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 1xg0_1_C DATA FIRST_RESID 3 DATA SEQUENCE DAFSRVVTXA DSKAAYVGGA DLQALKKFIS EGNKRLDSVN SIVSNASCIV DATA SEQUENCE SDAVSGMICE NPSLISPSGX CYTNRRMAAC LRDGEIILRY VSYALLSGDA DATA SEQUENCE SVLEDRCLNG LKETYSSLGV PANSNARAVS IMKACAVAFV NNTASQKKLS DATA SEQUENCE TPQGDCSGLA SEVGGYFDKV TAAIS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.297 176.300 -0.005 0.000 2.045 3 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 3 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 4 A N 0.731 123.508 122.820 -0.072 0.000 1.902 4 A HA -0.037 4.283 4.320 0.001 0.000 0.217 4 A C 1.990 179.641 177.584 0.112 0.000 1.181 4 A CA 1.318 53.335 52.037 -0.032 0.000 0.623 4 A CB -1.087 17.847 19.000 -0.110 0.000 0.818 4 A HN 0.291 nan 8.150 nan 0.000 0.443 5 F N 0.125 120.114 119.950 0.065 0.000 2.206 5 F HA -0.132 4.395 4.527 0.000 0.000 0.298 5 F C 2.807 178.636 175.800 0.048 0.000 1.090 5 F CA 0.682 58.729 58.000 0.079 0.000 1.323 5 F CB -0.148 38.981 39.000 0.214 0.000 1.028 5 F HN 0.153 nan 8.300 nan 0.000 0.492 6 S N 0.323 116.170 115.700 0.245 0.000 2.370 6 S HA -0.182 4.288 4.470 0.001 0.000 0.226 6 S C 1.871 176.511 174.600 0.068 0.000 1.033 6 S CA 1.091 59.376 58.200 0.141 0.000 1.011 6 S CB -0.336 62.928 63.200 0.106 0.000 0.852 6 S HN 0.337 nan 8.310 nan 0.000 0.457 7 R N 0.468 121.006 120.500 0.063 0.000 2.091 7 R HA -0.066 4.274 4.340 0.001 0.000 0.238 7 R C 2.225 178.534 176.300 0.017 0.000 1.136 7 R CA 1.392 57.512 56.100 0.035 0.000 0.959 7 R CB -0.703 29.619 30.300 0.036 0.000 0.856 7 R HN 0.261 nan 8.270 nan 0.000 0.437 8 V N 0.947 120.875 119.914 0.024 0.000 2.307 8 V HA -0.192 3.928 4.120 0.001 0.000 0.245 8 V C 2.371 178.413 176.094 -0.087 0.000 1.045 8 V CA 1.911 64.196 62.300 -0.025 0.000 1.024 8 V CB -0.352 31.458 31.823 -0.022 0.000 0.651 8 V HN 0.316 nan 8.190 nan 0.000 0.449 9 V N -1.103 118.732 119.914 -0.133 0.000 3.041 9 V HA 0.037 4.157 4.120 0.001 0.000 0.260 9 V C 1.181 177.203 176.094 -0.119 0.000 1.105 9 V CA 1.204 63.359 62.300 -0.241 0.000 1.125 9 V CB -1.230 30.262 31.823 -0.551 0.000 0.730 9 V HN 0.663 nan 8.190 nan 0.000 0.479 13 D N 0.418 120.820 120.400 0.004 0.000 2.233 13 D HA 0.558 5.198 4.640 0.001 0.000 0.240 13 D C 0.769 177.070 176.300 0.002 0.000 1.074 13 D CA 0.546 54.551 54.000 0.009 0.000 0.838 13 D CB 1.980 42.792 40.800 0.020 0.000 1.124 13 D HN 0.085 nan 8.370 nan 0.000 0.475 14 S N 2.729 118.431 115.700 0.004 0.000 2.414 14 S HA -0.031 4.440 4.470 0.001 0.000 0.227 14 S C 0.767 175.367 174.600 -0.000 0.000 1.022 14 S CA 0.499 58.697 58.200 -0.003 0.000 0.958 14 S CB 0.097 63.297 63.200 0.001 0.000 0.797 14 S HN 0.553 nan 8.310 nan 0.000 0.493 15 K N 0.881 121.292 120.400 0.019 0.000 2.118 15 K HA 0.669 4.990 4.320 0.001 0.000 0.264 15 K C -0.094 176.521 176.600 0.025 0.000 1.000 15 K CA -0.500 55.810 56.287 0.040 0.000 0.929 15 K CB 0.998 33.544 32.500 0.077 0.000 1.021 15 K HN 0.075 nan 8.250 nan 0.000 0.463 16 A N 1.477 124.299 122.820 0.002 0.000 2.466 16 A HA 0.385 4.706 4.320 0.001 0.000 0.238 16 A C -0.056 177.465 177.584 -0.105 0.000 1.074 16 A CA -0.028 51.926 52.037 -0.138 0.000 0.774 16 A CB -0.076 18.714 19.000 -0.349 0.000 1.015 16 A HN 0.878 nan 8.150 nan 0.000 0.498 17 A