.247 13 D C 0.237 176.694 176.300 0.262 0.000 1.061 13 D CA -0.582 53.604 54.000 0.310 0.000 0.834 13 D CB 1.889 42.773 40.800 0.140 0.000 1.247 13 D HN -0.000 nan 8.370 nan 0.000 0.489 14 L N 2.263 123.642 121.223 0.261 0.000 2.453 14 L HA 0.125 4.478 4.340 0.023 0.000 0.272 14 L C 0.217 177.105 176.870 0.030 0.000 1.182 14 L CA 0.302 55.150 54.840 0.013 0.000 0.858 14 L CB 0.233 42.335 42.059 0.071 0.000 1.120 14 L HN 0.203 nan 8.230 nan 0.000 0.474 15 R N 5.883 126.379 120.500 -0.006 0.000 2.349 15 R HA 0.260 4.614 4.340 0.023 0.000 0.299 15 R C -1.650 174.658 176.300 0.013 0.000 1.027 15 R CA -1.519 54.584 56.100 0.006 0.000 0.958 15 R CB 0.636 30.930 30.300 -0.010 0.000 1.047 15 R HN 0.523 nan 8.270 nan 0.000 0.468 16 P HA -0.293 nan 4.420 nan 0.000 0.219 16 P C 1.297 178.615 177.300 0.030 0.000 1.161 16 P CA 1.147 64.264 63.100 0.027 0.000 0.909 16 P CB 0.159 31.875 31.700 0.027 0.000 0.793 17 V N -0.853 119.077 119.914 0.028 0.000 3.099 17 V HA -0.224 3.910 4.120 0.023 0.000 0.269 17 V C 1.779 177.890 176.094 0.029 0.000 1.150 17 V CA 2.268 64.590 62.300 0.035 0.000 1.165 17 V CB -1.059 30.784 31.823 0.033 0.000 0.756 17 V HN 0.143 nan 8.190 nan 0.000 0.527 18 S N -0.163 115.550 115.700 0.021 0.000 2.406 18 S HA 0.054 4.538 4.470 0.023 0.000 0.224 18 S C 1.675 176.288 174.600 0.021 0.000 1.030 18 S CA 1.225 59.435 58.200 0.017 0.000 0.958 18 S CB -0.112 63.093 63.200 0.007 0.000 0.811 18 S HN 0.597 nan 8.310 nan 0.000 0.489 19 L N 1.586 122.826 121.223 0.028 0.000 2.056 19 L HA -0.087 4.266 4.340 0.023 0.000 0.207 19 L C 2.435 179.330 176.870 0.041 0.000 1.078 19 L CA 1.184 56.043 54.840 0.033 0.000 0.749 19 L CB -0.841 41.240 42.059 0.036 0.000 0.901 19 L HN 0.305 nan 8.230 nan 0.000 0.433 20 E N 0.456 120.690 120.200 0.056 0.000 2.136 20 E HA -0.270 4.094 4.350 0.023 0.000 0.202 20 E C 2.265 178.902 176.600 0.063 0.000 1.019 20 E CA 1.338 57.793 56.400 0.092 0.000 0.819 20 E CB -0.205 29.566 29.700 0.118 0.000 0.739 20 E HN 0.446 nan 8.360 nan 0.000 0.458 21 L N 0.118 121.348 121.223 0.010 0.000 2.095 21 L HA -0.103 4.251 4.340 0.023 0.000 0.204 21 L C 2.477 179.318 176.870 -0.048 0.000 1.080 21 L CA 0.966 55.773 54.840 -0.054 0.000 0.759 21 L CB -0.493 41.542 42.059 -0.041 0.000 0.914 21 L HN 0.180 nan 8.230 nan 0.000 0.439 22 I N 0.146 120.709 120.570 -0.011 0.000 2.226 22 I HA -0.182 4.002 4.170 0.023 0.000 0.245 22 I C 2.706 178.826 176.117 0.004 0.000 1.100 22 I CA 1.399 62.695 61.300 -0.007 0.000 1.374 22 I CB -0.862 37.142 38.000 0.006 0.000 1.057 22 I HN 0.211 nan 8.210 nan 0.000 0.413 23 G N 0.653 109.471 108.800 0.030 0.000 2.514 23 G HA2 -0.320 3.654 3.960 0.023 0.000 0.217 23 G HA3 -0.320 3.654 3.960 0.023 0.000 0.217 23 G C 1.826 176.764 174.900 0.063 0.000 1.198 23 G CA 1.183 46.320 45.100 0.062 0.000 0.780 23 G HN 0.508 nan 8.290 nan 0.000 0.565 24 A N 1.416 124.246 122.820 0.016 0.000 1.837 24 A HA 0.092 4.426 4.320 0.023 0.000 0.216 24 A C 2.926 180.447 177.584 -0.106 0.000 1.210 24 A CA 3.264 55.207 52.037 -0.155 0.000 0.632 24 A CB -1.366 17.241 19.000 -0.655 0.000 0.843 24 A HN 1.264 nan 8.150 nan 0.000 0.448 25 A N -0.296 122.455 122.820 -0.115 0.000 1.985 25 A HA -0.355 3.979 4.320 0.023 0.000 0.223 25 A C 1.884 179.460 177.584 -0.014 0.000 1.189 25 A CA 2.711 54.708 52.037 -0.066 0.000 0.658 25 A CB -1.051 17.914 19.000 -0.058 0.000 0.820 25 A HN 0.719 nan 8.150 nan 0.000 0.464 26 N N -0.974 117.728 118.700 0.003 0.000 2.124 26 N HA 0.120 4.873 4.740 0.023 0.000 0.189 26 N C 1.956 177.489 175.510 0.038 0.000 1.050 26 N CA 1.414 54.475 53.050 0.019 0.000 0.848 26 N CB -0.761 37.740 38.487 0.022 0.000 1.027 26 N HN 0.414 nan 8.380 nan 0.000 0.435 27 G N 1.021 109.856 108.800 0.058 0.000 3.062 27 G HA2 -0.323 3.651 3.960 0.023 0.000 0.235 27 G HA3 -0.323 3.651 3.960 0.023 0.000 0.235 27 G C 1.189 176.148 174.900 0.097 0.000 1.083 27 G CA 1.887 47.041 45.100 0.090 0.000 0.728 27 G HN 0.340 nan 8.290 nan 0.000 0.669 28 L N 0.381 121.656 121.223 0.087 0.000 2.640 28 L HA 0.559 4.913 4.340 0.023 0.000 0.230 28 L C 1.743 178.710 176.870 0.162 0.000 1.123 28 L CA 1.116 56.040 54.840 0.140 0.000 0.900 28 L CB -0.367 41.744 42.059 0.087 0.000 1.146 28 L HN 0.294 nan 8.230 nan 0.000 0.484 29 K N 0.621 121.065 120.400 0.073 0.000 2.448 29 K HA 0.494 4.828 4.320 0.023 0.000 0.278 29 K C 0.584 177.168 176.600 -0.027 0.000 1.009 29 K CA 0.373 56.672 56.287 0.020 0.000 0.995 29 K CB -0.476 32.026 32.500 0.003 0.000 0.917 29 K HN 0.371 nan 8.250 nan 0.000 0.481 30 K N 0.657 120.981 120.400 -0.127 0.000 2.994 30 K HA 0.579 4.913 4.320 0.023 0.000 0.231 30 K C 0.509 177.042 176.600 -0.112 0.000 1.174 30 K CA 0.650 56.828 56.287 -0.183 0.000 1.221 30 K CB -1.268 30.979 32.500 -0.422 0.000 1.166 30 K HN 2.332 nan 8.250 nan 0.000 0.453 31 S N -1.838 113.824 115.700 -0.063 0.000 2.899 31 S HA 0.391 4.875 4.470 0.023 0.000 0.249 31 S C 0.836 175.417 174.600 -0.033 0.000 0.652 31 S CA -0.205 57.968 58.200 -0.045 0.000 1.024 31 S CB -0.784 nan 63.200 nan 0.000 1.275 31 S HN 1.014 nan 8.310 nan 0.000 0.563 32 G N -0.123 108.665 108.800 -0.021 0.000 2.920 32 G HA2 0.416 4.389 3.960 0.023 0.000 0.208 32 G HA3 0.416 4.389 3.960 0.023 0.000 0.208 32 G C 1.001 175.895 174.900 -0.011 0.000 1.159 32 G CA 2.046 47.138 45.100 -0.012 0.000 0.784 32 G HN 1.591 nan 8.290 nan 0.000 0.535 33 E N 0.873 121.064 120.200 -0.016 0.000 2.170 33 E HA 0.036 4.400 4.350 0.023 0.000 0.191 33 E C 0.824 177.416 176.600 -0.014 0.000 0.981 33 E CA 0.312 56.704 56.400 -0.013 0.000 0.830 33 E CB -0.427 nan 29.700 nan 0.000 0.775 33 E HN 0.345 nan 8.360 nan 0.000 0.470 34 D N 1.387 121.773 120.400 -0.022 0.000 2.586 34 D HA 0.332 4.986 4.640 0.023 0.000 0.234 34 D C 0.132 176.424 176.300 -0.013 0.000 1.132 34 D CA 0.953 54.940 54.000 -0.023 0.000 0.860 34 D CB 0.820 41.597 40.800 -0.037 0.000 1.159 34 D HN 0.499 nan 8.370 nan 0.000 0.490 35 K N 1.407 121.803 120.400 -0.007 0.000 2.156 35 K HA 0.457 4.791 4.320 0.023 0.000 0.271 35 K C -0.260 176.332 176.600 -0.014 0.000 0.995 35 K CA -0.780 55.505 