N 0.852 123.599 122.820 -0.122 0.000 2.290 17 A HA 0.615 4.935 4.320 0.001 0.000 0.310 17 A C -1.131 176.400 177.584 -0.087 0.000 1.202 17 A CA -0.268 51.795 52.037 0.045 0.000 0.837 17 A CB 0.056 19.223 19.000 0.278 0.000 1.139 17 A HN 0.702 nan 8.150 nan 0.000 0.509 18 Y N 2.045 122.422 120.300 0.128 0.000 2.464 18 Y HA 0.415 4.965 4.550 0.001 0.000 0.326 18 Y C -0.158 175.799 175.900 0.096 0.000 0.969 18 Y CA -0.521 57.641 58.100 0.104 0.000 1.270 18 Y CB 1.754 40.248 38.460 0.057 0.000 1.103 18 Y HN 0.334 nan 8.280 nan 0.000 0.491 19 V N 3.756 123.810 119.914 0.234 0.000 2.277 19 V HA 0.751 4.872 4.120 0.001 0.000 0.269 19 V C 0.345 176.511 176.094 0.120 0.000 1.036 19 V CA -0.370 62.015 62.300 0.142 0.000 0.821 19 V CB 0.727 32.614 31.823 0.106 0.000 1.052 19 V HN 0.863 nan 8.190 nan 0.000 0.462 20 G N 2.082 110.935 108.800 0.088 0.000 2.680 20 G HA2 0.748 4.709 3.960 0.001 0.000 0.290 20 G HA3 0.748 4.709 3.960 0.001 0.000 0.290 20 G C 0.197 175.117 174.900 0.033 0.000 1.355 20 G CA 0.148 45.286 45.100 0.065 0.000 0.903 20 G HN 1.178 nan 8.290 nan 0.000 0.474 21 G N -0.045 108.768 108.800 0.022 0.000 2.574 21 G HA2 0.111 4.071 3.960 0.001 0.000 0.286 21 G HA3 0.111 4.071 3.960 0.001 0.000 0.286 21 G C 1.636 176.533 174.900 -0.005 0.000 1.212 21 G CA 1.754 46.858 45.100 0.007 0.000 0.979 21 G HN 1.994 nan 8.290 nan 0.000 0.557 22 A N -1.032 121.781 122.820 -0.010 0.000 1.978 22 A HA -0.015 4.306 4.320 0.001 0.000 0.220 22 A C 2.029 179.592 177.584 -0.035 0.000 1.170 22 A CA 2.642 54.664 52.037 -0.023 0.000 0.636 22 A CB -0.583 18.405 19.000 -0.020 0.000 0.810 22 A HN 0.677 nan 8.150 nan 0.000 0.448 23 D N -0.563 119.823 120.400 -0.023 0.000 2.144 23 D HA -0.119 4.522 4.640 0.001 0.000 0.199 23 D C 1.811 178.081 176.300 -0.049 0.000 0.984 23 D CA 1.263 55.242 54.000 -0.036 0.000 0.834 23 D CB -0.331 40.458 40.800 -0.020 0.000 0.955 23 D HN 0.410 nan 8.370 nan 0.000 0.465 24 L N 0.824 122.034 121.223 -0.022 0.000 2.109 24 L HA -0.107 4.233 4.340 0.001 0.000 0.207 24 L C 2.227 179.070 176.870 -0.044 0.000 1.086 24 L CA 1.608 56.440 54.840 -0.013 0.000 0.760 24 L CB -0.645 41.426 42.059 0.019 0.000 0.910 24 L HN -0.050 nan 8.230 nan 0.000 0.437 25 Q N -0.489 119.279 119.800 -0.053 0.000 2.061 25 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 25 Q C 2.101 178.014 176.000 -0.144 0.000 0.984 25 Q CA 2.170 57.925 55.803 -0.078 0.000 0.846 25 Q CB -0.230 28.469 28.738 -0.064 0.000 0.902 25 Q HN 0.662 nan 8.270 nan 0.000 0.421 26 A N 0.641 123.360 122.820 -0.168 0.000 1.898 26 A HA -0.163 4.157 4.320 0.001 0.000 0.216 26 A C 1.992 179.340 177.584 -0.393 0.000 1.181 26 A CA 1.268 53.121 52.037 -0.307 0.000 0.620 26 A CB -0.751 18.120 19.000 -0.215 0.000 0.819 26 A HN 0.501 nan 8.150 nan 0.000 0.442 27 L N 0.037 121.143 121.223 -0.195 0.000 2.012 27 L HA -0.164 4.177 4.340 0.001 0.000 0.210 27 L C 2.065 178.875 176.870 -0.101 0.000 1.073 27 L CA 2.290 57.065 54.840 -0.109 0.000 0.748 27 L CB -0.441 41.590 42.059 -0.047 0.000 0.891 27 L HN 0.329 nan 8.230 nan 0.000 0.431 28 K N -0.634 119.704 120.400 -0.104 0.000 2.442 28 K HA -0.110 4.211 4.320 0.001 0.000 0.198 28 K C 1.799 178.333 176.600 -0.109 0.000 1.042 28 K CA 0.802 57.049 56.287 -0.066 0.000 0.958 28 K CB -0.026 