56.287 -0.005 0.000 0.890 35 K CB 1.200 33.704 32.500 0.007 0.000 1.073 35 K HN 0.324 nan 8.250 nan 0.000 0.454 36 V N 3.184 123.088 119.914 -0.017 0.000 2.385 36 V HA 0.292 4.426 4.120 0.023 0.000 0.269 36 V C 0.211 176.277 176.094 -0.047 0.000 1.043 36 V CA -0.662 61.620 62.300 -0.030 0.000 0.906 36 V CB 1.061 32.872 31.823 -0.021 0.000 0.995 36 V HN 0.684 nan 8.190 nan 0.000 0.467 37 V N 7.653 127.515 119.914 -0.086 0.000 2.481 37 V HA 0.672 4.806 4.120 0.023 0.000 0.286 37 V C -0.290 175.735 176.094 -0.115 0.000 1.042 37 V CA 0.028 62.250 62.300 -0.130 0.000 0.928 37 V CB 1.883 33.543 31.823 -0.272 0.000 0.986 37 V HN 0.549 nan 8.190 nan 0.000 0.462 38 V N 5.732 125.597 119.914 -0.081 0.000 2.667 38 V HA 0.909 5.043 4.120 0.023 0.000 0.308 38 V C 0.297 176.359 176.094 -0.052 0.000 1.048 38 V CA -0.025 62.243 62.300 -0.054 0.000 0.928 38 V CB 1.631 33.441 31.823 -0.022 0.000 1.004 38 V HN 1.281 nan 8.190 nan 0.000 0.444 39 A N 3.452 126.249 122.820 -0.038 0.000 2.359 39 A HA 0.817 5.150 4.320 0.023 0.000 0.303 39 A C -1.215 176.367 177.584 -0.003 0.000 1.066 39 A CA -0.552 51.466 52.037 -0.032 0.000 0.730 39 A CB 1.834 20.799 19.000 -0.058 0.000 1.211 39 A HN 0.721 nan 8.150 nan 0.000 0.439 40 V N 4.110 124.031 119.914 0.012 0.000 2.555 40 V HA 0.650 4.784 4.120 0.023 0.000 0.302 40 V C -0.831 175.289 176.094 0.043 0.000 1.038 40 V CA -0.602 61.728 62.300 0.050 0.000 0.887 40 V CB 1.548 33.395 31.823 0.041 0.000 0.991 40 V HN 0.739 nan 8.190 nan 0.000 0.434 41 I N 5.292 125.916 120.570 0.090 0.000 2.465 41 I HA 0.871 5.055 4.170 0.023 0.000 0.291 41 I C 0.246 176.543 176.117 0.300 0.000 1.014 41 I CA -0.301 61.007 61.300 0.014 0.000 1.093 41 I CB 1.990 39.713 38.000 -0.460 0.000 1.267 41 I HN 0.810 nan 8.210 nan 0.000 0.431 42 G N 2.304 111.232 108.800 0.213 0.000 2.378 42 G HA2 0.115 4.088 3.960 0.023 0.000 0.302 42 G HA3 0.115 4.088 3.960 0.023 0.000 0.302 42 G C 0.121 175.116 174.900 0.159 0.000 1.669 42 G CA -0.108 45.160 45.100 0.280 0.000 0.920 42 G HN 0.651 nan 8.290 nan 0.000 0.697 43 S N -0.421 115.357 115.700 0.130 0.000 2.584 43 S HA -0.061 4.423 4.470 0.023 0.000 0.240 43 S C 1.018 175.656 174.600 0.063 0.000 0.975 43 S CA 1.709 59.955 58.200 0.077 0.000 0.949 43 S CB -0.036 63.202 63.200 0.064 0.000 0.761 43 S HN 0.619 nan 8.310 nan 0.000 0.536 44 Q N -0.619 119.231 119.800 0.083 0.000 2.088 44 Q HA 0.522 4.876 4.340 0.023 0.000 0.270 44 Q C 1.056 177.067 176.000 0.018 0.000 0.854 44 Q CA 0.244 56.061 55.803 0.024 0.000 1.104 44 Q CB 0.762 29.494 28.738 -0.010 0.000 1.251 44 Q HN 0.496 nan 8.270 nan 0.000 0.436 45 A N 0.917 123.796 122.820 0.099 0.000 2.216 45 A HA -0.181 4.153 4.320 0.023 0.000 0.214 45 A C 1.343 179.023 177.584 0.161 0.000 1.160 45 A CA 1.622 53.776 52.037 0.194 0.000 0.725 45 A CB -0.193 18.902 19.000 0.159 0.000 0.784 45 A HN 0.490 nan 8.150 nan 0.000 0.472 46 D N -0.097 120.319 120.400 0.026 0.000 2.194 46 D HA 0.085 4.739 4.640 0.023 0.000 0.204 46 D C 1.653 177.890 176.300 -0.106 0.000 0.964 46 D CA 0.937 54.929 54.000 -0.013 0.000 0.846 46 D CB -0.719 40.072 40.800 -0.015 0.000 0.962 46 D HN 0.284 nan 8.370 nan 0.000 0.490 47 A N -0.095 122.570 122.820 -0.259 0.000 2.159 47 A HA -0.189 4.145 4.320 0.023 0.000 0.222 47 A C 1.741 179.015 177.584 -0.517 0.000 1.163 47 A CA 1.184 52.948 52.037 -0.454 0.000 0.664 47 A CB -1.253 17.346 19.000 -0.667 0.000 0.803 47 A HN 0.363 nan 8.150 nan 0.000 0.470 48 F N -1.052 118.852 119.950 -0.077 0.000 2.619 48 F HA -0.008 4.533 4.527 0.024 0.000 0.293 48 F C 2.144 177.923 175.800 -0.036 0.000 1.119 48 F CA 0.567 58.526 58.000 -0.069 0.000 1.445 48 F CB -0.155 38.779 39.000 -0.110 0.000 1.119 48 F HN 0.031 nan 8.300 nan 0.000 0.573 49 V N 0.746 120.723 119.914 0.105 0.000 2.233 49 V HA -0.317 3.817 4.120 0.023 0.000 0.252 49 V C -0.200 175.925 176.094 0.051 0.000 1.063 49 V CA 2.035 64.374 62.300 0.064 0.000 1.032 49 V CB -2.339 29.500 31.823 0.027 0.000 0.645 49 V HN 0.180 nan 8.190 nan 0.000 0.446 50 P HA -0.274 nan 4.420 nan 0.000 0.216 50 P C 1.667 178.996 177.300 0.048 0.000 1.167 50 P CA 2.727 65.842 63.100 0.025 0.000 0.933 50 P CB -0.318 31.384 31.700 0.002 0.000 0.793 51 A N -1.654 121.213 122.820 0.078 0.000 2.168 51 A HA -0.042 4.292 4.320 0.023 0.000 0.215 51 A C 1.907 179.537 177.584 0.076 0.000 1.152 51 A CA 1.028 53.116 52.037 0.085 0.000 0.716 51 A CB -1.185 17.885 19.000 0.117 0.000 0.794 51 A HN 0.165 nan 8.150 nan 0.000 0.465 52 L N -0.635 120.635 121.223 0.078 0.000 2.640 52 L HA 0.138 4.491 4.340 0.023 0.000 0.230 52 L C 0.433 177.328 176.870 0.041 0.000 1.123 52 L CA 0.006 54.879 54.840 0.056 0.000 0.900 52 L CB 0.390 42.485 42.059 0.060 0.000 1.146 52 L HN 0.106 nan 8.230 nan 0.000 0.484 53 S N 1.332 117.056 115.700 0.040 0.000 3.812 53 S HA 0.337 4.821 4.470 0.023 0.000 0.195 53 S C 0.105 174.720 174.600 0.024 0.000 1.460 53 S CA -0.340 57.877 58.200 0.028 0.000 1.052 53 S CB -0.156 63.060 63.200 0.026 0.000 1.385 53 S HN 0.220 nan 8.310 nan 0.000 0.490 54 V N -0.779 119.149 119.914 0.023 0.000 3.103 54 V HA 0.658 4.791 4.120 0.023 0.000 0.311 54 V C -0.661 175.444 176.094 0.018 0.000 1.322 54 V CA -1.545 60.768 62.300 0.022 0.000 1.063 54 V CB 1.413 33.252 31.823 0.026 0.000 1.090 54 V HN 0.209 nan 8.190 nan 0.000 0.462 55 N N 0.262 118.973 118.700 0.018 0.000 2.458 55 N HA 0.560 5.314 4.740 0.023 0.000 0.270 55 N C 0.854 176.373 175.510 0.016 0.000 1.102 55 N CA 1.627 54.687 53.050 0.017 0.000 0.967 55 N CB 0.964 39.461 38.487 0.017 0.000 1.078 55 N HN 1.613 nan 8.380 nan 0.000 0.471 56 G N 1.530 110.338 108.800 0.013 0.000 2.279 56 G HA2 -0.245 3.729 3.960 0.023 0.000 0.223 56 G HA3 -0.245 3.729 3.960 0.023 0.000 0.223 56 G C -0.289 174.613 174.900 0.004 0.000 1.015 56 G CA 0.148 45.254 45.100 0.010 0.000 0.621 56 G HN 0.593 nan 8.290 nan 0.000 0.506 57 V N 2.388 122.306 119.914 0.005 0.000 2.470 57 V HA 0.352 4.486 4.120 0.023 0.000 0.276 57 V C 0.702 176.797 176.094 0.002 0.000 1.040 57 V CA 0.536 62.837 62.300 0.001 0.000 1.008 57 V CB 1.458 33.284 31.823 0.005 0.000 0.990 57 V HN 0.298 nan 8.190 nan 0.000 0.477 58 D N 3.033 123.432 120.400 -0.003 0.000 2.389 58 D HA 0.182 4.835 4.640 0.023 0.000 0.206 58 D C 0.483 176.787 176.300 0.006 0.000 1.055 58 D CA 0.466 54.468 54.000 0.003 0.000 0.856 58 D CB 1.025 41.826 40.800 0.002 0.000 0.957 58 D HN 0.714 nan 8.370 nan 0.000 0.509 59 E N 0.168 120.367 120.200 -0.002 0.000 2.380 59 E HA 0.379 4.743 4.350 0.023 0.000 0.281 59 E C -1.268 175.326 176.600 -0.010 0.000 0.999 59 E CA -0.459 55.942 56.400 0.002 0.000 0.800 59 E CB 2.612 32.318 29.700 0.009 0.000 1.228 59 E HN -0.128 nan 8.360 nan 0.000 0.436 60 L N 2.633 123.858 121.223 0.004 0.000 2.406 60 L HA 0.421 4.774 4.340 0.023 0.000 0.270 60 L C -1.203 175.674 176.870 0.011 0.000 0.982 60 L CA -0.890 53.953 54.840 0.004 0.000 0.843 60 L CB 1.711 43.781 42.059 0.019 0.000 1.225 60 L HN 0.311 nan 8.230 nan 0.000 0.412 61 V N 5.130 125.042 119.914 -0.003 0.000 2.364 61 V HA 0.266 4.400 4.120 0.023 0.000 0.272 61 V C 0.159 176.262 176.094 0.015 0.000 1.036 61 V CA -0.553 61.757 62.300 0.016 0.000 0.880 61 V CB 1.605 33.439 31.823 0.019 0.000 0.991 61 V HN 0.377 nan 8.190 nan 0.000 0.460 62 V N 6.161 126.090 119.914 0.024 0.000 2.383 62 V HA 0.341 4.474 4.120 0.023 0.000 0.275 62 V C 0.033 176.135 176.094 0.014 0.000 1.036 62 V CA -0.437 61.880 62.300 0.028 0.000 0.889 62 V CB 1.588 33.435 31.823 0.040 0.000 0.985 62 V HN 0.606 nan 8.190 nan 0.000 0.459 63 V N 4.892 124.806 119.914 0.000 0.000 2.313 63 V HA 0.479 4.612 4.120 0.023 0.000 0.278 63 V C 0.532 176.622 176.094 -0.006 0.000 1.017 63 V CA -0.849 61.438 62.300 -0.021 0.000 0.823 63 V CB 1.215 32.991 31.823 -0.079 0.000 1.010 63 V HN 0.948 nan 8.190 nan 0.000 0.443 64 K N 3.039 123.443 120.400 0.007 0.000 2.349 64 K HA 0.707 5.041 4.320 0.023 0.000 0.289 64 K C 0.663 177.266 176.600 0.006 0.000 1.064 64 K CA 0.332 56.631 56.287 0.020 0.000 0.947 64 K CB 0.882 33.396 32.500 0.023 0.000 1.007 64 K HN 0.922 nan 8.250 nan 0.000 0.478 65 G N 0.022 108.830 108.800 0.013 0.000 2.849 65 G HA2 0.487 4.461 3.960 0.023 0.000 0.174 65 G HA3 0.487 4.461 3.960 0.023 0.000 0.174 65 G C 1.582 176.489 174.900 0.011 0.000 1.370 65 G CA 0.691 45.791 45.100 -0.000 0.000 1.040 65 G HN 0.885 nan 8.290 nan 0.000 0.582 66 S N -0.706 114.996 115.700 0.004 0.000 2.336 66 S HA 0.192 4.676 4.470 0.023 0.000 0.216 66 S C 1.623 176.237 174.600 0.024 0.000 1.032 66 S CA 1.603 59.807 58.200 0.007 0.000 0.973 66 S CB -0.717 62.478 63.200 -0.009 0.000 0.888 66 S HN 1.083 nan 8.310 nan 0.000 0.455 67 S N 0.442 116.158 115.700 0.028 0.000 2.601 67 S HA 0.595 5.079 4.470 0.023 0.000 0.271 67 S C 1.018 175.673 174.600 0.092 0.000 1.305 67 S CA -0.593 57.632 58.200 0.041 0.000 1.022 67 S CB 0.691 63.895 63.200 0.006 0.000 0.940 67 S HN 0.370 nan 8.310 nan 0.000 0.525 68 I N 0.510 121.148 120.570 0.112 0.000 2.060 68 I HA -0.081 4.102 4.170 0.023 0.000 0.233 68 I C 0.851 177.108 176.117 0.232 0.000 1.054 68 I CA 1.166 62.571 61.300 0.175 0.000 1.318 68 I CB -0.291 37.803 38.000 0.156 0.000 1.054 68 I HN 0.580 nan 8.210 nan 0.000 0.395 69 D N 0.170 120.684 120.400 0.189 0.000 2.432 69 D HA 0.159 4.813 4.640 0.023 0.000 0.258 69 D C -0.450 175.900 176.300 0.083 0.000 1.146 69 D CA -0.602 53.498 54.000 0.167 0.000 1.015 69 D CB 0.574 41.515 40.800 0.236 0.000 1.107 69 D HN -0.071 nan 8.370 nan 0.000 0.529 70 F N 1.816 121.678 119.950 -0.147 0.000 2.322 70 F HA -0.162 4.380 4.527 0.025 0.000 0.429 70 F C 0.430 176.129 175.800 -0.169 0.000 0.916 70 F CA 0.797 58.610 58.000 -0.311 0.000 1.090 70 F CB 0.067 38.768 39.000 -0.498 0.000 0.867 70 F HN 0.017 nan 8.300 nan 0.000 0.518 71 D N 8.388 128.014 120.400 -1.290 0.000 2.649 71 D HA 0.273 4.927 4.640 0.023 0.000 0.249 71 D C -2.298 173.188 176.300 -1.358 0.000 1.112 71 D CA -1.877 51.431 54.000 -1.153 0.000 0.850 71 D CB 2.669 43.220 40.800 -0.415 0.000 1.399 71 D HN 0.169 nan 8.370 nan 0.000 0.503 72 P HA -0.028 nan 4.420 nan 0.000 0.215 72 P C 0.758 177.985 177.300 -0.121 0.000 1.157 72 P CA 0.703 63.640 63.100 -0.272 0.000 0.856 72 P CB 0.591 32.349 31.700 0.097 0.000 0.786 73 D N -0.505 119.827 120.400 -0.114 0.000 2.104 73 D HA -0.116 4.538 4.640 0.023 0.000 0.194 73 D C 2.063 178.332 176.300 -0.051 0.000 0.994 73 D CA 1.094 55.067 54.000 -0.046 0.000 0.830 73 D CB -0.873 39.898 40.800 -0.047 0.000 0.959 73 D HN -0.066 nan 8.370 nan 0.000 0.452 74 V N 0.602 120.462 119.914 -0.090 0.000 2.295 74 V HA -0.230 3.904 4.120 0.023 0.000 0.246 74 V C 2.233 178.286 176.094 -0.070 0.000 1.049 74 V CA 1.273 63.531 62.300 -0.069 0.000 1.024 74 V CB -0.586 31.200 31.823 -0.062 0.000 0.648 74 V HN 0.035 nan 8.190 nan 0.000 0.447 75 F N 0.730 120.499 119.950 -0.301 0.000 2.046 75 F HA -0.191 4.351 4.527 0.025 0.000 0.297 75 F C 2.589 178.238 175.800 -0.251 0.000 1.123 75 F CA 2.131 59.926 58.000 -0.341 0.000 1.199 75 F CB -0.686 37.971 39.000 -0.571 0.000 0.972 75 F HN 0.213 nan 8.300 nan 0.000 0.474 76 E N 0.082 120.276 120.200 -0.010 0.000 2.068 76 E HA -0.329 4.034 4.350 0.023 0.000 0.207 76 E C 2.244 178.891 176.600 0.079 0.000 1.032 76 E CA 1.685 58.174 56.400 0.147 0.000 0.839 76 E CB -0.415 29.387 29.700 0.169 0.000 0.758 76 E HN 0.329 nan 8.360 nan 0.000 0.457 77 A N 0.127 122.961 122.820 0.023 0.000 1.978 77 A HA -0.173 4.161 4.320 0.023 0.000 0.220 77 A C 2.379 179.957 177.584 -0.010 0.000 1.170 77 A CA 1.900 53.943 52.037 0.011 0.000 0.636 77 A CB -0.557 18.438 19.000 -0.009 0.000 0.810 77 A HN 0.316 nan 8.150 nan 0.000 0.448 78 S N -0.724 114.932 115.700 -0.073 0.000 2.357 78 S HA -0.091 4.393 4.470 0.023 0.000 0.221 78 S C 1.947 176.506 174.600 -0.068 0.000 1.031 78 S CA 1.341 59.469 58.200 -0.120 0.000 0.982 78 S CB -0.366 62.666 63.200 -0.281 0.000 0.853 78 S HN 0.372 nan 8.310 nan 0.000 0.458 79 V N 1.215 121.106 119.914 -0.038 0.000 2.237 79 V HA -0.136 3.998 4.120 0.023 0.000 0.245 79 V C 2.429 178.583 176.094 0.101 0.000 1.046 79 V CA 1.886 64.221 62.300 0.057 0.000 1.007 79 V CB -1.064 30.877 31.823 0.196 0.000 0.638 79 V HN 0.399 nan 8.190 nan 0.000 0.445 80 S N -0.066 