32.449 32.500 -0.042 0.000 0.766 28 K HN 0.390 nan 8.250 nan 0.000 0.474 29 K N -0.389 119.855 120.400 -0.261 0.000 2.418 29 K HA 0.008 4.329 4.320 0.001 0.000 0.195 29 K C 0.722 177.234 176.600 -0.148 0.000 1.035 29 K CA 0.579 56.695 56.287 -0.285 0.000 1.003 29 K CB 0.254 32.450 32.500 -0.507 0.000 0.793 29 K HN 0.036 nan 8.250 nan 0.000 0.494 30 F N 0.583 120.530 119.950 -0.005 0.000 2.704 30 F HA 0.267 4.795 4.527 0.002 0.000 0.304 30 F C 0.854 176.656 175.800 0.003 0.000 1.094 30 F CA -0.958 57.040 58.000 -0.005 0.000 1.275 30 F CB 0.159 39.150 39.000 -0.015 0.000 1.073 30 F HN -0.141 nan 8.300 nan 0.000 0.586 31 I N -1.569 119.100 120.570 0.165 0.000 2.603 31 I HA 0.590 4.760 4.170 0.001 0.000 0.300 31 I C 0.284 176.446 176.117 0.074 0.000 1.017 31 I CA -1.095 60.269 61.300 0.106 0.000 1.098 31 I CB 1.859 39.909 38.000 0.085 0.000 1.279 31 I HN -0.060 nan 8.210 nan 0.000 0.437 32 S N 2.778 118.516 115.700 0.065 0.000 2.576 32 S HA 0.187 4.657 4.470 0.001 0.000 0.276 32 S C 0.270 174.893 174.600 0.039 0.000 1.339 32 S CA -0.254 57.975 58.200 0.049 0.000 1.039 32 S CB 0.606 63.833 63.200 0.044 0.000 0.902 32 S HN 0.871 nan 8.310 nan 0.000 0.516 33 E N 0.617 120.835 120.200 0.030 0.000 2.228 33 E HA -0.214 4.136 4.350 0.001 0.000 0.213 33 E C 1.098 177.714 176.600 0.025 0.000 1.282 33 E CA 0.287 56.702 56.400 0.025 0.000 0.707 33 E CB -1.998 27.718 29.700 0.026 0.000 1.150 33 E HN 0.929 nan 8.360 nan 0.000 0.362 34 G N 1.491 110.303 108.800 0.021 0.000 2.491 34 G HA2 -0.346 3.614 3.960 0.001 0.000 0.218 34 G HA3 -0.346 3.614 3.960 0.001 0.000 0.218 34 G C 1.275 176.188 174.900 0.022 0.000 1.180 34 G CA 1.072 46.184 45.100 0.021 0.000 0.774 34 G HN 0.277 nan 8.290 nan 0.000 0.562 35 N N 0.794 119.504 118.700 0.016 0.000 2.084 35 N HA -0.072 4.669 4.740 0.001 0.000 0.190 35 N C 2.225 177.748 175.510 0.023 0.000 1.030 35 N CA 1.195 54.256 53.050 0.017 0.000 0.849 35 N CB -0.323 38.171 38.487 0.012 0.000 1.012 35 N HN 0.377 nan 8.380 nan 0.000 0.423 36 K N 0.807 121.221 120.400 0.023 0.000 2.063 36 K HA -0.111 4.209 4.320 0.001 0.000 0.208 36 K C 2.159 178.779 176.600 0.034 0.000 1.048 36 K CA 0.903 57.207 56.287 0.028 0.000 0.928 36 K CB -0.084 32.432 32.500 0.027 0.000 0.713 36 K HN 0.138 nan 8.250 nan 0.000 0.442 37 R N 1.211 121.732 120.500 0.035 0.000 2.081 37 R HA -0.102 4.238 4.340 0.001 0.000 0.235 37 R C 2.145 178.467 176.300 0.036 0.000 1.131 37 R CA 1.198 57.322 56.100 0.040 0.000 0.960 37 R CB -0.178 30.147 30.300 0.041 0.000 0.856 37 R HN 0.142 nan 8.270 nan 0.000 0.436 38 L N 0.481 121.724 121.223 0.032 0.000 2.093 38 L HA -0.163 4.178 4.340 0.001 0.000 0.208 38 L C 1.950 178.835 176.870 0.026 0.000 1.085 38 L CA 1.036 55.893 54.840 0.028 0.000 0.755 38 L CB -0.528 41.550 42.059 0.032 0.000 0.904 38 L HN 0.232 nan 8.230 nan 0.000 0.435 39 D N -0.086 120.332 120.400 0.029 0.000 2.123 39 D HA -0.149 4.491 4.640 0.001 0.000 0.196 39 D C 2.372 178.697 176.300 0.041 0.000 0.992 39 D CA 1.448 55.467 54.000 0.032 0.000 0.833 39 D CB 0.019 40.840 40.800 0.035 0.000 0.954 39 D HN 0.170 nan 8.370 nan 0.000 0.455 40 S N 0.097 115.826 115.700 0.049 0.000 2.359 40 S HA -0.117 4.354 4.470 0.001 0.000 0.224 40 S C 2.362 176.998 174.600 0.060 0.000 1.035 40 S CA 0.685 58.924 58.200 0.066 0.000 1.018 40 S CB -0.292 62.950 63.200 0.070 0.000 0.876 40 S HN 0.086 nan 8.310 nan 0.000 0.448 41 V N 2.678 122.616 119.914 0.038 0.000 2.295 41 V HA -0.173 3.948 4.120 0.001 0.000 0.246 41 V C 2.356 178.449 176.094 -0.001 0.000 1.049 41 V CA 1.877 64.188 62.300 0.018 0.000 1.024 41 V CB -0.845 30.975 31.823 -0.005 0.000 0.648 41 V HN 0.422 nan 8.190 nan 0.000 0.447 42 N N 0.668 119.367 118.700 -0.003 0.000 2.166 42 N HA -0.160 4.581 4.740 0.001 0.000 0.186 42 N C 2.059 177.543 175.510 -0.044 0.000 1.019 42 N CA 1.774 54.811 53.050 -0.022 0.000 0.856 42 N CB -0.283 38.198 38.487 -0.010 0.000 0.993 42 N HN 0.604 nan 8.380 nan 0.000 0.426 43 S N -0.624 115.069 115.700 -0.011 0.000 2.419 43 S HA -0.060 4.411 4.470 0.001 0.000 0.233 43 S C 2.006 176.501 174.600 -0.175 0.000 1.016 43 S CA 0.766 58.952 58.200 -0.024 0.000 0.974 43 S CB -0.424 62.849 63.200 0.121 0.000 0.786 43 S HN 0.363 nan 8.310 nan 0.000 0.492 44 I N 0.722 121.244 120.570 -0.081 0.000 2.364 44 I HA -0.017 4.154 4.170 0.001 0.000 0.241 44 I C 2.466 178.499 176.117 -0.141 0.000 1.082 44 I CA 0.618 61.860 61.300 -0.096 0.000 1.401 44 I CB -0.428 37.610 38.000 0.063 0.000 1.126 44 I HN 0.161 nan 8.210 nan 0.000 0.429 45 V N 1.106 120.968 119.914 -0.086 0.000 2.343 45 V HA -0.267 3.854 4.120 0.001 0.000 0.247 45 V C 2.629 178.658 176.094 -0.109 0.000 1.051 45 V CA 2.328 64.579 62.300 -0.082 0.000 1.036 45 V CB -0.842 30.941 31.823 -0.066 0.000 0.654 45 V HN 0.609 nan 8.190 nan 0.000 0.451 46 S N -0.042 115.582 115.700 -0.128 0.000 2.481 46 S HA -0.082 4.388 4.470 0.001 0.000 0.231 46 S C 1.352 175.850 174.600 -0.171 0.000 0.996 46 S CA 1.101 59.228 58.200 -0.123 0.000 0.942 46 S CB -0.386 62.756 63.200 -0.097 0.000 0.768 46 S HN 0.659 nan 8.310 nan 0.000 0.520 47 N N 0.907 119.435 118.700 -0.287 0.000 2.214 47 N HA 0.400 5.141 4.740 0.001 0.000 0.214 47 N C 1.324 176.699 175.510 -0.225 0.000 1.132 47 N CA 0.648 53.478 53.050 -0.366 0.000 0.856 47 N CB 0.585 38.516 38.487 -0.927 0.000 1.020 47 N HN 0.522 nan 8.380 nan 0.000 0.509 48 A N 0.551 123.289 122.820 -0.137 0.000 1.933 48 A HA -0.098 4.223 4.320 0.001 0.000 0.218 48 A C 2.318 179.888 177.584 -0.024 0.000 1.175 48 A CA 1.515 53.515 52.037 -0.060 0.000 0.628 48 A CB -0.298 18.677 19.000 -0.042 0.000 0.814 48 A HN 0.204 nan 8.150 nan 0.000 0.444 49 S N -1.338 114.345 115.700 -0.029 0.000 2.383 49 S HA -0.178 4.292 4.470 0.001 0.000 0.227 49 S C 1.956 176.562 174.600 0.011 0.000 1.026 49 S CA 1.110 59.306 58.200 -0.006 0.000 0.981 49 S CB -0.802 62.393 63.200 -0.009 0.000 0.818 49 S HN 0.744 nan 8.310 nan 0.000 0.472 50 C N 1.594 120.901 119.300 0.011 0.000 2.440 50 C HA 0.093 4.553 4.460 0.001 0.000 0.278 50 C C 2.413 177.446 174.990 0.072 0.000 1.295 50 C CA 0.167 59.213 59.018 0.046 0.000 1.738 50 C CB -1.460 26.322 27.740 0.070 0.000 1.987 50 C HN 0.563 nan 8.230 nan 0.000 0.492 51 I N 0.248 120.863 120.570 0.077 0.000 2.142 51 I HA -0.178 3.993 4.170 0.001 0.000 0.240 51 I C 2.472 178.638 176.117 0.081 0.000 1.078 51 I CA 1.636 63.003 61.300 0.111 0.000 1.343 51 I CB -0.562 37.511 38.000 0.121 0.000 1.046 51 I HN 0.154 nan 8.210 nan 0.000 0.405 52 V N -0.107 119.845 119.914 0.064 0.000 2.307 52 V HA -0.290 3.831 4.120 0.001 0.000 0.245 