115.713 115.700 0.131 0.000 2.402 80 S HA -0.216 4.268 4.470 0.023 0.000 0.233 80 S C 2.148 176.810 174.600 0.103 0.000 1.030 80 S CA 1.427 59.716 58.200 0.147 0.000 1.003 80 S CB -0.511 62.764 63.200 0.125 0.000 0.813 80 S HN 0.653 nan 8.310 nan 0.000 0.477 81 A N 0.852 123.712 122.820 0.066 0.000 1.933 81 A HA 0.001 4.335 4.320 0.023 0.000 0.218 81 A C 2.014 179.637 177.584 0.065 0.000 1.175 81 A CA 1.104 53.169 52.037 0.047 0.000 0.628 81 A CB -0.492 18.518 19.000 0.016 0.000 0.814 81 A HN 0.497 nan 8.150 nan 0.000 0.444 82 L N -1.011 120.257 121.223 0.075 0.000 2.240 82 L HA 0.029 4.382 4.340 0.023 0.000 0.211 82 L C 2.314 179.280 176.870 0.159 0.000 1.106 82 L CA 0.532 55.449 54.840 0.128 0.000 0.793 82 L CB -0.188 41.906 42.059 0.057 0.000 0.927 82 L HN 0.364 nan 8.230 nan 0.000 0.446 83 I N -0.531 120.102 120.570 0.104 0.000 2.400 83 I HA -0.165 4.019 4.170 0.023 0.000 0.248 83 I C 2.725 178.887 176.117 0.075 0.000 1.109 83 I CA 0.838 62.181 61.300 0.072 0.000 1.425 83 I CB -0.165 37.873 38.000 0.063 0.000 1.094 83 I HN 0.170 nan 8.210 nan 0.000 0.425 84 A N 0.750 123.622 122.820 0.088 0.000 1.892 84 A HA -0.228 4.106 4.320 0.023 0.000 0.218 84 A C 2.246 179.853 177.584 0.038 0.000 1.188 84 A CA 2.308 54.386 52.037 0.069 0.000 0.631 84 A CB -0.648 18.390 19.000 0.063 0.000 0.822 84 A HN 0.470 nan 8.150 nan 0.000 0.447 85 A N -2.808 120.033 122.820 0.035 0.000 2.303 85 A HA 0.205 4.539 4.320 0.023 0.000 0.217 85 A C 1.436 178.923 177.584 -0.162 0.000 1.205 85 A CA 0.287 52.295 52.037 -0.047 0.000 0.875 85 A CB -0.297 18.664 19.000 -0.065 0.000 0.910 85 A HN 0.670 nan 8.150 nan 0.000 0.501 86 H N -0.944 118.121 119.070 -0.009 0.000 2.652 86 H HA 0.145 4.715 4.556 0.023 0.000 0.274 86 H C 1.173 176.487 175.328 -0.022 0.000 1.021 86 H CA 0.359 56.399 56.048 -0.015 0.000 1.187 86 H CB -0.142 29.610 29.762 -0.016 0.000 1.505 86 H HN 0.687 nan 8.280 nan 0.000 0.530 87 N N 2.164 120.903 118.700 0.065 0.000 2.698 87 N HA -0.128 4.625 4.740 0.023 0.000 0.258 87 N C -2.369 173.136 175.510 -0.008 0.000 0.978 87 N CA 0.542 53.600 53.050 0.015 0.000 0.777 87 N CB -2.029 36.461 38.487 0.005 0.000 0.907 87 N HN 0.295 nan 8.380 nan 0.000 0.543 88 P HA 0.532 nan 4.420 nan 0.000 0.274 88 P C 1.334 178.592 177.300 -0.070 0.000 1.237 88 P CA 0.509 63.586 63.100 -0.039 0.000 0.793 88 P CB 0.896 32.561 31.700 -0.058 0.000 0.977 89 S N 1.022 116.697 115.700 -0.043 0.000 2.368 89 S HA 0.063 4.547 4.470 0.023 0.000 0.224 89 S C 0.926 175.483 174.600 -0.072 0.000 1.029 89 S CA 1.339 59.520 58.200 -0.030 0.000 0.988 89 S CB -0.358 62.865 63.200 0.037 0.000 0.838 89 S HN 0.355 nan 8.310 nan 0.000 0.462 90 V N 0.637 120.503 119.914 -0.079 0.000 2.925 90 V HA 0.709 4.843 4.120 0.023 0.000 0.311 90 V C -0.559 175.465 176.094 -0.117 0.000 1.104 90 V CA -0.912 61.312 62.300 -0.128 0.000 0.954 90 V CB 1.562 33.320 31.823 -0.109 0.000 1.022 90 V HN 0.353 nan 8.190 nan 0.000 0.427 91 V N 5.137 124.975 119.914 -0.126 0.000 2.604 91 V HA 0.693 4.827 4.120 0.023 0.000 0.305 91 V C -0.927 175.112 176.094 -0.092 0.000 1.043 91 V CA -0.426 61.824 62.300 -0.083 0.000 0.888 91 V CB 1.712 33.510 31.823 -0.042 0.000 0.995 91 V HN 0.753 nan 8.190 nan 0.000 0.429 92 L N 6.467 127.642 121.223 -0.079 0.000 2.322 92 L HA 0.647 5.000 4.340 0.023 0.000 0.279 92 L C -0.589 176.263 176.870 -0.030 0.000 1.036 92 L CA -0.654 54.132 54.840 -0.090 0.000 0.807 92 L CB 1.667 43.654 42.059 -0.121 0.000 1.226 92 L HN 0.487 nan 8.230 nan 0.000 0.433 93 L N 2.513 123.718 121.223 -0.030 0.000 2.376 93 L HA 0.586 4.940 4.340 0.023 0.000 0.258 93 L C -2.544 174.328 176.870 0.003 0.000 1.013 93 L CA -1.923 52.929 54.840 0.021 0.000 0.822 93 L CB 2.340 44.421 42.059 0.037 0.000 1.388 93 L HN 0.297 nan 8.230 nan 0.000 0.413 94 P HA 0.025 nan 4.420 nan 0.000 0.271 94 P C -0.637 176.683 177.300 0.034 0.000 1.216 94 P CA -0.032 63.082 63.100 0.023 0.000 0.776 94 P CB 0.280 31.985 31.700 0.009 0.000 0.881 95 H N 2.009 121.054 119.070 -0.042 0.000 3.330 95 H HA 0.248 4.816 4.556 0.019 0.000 0.260 95 H C -0.132 175.167 175.328 -0.048 0.000 1.439 95 H CA 0.397 56.417 56.048 -0.048 0.000 1.540 95 H CB -0.706 29.039 29.762 -0.028 0.000 1.698 95 H HN 0.271 nan 8.280 nan 0.000 0.516 96 S N 1.523 117.083 115.700 -0.233 0.000 2.599 96 S HA 0.238 4.722 4.470 0.023 0.000 0.294 96 S C 1.101 175.520 174.600 -0.302 0.000 1.094 96 S CA -0.632 57.441 58.200 -0.212 0.000 0.931 96 S CB 1.506 64.611 63.200 -0.159 0.000 1.093 96 S HN 0.203 nan 8.310 nan 0.000 0.488 97 V N 1.039 120.804 119.914 -0.249 0.000 2.380 97 V HA -0.217 3.917 4.120 0.023 0.000 0.251 97 V C 2.017 177.903 176.094 -0.347 0.000 1.063 97 V CA 2.361 64.516 62.300 -0.242 0.000 1.055 97 V CB -1.079 30.648 31.823 -0.159 0.000 0.657 97 V HN 0.883 nan 8.190 nan 0.000 0.455 98 D N -0.328 119.776 120.400 -0.493 0.000 2.182 98 D HA -0.133 4.521 4.640 0.023 0.000 0.201 98 D C 2.429 178.221 176.300 -0.848 0.000 0.986 98 D CA 1.666 55.048 54.000 -1.031 0.000 0.847 98 D CB -0.109 40.098 40.800 -0.989 0.000 0.942 98 D HN 0.400 nan 8.370 nan 0.000 0.467 99 S N -0.792 114.674 115.700 -0.391 0.000 2.387 99 S HA 0.099 4.583 4.470 0.023 0.000 0.221 99 S C 1.948 176.425 174.600 -0.204 0.000 1.041 99 S CA -0.173 57.910 58.200 -0.195 0.000 0.959 99 S CB -0.009 63.082 63.200 -0.182 0.000 0.843 99 S HN 0.207 nan 8.310 nan 0.000 0.488 100 L N 1.119 122.203 121.223 -0.233 0.000 2.230 100 L HA -0.205 4.148 4.340 0.023 0.000 0.217 100 L C 2.168 179.017 176.870 -0.035 0.000 1.090 100 L CA 1.540 56.296 54.840 -0.140 0.000 0.771 100 L CB -1.107 40.863 42.059 -0.147 0.000 0.892 100 L HN 0.426 nan 8.230 nan 0.000 0.438 101 G N -2.345 106.464 108.800 0.014 0.000 2.985 101 G HA2 -0.086 3.888 3.960 0.023 0.000 0.209 101 G HA3 -0.086 3.888 3.960 0.023 0.000 0.209 101 G C 0.898 176.006 174.900 0.347 0.000 1.165 101 G CA 0.690 45.894 45.100 0.173 0.000 0.776 101 G HN 0.679 nan 8.290 nan 0.000 0.541 102 Y N -4.741 115.623 120.300 0.107 0.000 2.809 102 Y HA 0.427 4.991 4.550 0.024 0.000 0.322 102 Y C 1.936 177.910 175.900 0.123 0.000 0.901 102 Y CA 0.339 58.523 58.100 0.139 0.000 0.976 102 Y CB -0.439 38.171 38.460 0.249 0.000 1.429 102 Y HN 0.065 nan 8.280 nan 0.000 0.563 103 A N 2.190 124.551 122.820 -0.764 0.000 1.870 103 A HA -0.290 4.044 4.320 0.023 0.000 0.219 103 A C 2.286 179.754 177.584 -0.193 0.000 1.224 103 A CA 3.707 55.483 52.037 -0.435 0.000 0.650 103 A CB -1.449 17.520 19.000 -0.051 0.000 0.836 103 A HN 0.836 nan 8.150 nan 0.000 0.454 104 S N 0.370 115.987 115.700 -0.139 0.000 2.419 104 S HA -0.175 4.309 4.470 0.023 0.000 0.233 104 S C 2.068 176.467 174.600 -0.336 0.000 1.016 104 S CA 1.701 59.684 58.200 -0.362 0.000 0.974 104 S CB -0.802 62.322 63.200 -0.126 0.000 0.786 104 S HN 1.025 nan 8.310 nan 0.000 0.492 105 S N 2.189 117.802 115.700 -0.146 0.000 2.371 105 S HA 0.028 4.511 4.470 0.023 0.000 0.224 105 S C 1.774 176.303 174.600 -0.119 0.000 1.029 105 S CA 0.609 58.758 58.200 -0.086 0.000 0.978 105 S CB -0.742 62.472 63.200 0.024 0.000 0.833 105 S HN 0.268 nan 8.310 nan 0.000 0.466 106 L N 2.081 123.254 121.223 -0.085 0.000 2.081 106 L HA 0.027 4.381 4.340 0.023 0.000 0.212 106 L C 2.749 179.496 176.870 -0.206 0.000 1.080 106 L CA 1.753 56.561 54.840 -0.053 0.000 0.754 106 L CB -1.265 40.833 42.059 0.066 0.000 0.893 106 L HN 0.509 nan 8.230 nan 0.000 0.433 107 A N -2.960 119.641 122.820 -0.366 0.000 2.030 107 A HA -0.025 4.309 4.320 0.023 0.000 0.215 107 A C 2.386 179.777 177.584 -0.322 0.000 1.164 107 A CA 1.158 52.948 52.037 -0.412 0.000 0.697 107 A CB -0.391 nan 19.000 nan 0.000 0.827 107 A HN 0.393 nan 8.150 nan 0.000 0.457 108 S N -0.009 115.521 115.700 -0.285 0.000 2.368 108 S HA -0.107 4.377 4.470 0.023 0.000 0.224 108 S C 1.881 176.384 174.600 -0.162 0.000 1.029 108 S CA 1.514 59.601 58.200 -0.188 0.000 0.988 108 S CB -0.161 62.950 63.200 -0.147 0.000 0.838 108 S HN 0.611 nan 8.310 nan 0.000 0.462 109 K N 0.419 120.712 120.400 -0.178 0.000 2.296 109 K HA 0.008 4.341 4.320 0.023 0.000 0.200 109 K C 1.691 178.169 176.600 -0.203 0.000 1.048 109 K CA 1.450 57.644 56.287 -0.155 0.000 0.966 109 K CB 0.044 32.473 32.500 -0.120 0.000 0.754 109 K HN 0.495 nan 8.250 nan 0.000 0.466 110 T N -3.838 110.518 114.554 -0.330 0.000 2.955 110 T HA 0.145 4.509 4.350 0.023 0.000 0.251 110 T C 1.206 175.727 174.700 -0.298 0.000 1.002 110 T CA 0.164 62.001 62.100 -0.438 0.000 0.970 110 T CB 0.630 68.860 68.868 -1.063 0.000 1.091 110 T HN 0.166 nan 8.240 nan 0.000 0.495 111 G N 2.227 110.891 108.800 -0.226 0.000 2.395 111 G HA2 -0.247 3.727 3.960 0.023 0.000 0.300 111 G HA3 -0.247 3.727 3.960 0.023 0.000 0.300 111 G C -0.149 174.778 174.900 0.045 0.000 0.998 111 G CA 0.138 45.184 45.100 -0.091 0.000 1.046 111 G HN 0.528 nan 8.290 nan 0.000 0.513 112 Y N -0.198 120.123 120.300 0.035 0.000 2.258 112 Y HA 0.495 5.058 4.550 0.022 0.000 0.345 112 Y C 1.564 177.532 175.900 0.113 0.000 1.303 112 Y CA -0.730 57.406 58.100 0.059 0.000 1.537 112 Y CB -0.187 38.304 38.460 0.052 0.000 1.383 112 Y HN 0.322 nan 8.280 nan 0.000 0.606 113 G N -0.020 108.964 108.800 0.306 0.000 2.432 113 G HA2 0.359 4.332 3.960 0.023 0.000 0.257 113 G HA3 0.359 4.332 3.960 0.023 0.000 0.257 113 G C -1.800 173.301 174.900 0.335 0.000 1.238 113 G CA -0.076 45.223 45.100 0.333 0.000 0.838 113 G HN 0.387 nan 8.290 nan 0.000 0.547 114 F N 1.388 121.463 119.950 0.209 0.000 2.581 114 F HA 0.695 5.235 4.527 0.021 0.000 0.311 114 F C -0.343 175.571 175.800 0.189 0.000 1.113 114 F CA -0.774 57.294 58.000 0.112 0.000 0.935 114 F CB 2.084 41.133 39.000 0.080 0.000 1.232 114 F HN 0.805 nan 8.300 nan 0.000 0.445 115 A N 2.777 125.352 122.820 -0.409 0.000 2.574 115 A HA 0.762 5.095 4.320 0.023 0.000 0.297 115 A C -0.900 176.409 177.584 -0.458 0.000 1.062 115 A CA -0.207 51.641 52.037 -0.315 0.000 0.686 115 A CB 1.423 20.427 19.000 0.007 0.000 1.285 115 A HN 0.933 nan 8.150 nan 0.000 0.403 116 T N -1.910 112.449 114.554 -0.325 0.000 2.905 116 T HA 0.606 4.970 4.350 0.023 0.000 0.283 116 T C -0.025 174.507 174.700 -0.281 0.000 1.031 116 T CA 0.293 62.226 62.100 -0.279 0.000 1.002 116 T CB 1.167 69.960 68.868 -0.124 0.000 1.200 116 T HN 1.084 nan 8.240 nan 0.000 0.560 117 D N -0.232 119.912 120.400 -0.427 0.000 2.720 117 D HA -0.142 4.512 4.640 0.023 0.000 0.229 117 D C -0.478 175.707 176.300 -0.191 0.000 1.198 117 D CA 0.334 54.054 54.000 -0.467 0.000 0.639 117 D CB -1.291 39.175 40.800 -0.556 0.000 1.003 117 D HN 0.533 nan 8.370 nan 0.000 0.411 118 V N 1.823 121.645 119.914 -0.154 0.000 2.498 118 V HA 0.265 4.398 4.120 0.023 0.000 0.279 118 V C 0.832 176.980 176.094 0.089 0.000 1.048 118 V CA 0.226 62.441 62.300 -0.141 0.000 0.967 118 V CB 1.119 32.866 31.823 -0.127 0.000 0.988 118 V HN 0.362 nan 8.190 nan 0.000 0.473 119 Y N 3.548 123.911 120.300 0.106 0.000 2.729 119 Y HA 0.619 5.180 4.550 0.019 0.000 0.266 119 Y C -0.260 175.722 175.900 0.136 0.000 1.064 119 Y CA -1.045 57.157 58.100 0.170 0.000 1.251 119 Y CB -0.279 38.204 38.460 0.039 0.000 1.379 119 Y HN 0.311 nan 8.280 nan 0.000 0.569 120 I N 2.565 123.188 120.570 0.089 0.000 2.582 120 I HA 0.683 4.867 4.170 0.023 0.000 0.292 120 I C -0.826 175.358 176.117 0.113 0.000 1.066 120 I CA -1.456 59.940 61.300 0.159 0.000 1.053 120 I CB 2.501 40.550 38.000 0.081 0.000 1.241 120 I HN -0.077 nan 8.210 nan 0.000 0.421 121 V N 1.050 121.077 119.914 0.189 0.000 3.188 121 V HA 0.752 4.886 4.120 0.023 0.000 0.305 121 V C -0.966 175.172 176.094 0.073 0.000 1.232 121 V CA -0.480 61.858 62.300 0.064 0.000 1.043 121 V CB 2.375 34.173 31.823 -0.041 0.000 1.068 121 V HN 0.905 nan 8.190 nan 0.000 0.439 122 E N 0.727 120.914 120.200 -0.023 0.000 3.683 122 E HA 0.191 4.555 4.350 0.023 0.000 0.388 122 E C -2.037 174.508 176.600 -0.092 0.000 1.016 122 E CA -0.390 56.011 56.400 0.002 0.000 0.784 122 E CB 1.037 30.753 29.700 0.027 0.000 1.309 122 E HN 0.829 nan 8.360 nan 0.000 0.485 123 Y N 1.847 122.171 120.300 0.039 0.000 2.610 123 Y HA 0.007 4.572 4.550 0.024 0.000 0.332 123 Y C 0.864 176.783 175.900 0.032 0.000 1.201 123 Y CA 0.893 59.014 58.100 0.034 0.000 1.465 123 Y CB 0.626 39.100 38.460 0.023 0.000 1.283 123 