52 V C 2.610 178.732 176.094 0.046 0.000 1.045 52 V CA 2.204 64.540 62.300 0.059 0.000 1.024 52 V CB -0.582 31.271 31.823 0.050 0.000 0.651 52 V HN 0.473 nan 8.190 nan 0.000 0.449 53 S N -0.101 115.623 115.700 0.039 0.000 2.359 53 S HA -0.291 4.179 4.470 0.001 0.000 0.224 53 S C 1.884 176.504 174.600 0.032 0.000 1.035 53 S CA 2.252 60.471 58.200 0.031 0.000 1.018 53 S CB -0.473 62.744 63.200 0.028 0.000 0.876 53 S HN 0.716 nan 8.310 nan 0.000 0.448 54 D N 0.429 120.853 120.400 0.040 0.000 2.144 54 D HA 0.018 4.658 4.640 0.001 0.000 0.199 54 D C 2.012 178.329 176.300 0.027 0.000 0.984 54 D CA 1.350 55.371 54.000 0.035 0.000 0.834 54 D CB -0.407 40.421 40.800 0.046 0.000 0.955 54 D HN 0.458 nan 8.370 nan 0.000 0.465 55 A N -0.303 122.536 122.820 0.033 0.000 1.873 55 A HA -0.079 4.242 4.320 0.001 0.000 0.215 55 A C 2.457 180.054 177.584 0.022 0.000 1.186 55 A CA 1.440 53.492 52.037 0.026 0.000 0.616 55 A CB -0.732 18.291 19.000 0.038 0.000 0.823 55 A HN 0.203 nan 8.150 nan 0.000 0.442 56 V N -0.550 119.379 119.914 0.025 0.000 2.358 56 V HA -0.174 3.946 4.120 0.001 0.000 0.246 56 V C 2.775 178.878 176.094 0.015 0.000 1.047 56 V CA 2.173 64.485 62.300 0.019 0.000 1.035 56 V CB -0.636 31.200 31.823 0.022 0.000 0.658 56 V HN 0.639 nan 8.190 nan 0.000 0.452 57 S N 0.421 116.131 115.700 0.016 0.000 2.368 57 S HA -0.130 4.341 4.470 0.001 0.000 0.225 57 S C 2.041 176.647 174.600 0.010 0.000 1.030 57 S CA 1.791 59.999 58.200 0.014 0.000 0.999 57 S CB -0.510 62.699 63.200 0.015 0.000 0.844 57 S HN 0.642 nan 8.310 nan 0.000 0.459 58 G N 1.180 109.985 108.800 0.008 0.000 2.403 58 G HA2 -0.140 3.820 3.960 0.001 0.000 0.216 58 G HA3 -0.140 3.820 3.960 0.001 0.000 0.216 58 G C 1.448 176.348 174.900 0.001 0.000 1.154 58 G CA 0.803 45.905 45.100 0.003 0.000 0.784 58 G HN 0.539 nan 8.290 nan 0.000 0.538 59 M N 0.081 119.682 119.600 0.002 0.000 2.082 59 M HA -0.072 4.409 4.480 0.001 0.000 0.258 59 M C 2.405 178.705 176.300 0.000 0.000 1.069 59 M CA 1.642 56.942 55.300 -0.000 0.000 1.102 59 M CB -0.235 32.364 32.600 -0.001 0.000 1.336 59 M HN 0.253 nan 8.290 nan 0.000 0.404 60 I N 0.212 120.785 120.570 0.004 0.000 2.286 60 I HA -0.287 3.884 4.170 0.001 0.000 0.245 60 I C 2.848 178.969 176.117 0.006 0.000 1.104 60 I CA 1.111 62.415 61.300 0.007 0.000 1.397 60 I CB -0.569 37.439 38.000 0.013 0.000 1.072 60 I HN 0.626 nan 8.210 nan 0.000 0.417 61 C N 0.058 119.361 119.300 0.005 0.000 2.432 61 C HA -0.042 4.418 4.460 0.001 0.000 0.280 61 C C 2.227 177.217 174.990 0.001 0.000 1.353 61 C CA 0.253 59.273 59.018 0.004 0.000 1.766 61 C CB -1.246 26.496 27.740 0.003 0.000 1.924 61 C HN 0.453 nan 8.230 nan 0.000 0.509 62 E N 0.942 121.142 120.200 -0.001 0.000 2.358 62 E HA -0.025 4.326 4.350 0.001 0.000 0.195 62 E C 0.200 176.797 176.600 -0.004 0.000 1.010 62 E CA 0.543 56.941 56.400 -0.003 0.000 0.856 62 E CB -0.061 29.636 29.700 -0.005 0.000 0.795 62 E HN 0.687 nan 8.360 nan 0.000 0.504 63 N N -0.294 118.404 118.700 -0.003 0.000 2.751 63 N HA 0.116 4.857 4.740 0.001 0.000 0.234 63 N C -2.542 172.967 175.510 -0.001 0.000 1.403 63 N CA -1.605 51.443 53.050 -0.004 0.000 0.747 63 N CB 1.003 39.486 38.487 -0.006 0.000 1.326 63 N HN -0.247 nan 8.380 nan 0.000 0.532 64 P HA -0.085 nan 4.420 nan 0.000 0.225 