Y HN 0.270 nan 8.280 nan 0.000 0.563 124 Q N 2.903 122.822 119.800 0.198 0.000 2.533 124 Q HA 0.385 4.739 4.340 0.023 0.000 0.251 124 Q C 0.567 176.641 176.000 0.124 0.000 0.966 124 Q CA -0.042 55.835 55.803 0.124 0.000 0.714 124 Q CB 1.793 30.571 28.738 0.067 0.000 1.284 124 Q HN 0.995 nan 8.270 nan 0.000 0.478 125 G N 2.859 111.723 108.800 0.106 0.000 2.595 125 G HA2 -0.323 3.651 3.960 0.023 0.000 0.297 125 G HA3 -0.323 3.651 3.960 0.023 0.000 0.297 125 G C 0.074 175.041 174.900 0.111 0.000 1.181 125 G CA 0.509 45.662 45.100 0.087 0.000 0.963 125 G HN 0.606 nan 8.290 nan 0.000 0.541 126 D N 2.876 123.357 120.400 0.134 0.000 2.538 126 D HA 0.521 5.175 4.640 0.023 0.000 0.231 126 D C 0.905 177.426 176.300 0.369 0.000 1.229 126 D CA 1.089 55.195 54.000 0.176 0.000 0.828 126 D CB 0.354 41.195 40.800 0.068 0.000 1.035 126 D HN 0.934 nan 8.370 nan 0.000 0.495 127 E N 0.658 121.044 120.200 0.310 0.000 2.197 127 E HA 0.453 4.817 4.350 0.023 0.000 0.281 127 E C -0.537 176.123 176.600 0.099 0.000 0.995 127 E CA -0.738 55.778 56.400 0.193 0.000 0.808 127 E CB 1.407 31.169 29.700 0.102 0.000 1.093 127 E HN 0.146 nan 8.360 nan 0.000 0.394 128 L N 2.788 123.978 121.223 -0.054 0.000 2.290 128 L HA 0.503 4.856 4.340 0.023 0.000 0.284 128 L C -0.807 176.053 176.870 -0.017 0.000 1.078 128 L CA -0.299 54.325 54.840 -0.361 0.000 0.815 128 L CB 1.323 43.085 42.059 -0.495 0.000 1.162 128 L HN 0.422 nan 8.230 nan 0.000 0.435 129 V N 4.983 124.844 119.914 -0.089 0.000 2.444 129 V HA 0.823 4.957 4.120 0.023 0.000 0.294 129 V C 0.018 176.114 176.094 0.004 0.000 1.022 129 V CA -0.493 61.799 62.300 -0.013 0.000 0.850 129 V CB 1.102 32.901 31.823 -0.039 0.000 0.992 129 V HN 0.905 nan 8.190 nan 0.000 0.426 130 A N 3.218 126.073 122.820 0.058 0.000 2.350 130 A HA 0.912 5.246 4.320 0.023 0.000 0.324 130 A C -0.092 177.445 177.584 -0.078 0.000 1.118 130 A CA -0.550 51.499 52.037 0.021 0.000 0.783 130 A CB 1.547 20.628 19.000 0.134 0.000 1.236 130 A HN 0.714 nan 8.150 nan 0.000 0.457 131 T N 2.251 116.712 114.554 -0.154 0.000 2.807 131 T HA 0.608 4.972 4.350 0.023 0.000 0.279 131 T C 0.235 174.616 174.700 -0.533 0.000 0.993 131 T CA -0.627 61.313 62.100 -0.268 0.000 0.970 131 T CB 1.137 69.875 68.868 -0.216 0.000 0.950 131 T HN 0.881 nan 8.240 nan 0.000 0.441 132 R N 1.080 121.316 120.500 -0.440 0.000 3.055 132 R HA 0.874 5.228 4.340 0.023 0.000 0.231 132 R C -0.134 175.991 176.300 -0.292 0.000 1.443 132 R CA -1.021 54.798 56.100 -0.468 0.000 1.063 132 R CB 0.720 30.859 30.300 -0.268 0.000 1.514 132 R HN 0.660 nan 8.270 nan 0.000 0.510 133 G N -1.037 107.727 108.800 -0.060 0.000 2.432 133 G HA2 0.576 4.550 3.960 0.023 0.000 0.331 133 G HA3 0.576 4.550 3.960 0.023 0.000 0.331 133 G C -1.005 173.891 174.900 -0.007 0.000 1.170 133 G CA -0.745 44.419 45.100 0.107 0.000 0.943 133 G HN 0.696 nan 8.290 nan 0.000 0.483 134 G N -1.475 107.328 108.800 0.005 0.000 2.568 134 G HA2 0.520 4.493 3.960 0.023 0.000 0.313 134 G HA3 0.520 4.493 3.960 0.023 0.000 0.313 134 G C -0.671 174.232 174.900 0.006 0.000 1.227 134 G CA -0.989 44.041 45.100 -0.117 0.000 0.979 134 G HN 0.755 nan 8.290 nan 0.000 0.486 135 Y N -0.414 119.892 120.300 0.011 0.000 2.980 135 Y HA -0.274 4.280 4.550 0.006 0.000 0.199 135 Y C 1.252 177.159 175.900 0.013 0.000 1.319 135 Y CA 0.775 58.881 58.100 0.010 0.000 0.877 135 Y CB -1.047 37.418 38.460 0.007 0.000 1.259 135 Y HN 0.828 nan 8.280 nan 0.000 0.437 136 N N 1.114 119.881 118.700 0.112 0.000 2.705 136 N HA -0.279 4.475 4.740 0.023 0.000 0.255 136 N C 0.101 175.661 175.510 0.082 0.000 1.008 136 N CA 1.696 54.794 53.050 0.080 0.000 0.742 136 N CB -0.393 38.140 38.487 0.077 0.000 0.906 136 N HN 0.615 nan 8.380 nan 0.000 0.541 137 Q N -2.682 117.167 119.800 0.083 0.000 2.494 137 Q HA -0.267 4.086 4.340 0.023 0.000 0.266 137 Q C 0.510 176.562 176.000 0.086 0.000 1.053 137 Q CA 1.522 57.374 55.803 0.082 0.000 1.029 137 Q CB -1.465 27.297 28.738 0.041 0.000 1.423 137 Q HN 0.754 nan 8.270 nan 0.000 0.516 138 K N -0.096 120.376 120.400 0.121 0.000 2.243 138 K HA 0.088 4.422 4.320 0.023 0.000 0.201 138 K C 1.462 178.122 176.600 0.100 0.000 1.051 138 K CA 1.285 57.631 56.287 0.098 0.000 0.970 138 K CB 0.424 32.973 32.500 0.082 0.000 0.755 138 K HN 0.350 nan 8.250 nan 0.000 0.465 139 V N -1.266 118.734 119.914 0.143 0.000 3.240 139 V HA 0.501 4.634 4.120 0.023 0.000 0.306 139 V C -0.660 175.501 176.094 0.112 0.000 1.227 139 V CA -1.233 61.136 62.300 0.116 0.000 1.047 139 V CB 1.377 33.281 31.823 0.136 0.000 1.203 139 V HN -0.113 nan 8.190 nan 0.000 0.471 140 N N -0.817 117.936 118.700 0.088 0.000 2.335 140 N HA 0.786 5.540 4.740 0.023 0.000 0.304 140 N C -1.325 174.194 175.510 0.015 0.000 1.135 140 N CA -0.398 52.697 53.050 0.075 0.000 0.817 140 N CB 1.973 40.512 38.487 0.087 0.000 1.294 140 N HN 0.681 nan 8.380 nan 0.000 0.497 141 V N 1.171 121.056 119.914 -0.048 0.000 2.385 141 V HA 0.297 4.431 4.120 0.023 0.000 0.277 141 V C -0.390 175.638 176.094 -0.110 0.000 1.012 141 V CA -0.713 61.544 62.300 -0.072 0.000 0.832 141 V CB 0.963 32.727 31.823 -0.098 0.000 1.028 141 V HN 0.548 nan 8.190 nan 0.000 0.436 142 E N 2.945 123.090 120.200 -0.091 0.000 2.259 142 E HA 0.589 4.953 4.350 0.023 0.000 0.281 142 E C -0.440 176.072 176.600 -0.147 0.000 1.027 142 E CA -0.327 56.005 56.400 -0.113 0.000 0.838 142 E CB 2.198 31.850 29.700 -0.081 0.000 1.066 142 E HN 0.644 nan 8.360 nan 0.000 0.401 143 V N 0.090 119.878 119.914 -0.210 0.000 2.962 143 V HA 0.674 4.807 4.120 0.023 0.000 0.313 143 V C -0.866 174.922 176.094 -0.509 0.000 1.099 143 V CA -0.967 61.129 62.300 -0.340 0.000 0.971 143 V CB 2.085 33.654 31.823 -0.423 0.000 1.028 143 V HN 0.725 nan 8.190 nan 0.000 0.430 144 D N 1.427 121.448 120.400 -0.631 0.000 2.636 144 D HA 0.560 5.214 4.640 0.023 0.000 0.275 144 D C -1.085 174.704 176.300 -0.852 0.000 1.130 144 D CA -0.950 52.585 54.000 -0.774 0.000 1.031 144 D CB 1.743 42.384 40.800 -0.264 0.000 1.451 144 D HN 0.444 nan 8.370 nan 0.000 0.505 145 F N -0.604 119.329 119.950 -0.028 0.000 2.523 145 F HA 0.359 4.898 4.527 0.022 0.000 0.322 145 F C -2.172 173.634 175.800 0.011 0.000 1.361 145 F CA -1.765 56.231 58.000 -0.007 0.000 1.151 145 F CB 1.081 40.071 39.000 -0.017 0.000 1.391 145 F HN -0.152 nan 8.300 nan 0.000 0.566 146 P HA 0.070 nan 4.420 nan 0.000 0.260 146 P C 1.060 178.413 177.300 0.088 0.000 1.185 146 P CA 1.043 64.182 63.100 0.065 0.000 0.763 146 P CB 0.567 32.284 31.700 0.028 0.000 0.776 147 G N 2.266 111.117 108.800 0.086 0.000 2.180 147 G HA2 -0.274 3.700 3.960 0.023 0.000 0.263 147 G HA3 -0.274 3.700 3.960 0.023 0.000 0.263 147 G C 0.155 175.111 174.900 0.093 0.000 0.989 147 G CA 0.018 45.165 45.100 0.078 0.000 0.692 147 G HN 0.482 nan 8.290 nan 0.000 0.526 148 K N 0.952 121.426 120.400 0.123 0.000 2.316 148 K HA 0.442 4.776 4.320 0.023 0.000 0.289 148 K C 1.297 177.946 176.600 0.082 0.000 1.070 148 K CA 0.299 56.662 56.287 0.127 0.000 0.928 148 K CB 1.256 33.865 32.500 0.181 0.000 1.039 148 K HN 0.182 nan 8.250 nan 0.000 0.480 149 S N 0.959 116.695 115.700 0.059 0.000 2.561 149 S HA -0.004 4.480 4.470 0.023 0.000 0.225 149 S C 0.470 175.037 174.600 -0.055 0.000 0.977 149 S CA 0.356 58.566 58.200 0.017 0.000 0.926 149 S CB 0.247 63.459 63.200 0.020 0.000 0.769 149 S HN 0.526 nan 8.310 nan 0.000 0.533 150 T N 1.733 116.223 114.554 -0.107 0.000 2.921 150 T HA 0.546 4.910 4.350 0.023 0.000 0.297 150 T C -0.971 173.618 174.700 -0.184 0.000 1.013 150 T CA -0.446 61.493 62.100 -0.269 0.000 0.990 150 T CB 2.181 70.614 68.868 -0.725 0.000 1.023 150 T HN -0.127 nan 8.240 nan 0.000 0.447 151 V N 3.289 123.067 119.914 -0.227 0.000 2.540 151 V HA 0.568 4.701 4.120 0.023 0.000 0.302 151 V C -0.325 175.637 176.094 -0.220 0.000 1.035 151 V CA -0.784 61.343 62.300 -0.287 0.000 0.873 151 V CB 2.043 33.478 31.823 -0.647 0.000 0.992 151 V HN 0.703 nan 8.190 nan 0.000 0.428 152 V N 6.263 126.139 119.914 -0.063 0.000 2.394 152 V HA 0.517 4.651 4.120 0.023 0.000 0.282 152 V C -0.265 175.716 176.094 -0.188 0.000 1.031 152 V CA -0.395 61.906 62.300 0.001 0.000 0.881 152 V CB 1.514 33.519 31.823 0.304 0.000 0.982 152 V HN 0.619 nan 8.190 nan 0.000 0.451 153 L N 4.536 125.628 121.223 -0.219 0.000 2.362 153 L HA 0.624 4.977 4.340 0.023 0.000 0.275 153 L C 0.241 176.988 176.870 -0.205 0.000 0.998 153 L CA -0.447 54.226 54.840 -0.278 0.000 0.820 153 L CB 2.448 44.350 42.059 -0.261 0.000 1.270 153 L HN 0.753 nan 8.230 nan 0.000 0.415 154 T N 1.142 115.565 114.554 -0.218 0.000 2.829 154 T HA 0.639 5.003 4.350 0.023 0.000 0.282 154 T C -0.390 174.266 174.700 -0.074 0.000 0.990 154 T CA -0.637 61.415 62.100 -0.080 0.000 1.028 154 T CB 1.131 70.033 68.868 0.057 0.000 0.951 154 T HN 0.213 nan 8.240 nan 0.000 0.460 155 I N 2.867 123.425 120.570 -0.021 0.000 2.433 155 I HA 0.410 4.593 4.170 0.023 0.000 0.292 155 I C 0.665 176.839 176.117 0.095 0.000 1.001 155 I CA -1.036 60.260 61.300 -0.007 0.000 1.119 155 I CB 1.715 39.659 38.000 -0.093 0.000 1.289 155 I HN 0.819 nan 8.210 nan 0.000 0.438 156 R N 7.871 128.461 120.500 0.150 0.000 2.446 156 R HA 0.153 4.507 4.340 0.023 0.000 0.314 156 R C -2.157 174.246 176.300 0.172 0.000 1.003 156 R CA -0.960 55.232 56.100 0.153 0.000 1.018 156 R CB 0.373 30.784 30.300 0.183 0.000 0.945 156 R HN 0.334 nan 8.270 nan 0.000 0.419 157 P HA -0.021 nan 4.420 nan 0.000 0.269 157 P C -0.768 176.581 177.300 0.082 0.000 1.209 157 P CA 0.180 63.343 63.100 0.105 0.000 0.776 157 P CB 0.855 32.598 31.700 0.072 0.000 0.876 158 S N -0.783 114.965 115.700 0.080 0.000 3.787 158 S HA -0.092 4.392 4.470 0.023 0.000 0.321 158 S C 0.844 175.454 174.600 0.016 0.000 1.119 158 S CA 0.677 58.902 58.200 0.041 0.000 0.918 158 S CB -2.171 61.040 63.200 0.018 0.000 0.913 158 S HN 0.418 nan 8.310 nan 0.000 0.506 159 V N -1.571 118.378 119.914 0.059 0.000 2.854 159 V HA 0.322 4.455 4.120 0.023 0.000 0.236 159 V C 0.608 176.599 176.094 -0.172 0.000 1.157 159 V CA 0.845 63.091 62.300 -0.090 0.000 1.187 159 V CB -0.020 31.710 31.823 -0.156 0.000 0.949 159 V HN 0.497 nan 8.190 nan 0.000 0.488 160 F N 1.973 121.933 119.950 0.017 0.000 2.420 160 F HA 0.557 5.096 4.527 0.021 0.000 0.352 160 F C 0.735 176.542 175.800 0.012 0.000 1.108 160 F CA -0.670 57.339 58.000 0.016 0.000 1.162 160 F CB 0.200 39.210 39.000 0.016 0.000 1.118 160 F HN -0.000 nan 8.300 nan 0.000 0.510 161 K N 5.159 125.627 120.400 0.114 0.000 2.350 161 K HA 0.387 4.720 4.320 0.023 0.000 0.279 161 K C -2.542 174.113 176.600 0.092 0.000 1.027 161 K CA -1.683 54.646 56.287 0.071 0.000 0.969 161 K CB -0.861 nan 32.500 nan 0.000 0.954 161 K HN 0.469 nan 8.250 nan 0.000 0.474 162 P HA 0.251 nan 4.420 nan 0.000 0.274 162 P C -0.481 176.848 177.300 0.048 0.000 1.260 162 P CA -0.587 62.548 63.100 0.059 0.000 0.793 162 P CB 0.473 32.201 31.700 0.047 0.000 1.048 163 L N -0.338 120.910 121.223 0.041 0.000 2.334 163 L HA 0.440 4.794 4.340 0.023 0.000 0.277 163 L C 1.238 178.124 176.870 0.028 0.000 1.075 163 L CA -0.539 54.321 54.840 0.033 0.000 0.804 163 L CB 0.750 42.828 42.059 0.030 0.000 1.174 163 L HN 0.508 nan 8.230 nan 0.000 0.438 164 E N 1.648 121.863 120.200 0.024 0.000 2.283 164 E HA 0.641 5.005 4.350 0.023 0.000 0.267 164 E C 0.276 176.887 176.600 0.019 0.000 1.045 164 E CA -0.035 56.377 56.400 0.021 0.000 0.884 164 E CB 1.449 31.159 29.700 0.018 0.000 1.106 164 E HN 1.001 nan 8.360 nan 0.000 0.408 165 G N -1.209 107.601 108.800 0.018 0.000 2.707 165 G HA2 0.434 4.407 3.960 0.023 0.000 0.686 165 G HA3 0.434 4.407 3.960 0.023 0.000 0.686 165 G C 0.560 175.470 174.900 0.017 0.000 1.315 165 G CA -0.111 44.999 45.100 0.016 0.000 0.832 165 G HN 1.898 nan 8.290 nan 0.000 0.573 166 A N -0.536 122.293 122.820 0.015 0.000 2.275 166 A HA 0.957 5.291 4.320 0.023 0.000 0.276 166 A C 1.288 178.881 177.584 0.015 0.000 1.232 166 A CA 1.228 53.274 52.037 0.015 0.000 0.814 166 A CB 0.250 nan 19.000 nan 0.000 1.145 166 A HN 2.776 nan 8.150 nan 0.000 0.508 167 G N -4.036 104.772 108.800 0.014 0.000 2.547 167 G HA2 0.648 4.622 3.960 0.023 0.000 0.291 167 G HA3 0.648 4.622 3.960 0.023 0.000 0.291 167 G C -0.656 174.251 174.900 0.012 0.000 1.471 167 G CA 0.411 45.519 