64 P C 1.264 178.566 177.300 0.003 0.000 1.148 64 P CA 0.957 64.060 63.100 0.005 0.000 0.779 64 P CB 0.219 31.921 31.700 0.004 0.000 0.780 65 S N -0.721 114.975 115.700 -0.007 0.000 2.440 65 S HA -0.163 4.308 4.470 0.001 0.000 0.238 65 S C 1.800 176.393 174.600 -0.012 0.000 1.010 65 S CA 0.986 59.176 58.200 -0.017 0.000 0.972 65 S CB -1.649 61.538 63.200 -0.023 0.000 0.774 65 S HN 0.121 nan 8.310 nan 0.000 0.501 66 L N 0.904 122.128 121.223 0.001 0.000 2.187 66 L HA 0.037 4.378 4.340 0.001 0.000 0.213 66 L C 2.121 179.018 176.870 0.045 0.000 1.100 66 L CA 1.369 56.218 54.840 0.013 0.000 0.765 66 L CB -0.542 41.523 42.059 0.010 0.000 0.904 66 L HN 0.575 nan 8.230 nan 0.000 0.437 67 I N -4.269 116.335 120.570 0.057 0.000 4.025 67 I HA 0.214 4.385 4.170 0.001 0.000 0.336 67 I C 1.147 177.346 176.117 0.137 0.000 1.390 67 I CA -0.478 60.898 61.300 0.126 0.000 1.099 67 I CB -0.019 38.042 38.000 0.101 0.000 1.049 67 I HN 0.043 nan 8.210 nan 0.000 0.394 68 S N 1.356 117.056 115.700 0.001 0.000 2.608 68 S HA 0.383 4.854 4.470 0.001 0.000 0.261 68 S C -1.564 172.749 174.600 -0.478 0.000 1.314 68 S CA -0.763 57.357 58.200 -0.135 0.000 0.992 68 S CB 0.493 63.622 63.200 -0.118 0.000 0.935 68 S HN -0.035 nan 8.310 nan 0.000 0.564 69 P HA -0.023 nan 4.420 nan 0.000 0.222 69 P C 1.192 178.099 177.300 -0.656 0.000 1.147 69 P CA 1.220 63.476 63.100 -1.407 0.000 0.790 69 P CB -0.134 31.102 31.700 -0.774 0.000 0.780 70 S N -2.370 113.130 115.700 -0.333 0.000 2.575 70 S HA 0.252 4.723 4.470 0.001 0.000 0.215 70 S C 1.185 175.730 174.600 -0.091 0.000 0.966 70 S CA -0.169 57.935 58.200 -0.160 0.000 0.911 70 S CB -0.703 62.432 63.200 -0.108 0.000 0.780 70 S HN 0.082 nan 8.310 nan 0.000 0.514 74 Y N 3.658 123.956 120.300 -0.003 0.000 2.497 74 Y HA 0.448 4.999 4.550 0.001 0.000 0.334 74 Y C 0.961 176.862 175.900 0.001 0.000 1.199 74 Y CA 2.358 60.457 58.100 -0.001 0.000 1.425 74 Y CB 0.510 38.970 38.460 -0.001 0.000 1.291 74 Y HN 0.701 nan 8.280 nan 0.000 0.562 75 T N 2.104 116.393 114.554 -0.441 0.000 0.541 75 T HA -0.205 4.146 4.350 0.001 0.000 0.774 75 T C 0.290 174.896 174.700 -0.156 0.000 0.992 75 T CA -0.105 61.793 62.100 -0.337 0.000 4.077 75 T CB -0.762 67.988 68.868 -0.196 0.000 2.303 75 T HN 0.797 nan 8.240 nan 0.000 0.398 76 N N 1.447 120.067 118.700 -0.133 0.000 2.149 76 N HA -0.118 4.623 4.740 0.001 0.000 0.188 76 N C 1.992 177.476 175.510 -0.044 0.000 1.019 76 N CA 1.784 54.789 53.050 -0.074 0.000 0.857 76 N CB -0.504 37.945 38.487 -0.063 0.000 0.997 76 N HN 0.707 nan 8.380 nan 0.000 0.426 77 R N 1.266 121.740 120.500 -0.042 0.000 2.083 77 R HA -0.016 4.324 4.340 0.001 0.000 0.237 77 R C 2.104 178.401 176.300 -0.004 0.000 1.137 77 R CA 1.288 57.377 56.100 -0.018 0.000 0.951 77 R CB 0.050 30.341 30.300 -0.014 0.000 0.851 77 R HN 0.202 nan 8.270 nan 0.000 0.434 78 R N -0.313 120.185 120.500 -0.003 0.000 2.073 78 R HA -0.105 4.236 4.340 0.001 0.000 0.229 78 R C 2.333 178.641 176.300 0.013 0.000 1.120 78 R CA 1.516 57.626 56.100 0.016 0.000 0.967 78 R CB -0.345 29.975 30.300 0.033 0.000 0.862 78 R HN 0.217 nan 8.270 nan 0.000 0.436 79 M N 1.081 120.682 119.600 0.003 0.000 2.108 79 M HA -0.126 4.355 4.480 0.001 0.000 0.261 79 M C 2.124 178.429 176.300 0.008 0.000 1.066 79 M CA 1.874 57.177 55.300 0.005 0.000 1.107 79 M CB -0.310 32.288 32.600 -0.004 0.000 1.356 79 M HN 0.136 nan 8.290 nan 0.000 0.406 80 A N -0.179 122.643 122.820 0.003 0.000 1.883 80 A HA -0.009 4.312 4.320 0.001 0.000 0.217 80 A C 2.404 179.999 177.584 0.019 0.000 1.186 80 A CA 2.271 54.313 52.037 0.008 0.000 0.624 80 A CB -1.536 17.466 19.000 0.002 0.000 0.822 80 A HN 0.684 nan 8.150 nan 0.000 0.444 81 A N -1.238 121.596 122.820 0.024 0.000 1.933 81 A HA -0.202 4.119 4.320 0.001 0.000 0.218 81 A C 2.412 180.024 177.584 0.046 0.000 1.175 81 A CA 1.751 53.811 52.037 0.039 0.000 0.628 81 A CB -1.368 17.659 19.000 0.045 0.000 0.814 81 A HN 0.830 nan 8.150 nan 0.000 0.444 82 C N -0.590 118.729 119.300 0.031 0.000 2.453 82 C HA 0.014 4.474 4.460 0.001 0.000 0.277 82 C C 2.608 177.618 174.990 0.033 0.000 1.262 82 C CA 1.074 60.106 59.018 0.024 0.000 1.718 82 C CB -1.579 26.164 27.740 0.006 0.000 2.031 82 C HN 0.585 nan 8.230 nan 0.000 0.480 83 L N 0.819 122.059 121.223 0.028 0.000 2.042 83 L HA -0.173 4.168 4.340 0.001 0.000 0.210 83 L C 3.019 179.912 176.870 0.038 0.000 1.076 83 L CA 2.155 57.013 54.840 0.030 0.000 0.749 83 L CB -0.849 41.222 42.059 0.021 0.000 0.893 83 L HN 0.426 nan 8.230 nan 0.000 0.432 84 R N 0.280 120.803 120.500 0.038 0.000 2.083 84 R HA -0.207 4.134 4.340 0.001 0.000 0.237 84 R C 1.841 178.180 176.300 0.065 0.000 1.137 84 R CA 2.256 58.382 56.100 0.043 0.000 0.951 84 R CB -0.271 30.053 30.300 0.040 0.000 0.851 84 R HN 0.305 nan 8.270 nan 0.000 0.434 85 D N -0.548 119.902 120.400 0.083 0.000 2.144 85 D HA -0.086 4.555 4.640 0.001 0.000 0.199 85 D C 1.728 178.098 176.300 0.117 0.000 0.984 85 D CA 1.479 55.552 54.000 0.122 0.000 0.834 85 D CB -0.565 40.337 40.800 0.170 0.000 0.955 85 D HN 0.519 nan 8.370 nan 0.000 0.465 86 G N 0.535 109.390 108.800 0.091 0.000 2.440 86 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 86 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 86 G C 1.462 176.421 174.900 0.098 0.000 1.154 86 G CA 0.947 46.105 45.100 0.096 0.000 0.767 86 G HN 0.362 nan 8.290 nan 0.000 0.552 87 E N 0.045 120.289 120.200 0.073 0.000 2.072 87 E HA -0.087 4.264 4.350 0.001 0.000 0.191 87 E C 2.506 179.140 176.600 0.057 0.000 0.985 87 E CA 0.634 57.066 56.400 0.054 0.000 0.801 87 E CB -0.197 29.521 29.700 0.030 0.000 0.750 87 E HN 0.523 nan 8.360 nan 0.000 0.452 88 I N 0.882 121.500 120.570 0.081 0.000 2.127 88 I HA -0.319 3.852 4.170 0.001 0.000 0.241 88 I C 2.446 178.681 176.117 0.195 0.000 1.075 88 I CA 1.169 62.543 61.300 0.123 0.000 1.334 88 I CB -0.260 37.834 38.000 0.157 0.000 1.040 88 I HN 0.221 nan 8.210 nan 0.000 0.405 89 I N -0.008 120.665 120.570 0.172 0.000 2.163 89 I HA -0.312 3.859 4.170 0.001 0.000 0.243 89 I C 2.509 178.695 176.117 0.116 0.000 1.085 89 I CA 1.240 62.638 61.300 0.162 0.000 1.347 89 I CB -0.297 37.793 38.000 0.150 0.000 1.044 89 I HN 0.237 nan 8.210 nan 0.000 0.408 90 L N 0.897 122.187 121.223 0.110 0.000 2.083 90 L HA -0.196 4.144 4.340 0.001 0.000 0.209 90 L C 2.581 179.464 176.870 0.021 0.000 1.083 90 L CA 1.779 56.672 54.840 0.087 0.000 0.752 90 L CB -0.570 41.566 42.059 0.127 0.000 0.899 90 L HN 0.065 nan 8.230 nan 0.000 0.433 91 R N -2.115 118.385 120.500 -0.000 0.000 2.081 91 R HA -0.191 4.150 4.340 0.001 0.000 0.235 