45.100 0.013 0.000 0.798 167 G HN 1.631 nan 8.290 nan 0.000 0.504 168 S N 1.389 117.096 115.700 0.011 0.000 2.139 168 S HA 0.695 5.179 4.470 0.023 0.000 0.183 168 S C -1.823 172.783 174.600 0.011 0.000 1.473 168 S CA -1.228 56.978 58.200 0.010 0.000 1.263 168 S CB 0.226 nan 63.200 nan 0.000 1.170 168 S HN 0.498 nan 8.310 nan 0.000 0.430 169 P HA 0.219 nan 4.420 nan 0.000 0.271 169 P C 0.000 177.309 177.300 0.015 0.000 1.226 169 P CA -0.109 62.999 63.100 0.013 0.000 0.765 169 P CB 1.009 32.717 31.700 0.013 0.000 0.835 170 V N 4.615 124.539 119.914 0.016 0.000 2.539 170 V HA -0.108 4.026 4.120 0.023 0.000 0.294 170 V C 0.999 177.106 176.094 0.023 0.000 0.994 170 V CA 0.428 62.740 62.300 0.019 0.000 1.169 170 V CB -0.384 31.454 31.823 0.025 0.000 0.898 170 V HN 0.290 nan 8.190 nan 0.000 0.471 171 V N 6.239 126.165 119.914 0.020 0.000 2.465 171 V HA 0.510 4.644 4.120 0.023 0.000 0.279 171 V C 0.449 176.558 176.094 0.024 0.000 1.045 171 V CA 0.022 62.335 62.300 0.022 0.000 0.938 171 V CB 1.798 33.633 31.823 0.019 0.000 0.986 171 V HN 1.072 nan 8.190 nan 0.000 0.467 172 S N 4.605 120.324 115.700 0.031 0.000 2.634 172 S HA 0.631 5.115 4.470 0.023 0.000 0.296 172 S C -0.824 173.792 174.600 0.027 0.000 1.104 172 S CA -1.093 57.125 58.200 0.030 0.000 0.920 172 S CB 1.907 65.131 63.200 0.040 0.000 1.111 172 S HN 0.642 nan 8.310 nan 0.000 0.493 173 N N 0.054 118.767 118.700 0.021 0.000 2.404 173 N HA 0.733 5.487 4.740 0.023 0.000 0.297 173 N C -1.197 174.323 175.510 0.016 0.000 1.163 173 N CA -0.554 52.506 53.050 0.018 0.000 0.864 173 N CB 2.089 40.583 38.487 0.012 0.000 1.247 173 N HN 0.820 nan 8.380 nan 0.000 0.510 174 V N -1.710 118.211 119.914 0.013 0.000 3.000 174 V HA 0.412 4.546 4.120 0.023 0.000 0.300 174 V C -1.246 174.848 176.094 0.000 0.000 1.251 174 V CA -1.046 61.259 62.300 0.008 0.000 0.972 174 V CB 2.311 34.143 31.823 0.014 0.000 1.065 174 V HN 0.471 nan 8.190 nan 0.000 0.431 175 D N 2.801 123.200 120.400 -0.003 0.000 2.304 175 D HA 0.598 5.252 4.640 0.023 0.000 0.247 175 D C 0.520 176.811 176.300 -0.015 0.000 1.089 175 D CA 0.465 54.461 54.000 -0.007 0.000 0.910 175 D CB 2.140 42.937 40.800 -0.005 0.000 1.199 175 D HN 1.173 nan 8.370 nan 0.000 0.426 176 A N 3.126 125.932 122.820 -0.023 0.000 2.462 176 A HA 0.288 4.621 4.320 0.023 0.000 0.243 176 A C -2.057 175.512 177.584 -0.024 0.000 1.076 176 A CA -0.949 51.067 52.037 -0.035 0.000 0.773 176 A CB -0.279 18.690 19.000 -0.052 0.000 1.010 176 A HN 0.313 nan 8.150 nan 0.000 0.493 177 P HA 0.011 nan 4.420 nan 0.000 0.255 177 P C -0.289 177.001 177.300 -0.016 0.000 1.173 177 P CA 0.540 63.630 63.100 -0.016 0.000 0.780 177 P CB 0.062 31.754 31.700 -0.014 0.000 0.758 178 S N 2.499 118.191 115.700 -0.012 0.000 2.898 178 S HA 0.155 4.638 4.470 0.023 0.000 0.324 178 S C 0.385 174.978 174.600 -0.012 0.000 1.171 178 S CA -0.370 57.824 58.200 -0.011 0.000 1.288 178 S CB -0.659 62.537 63.200 -0.008 0.000 1.490 178 S HN 0.175 nan 8.310 nan 0.000 0.570 179 V N 3.137 123.042 119.914 -0.015 0.000 2.448 179 V HA 0.327 4.461 4.120 0.023 0.000 0.295 179 V C 0.103 176.186 176.094 -0.019 0.000 1.025 179 V CA -1.026 61.265 62.300 -0.015 0.000 0.859 179 V CB 1.681 33.495 31.823 -0.015 0.000 0.988 179 V HN 0.463 nan 8.190 nan 0.000 0.431 180 Q N 2.714 122.504 119.800 -0.016 0.000 2.281 180 Q HA 0.145 4.498 4.340 0.023 0.000 0.267 180 Q C 0.562 176.547 176.000 -0.024 0.000 1.053 180 Q CA 0.455 56.247 55.803 -0.018 0.000 0.905 180 Q CB 1.110 29.839 28.738 -0.015 0.000 1.195 180 Q HN 0.965 nan 8.270 nan 0.000 0.398 181 S N 3.698 119.378 115.700 -0.033 0.000 2.558 181 S HA -0.052 4.432 4.470 0.023 0.000 0.293 181 S C 0.783 175.363 174.600 -0.034 0.000 1.292 181 S CA 0.133 58.307 58.200 -0.043 0.000 1.063 181 S CB 0.409 63.571 63.200 -0.064 0.000 0.831 181 S HN 0.627 nan 8.310 nan 0.000 0.499 182 R N 2.366 122.848 120.500 -0.030 0.000 2.323 182 R HA 0.111 4.465 4.340 0.023 0.000 0.198 182 R C 0.645 176.929 176.300 -0.027 0.000 0.988 182 R CA 0.387 56.473 56.100 -0.023 0.000 1.041 182 R CB -0.140 30.151 30.300 -0.016 0.000 0.926 182 R HN 0.711 nan 8.270 nan 0.000 0.476 183 S N -0.994 114.683 115.700 -0.039 0.000 2.810 183 S HA 0.484 4.968 4.470 0.023 0.000 0.315 183 S C -0.723 173.848 174.600 -0.047 0.000 1.138 183 S CA -1.035 57.140 58.200 -0.041 0.000 0.889 183 S CB 2.139 65.313 63.200 -0.044 0.000 1.236 183 S HN -0.171 nan 8.310 nan 0.000 0.548 184 Q N 1.529 121.301 119.800 -0.046 0.000 2.275 184 Q HA 0.417 4.771 4.340 0.023 0.000 0.258 184 Q C -1.631 174.340 176.000 -0.049 0.000 0.960 184 Q CA -0.402 55.376 55.803 -0.042 0.000 0.801 184 Q CB 1.843 30.564 28.738 -0.029 0.000 1.302 184 Q HN 0.762 nan 8.270 nan 0.000 0.433 185 N N 2.390 121.059 118.700 -0.052 0.000 2.513 185 N HA 0.166 4.920 4.740 0.023 0.000 0.268 185 N C 0.495 175.973 175.510 -0.053 0.000 1.180 185 N CA 0.137 53.145 53.050 -0.069 0.000 0.948 185 N CB 1.538 39.985 38.487 -0.067 0.000 1.083 185 N HN 0.384 nan 8.380 nan 0.000 0.455 186 K N 0.964 121.319 120.400 -0.076 0.000 3.862 186 K HA 0.299 4.633 4.320 0.023 0.000 0.243 186 K C -0.335 176.226 176.600 -0.065 0.000 1.020 186 K CA -0.451 55.808 56.287 -0.046 0.000 1.799 186 K CB 0.076 32.554 32.500 -0.038 0.000 2.987 186 K HN 0.429 nan 8.250 nan 0.000 0.818 187 D N 0.529 120.895 120.400 -0.057 0.000 2.253 187 D HA 0.216 4.870 4.640 0.023 0.000 0.249 187 D C 0.123 176.342 176.300 -0.135 0.000 1.049 187 D CA -0.160 53.836 54.000 -0.006 0.000 0.929 187 D CB 0.497 41.328 40.800 0.051 0.000 1.176 187 D HN 0.108 nan 8.370 nan 0.000 0.437 188 Y N -0.114 120.198 120.300 0.019 0.000 2.285 188 Y HA 0.145 4.708 4.550 0.022 0.000 0.356 188 Y C 1.045 176.953 175.900 0.014 0.000 1.267 188 Y CA 0.068 58.178 58.100 0.017 0.000 1.574 188 Y CB 0.252 38.725 38.460 0.021 0.000 1.378 188 Y HN 0.006 nan 8.280 nan 0.000 0.679 189 V N 0.000 120.002 119.914 0.146 0.000 2.409 189 V HA 0.000 4.134 4.120 0.023 0.000 0.244 189 V CA 0.000 62.352 62.300 0.086 0.000 1.235 189 V CB 0.000 31.848 31.823 0.041 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556