91 R C 2.233 178.462 176.300 -0.120 0.000 1.131 91 R CA 1.997 58.042 56.100 -0.092 0.000 0.960 91 R CB -0.564 29.634 30.300 -0.171 0.000 0.856 91 R HN 0.356 nan 8.270 nan 0.000 0.436 92 Y N -0.137 120.135 120.300 -0.047 0.000 2.242 92 Y HA -0.184 4.367 4.550 0.001 0.000 0.291 92 Y C 2.309 178.145 175.900 -0.107 0.000 1.137 92 Y CA 1.024 59.095 58.100 -0.049 0.000 1.181 92 Y CB -0.257 38.167 38.460 -0.059 0.000 0.989 92 Y HN -0.160 nan 8.280 nan 0.000 0.527 93 V N -1.207 118.685 119.914 -0.036 0.000 2.343 93 V HA -0.288 3.832 4.120 0.001 0.000 0.247 93 V C 2.225 178.227 176.094 -0.152 0.000 1.051 93 V CA 2.135 64.307 62.300 -0.213 0.000 1.036 93 V CB -0.812 30.690 31.823 -0.535 0.000 0.654 93 V HN 0.332 nan 8.190 nan 0.000 0.451 94 S N -1.215 114.438 115.700 -0.078 0.000 2.382 94 S HA -0.228 4.243 4.470 0.001 0.000 0.228 94 S C 1.865 176.417 174.600 -0.079 0.000 1.027 94 S CA 1.775 59.947 58.200 -0.046 0.000 0.991 94 S CB -0.441 62.742 63.200 -0.029 0.000 0.823 94 S HN 0.699 nan 8.310 nan 0.000 0.469 95 Y N 2.236 122.431 120.300 -0.175 0.000 2.314 95 Y HA 0.030 4.580 4.550 0.001 0.000 0.293 95 Y C 2.323 178.109 175.900 -0.189 0.000 1.129 95 Y CA 0.560 58.547 58.100 -0.189 0.000 1.201 95 Y CB -0.668 37.658 38.460 -0.223 0.000 0.999 95 Y HN 0.212 nan 8.280 nan 0.000 0.541 96 A N -0.081 122.518 122.820 -0.368 0.000 1.902 96 A HA -0.191 4.129 4.320 0.001 0.000 0.217 96 A C 2.144 179.397 177.584 -0.552 0.000 1.181 96 A CA 1.774 53.406 52.037 -0.676 0.000 0.623 96 A CB -1.131 17.156 19.000 -1.189 0.000 0.818 96 A HN 0.503 nan 8.150 nan 0.000 0.443 97 L N -0.877 120.198 121.223 -0.247 0.000 2.093 97 L HA -0.074 4.267 4.340 0.001 0.000 0.208 97 L C 2.237 179.074 176.870 -0.054 0.000 1.085 97 L CA 1.762 56.633 54.840 0.051 0.000 0.755 97 L CB -0.538 41.598 42.059 0.128 0.000 0.904 97 L HN 0.382 nan 8.230 nan 0.000 0.435 98 L N -1.215 119.902 121.223 -0.177 0.000 2.017 98 L HA -0.163 4.177 4.340 0.001 0.000 0.208 98 L C 2.370 179.136 176.870 -0.174 0.000 1.073 98 L CA 2.116 56.852 54.840 -0.173 0.000 0.745 98 L CB -0.824 41.084 42.059 -0.252 0.000 0.894 98 L HN 0.257 nan 8.230 nan 0.000 0.432 99 S N -0.340 115.138 115.700 -0.370 0.000 2.436 99 S HA 0.159 4.630 4.470 0.001 0.000 0.228 99 S C 1.388 175.930 174.600 -0.097 0.000 1.014 99 S CA 0.704 58.740 58.200 -0.273 0.000 0.950 99 S CB -0.419 62.490 63.200 -0.484 0.000 0.784 99 S HN 0.821 nan 8.310 nan 0.000 0.504 100 G N 1.777 110.541 108.800 -0.060 0.000 2.176 100 G HA2 -0.245 3.716 3.960 0.001 0.000 0.252 100 G HA3 -0.245 3.716 3.960 0.001 0.000 0.252 100 G C -0.331 174.623 174.900 0.090 0.000 1.024 100 G CA 0.510 45.648 45.100 0.063 0.000 0.755 100 G HN 0.591 nan 8.290 nan 0.000 0.507 101 D N -2.124 118.273 120.400 -0.005 0.000 2.655 101 D HA 0.692 5.333 4.640 0.001 0.000 0.229 101 D C 0.573 176.791 176.300 -0.135 0.000 1.229 101 D CA 0.345 54.347 54.000 0.004 0.000 0.807 101 D CB 0.685 41.479 40.800 -0.010 0.000 1.514 101 D HN 0.560 nan 8.370 nan 0.000 0.444 102 A N 1.364 124.177 122.820 -0.012 0.000 2.308 102 A HA 0.178 4.498 4.320 0.001 0.000 0.217 102 A C 1.720 179.291 177.584 -0.022 0.000 1.216 102 A CA 0.844 52.844 52.037 -0.061 0.000 0.864 102 A CB -0.505 18.562 19.000 0.110 0.000 0.902 102 A HN 0.517 nan 8.150 nan 0.000 0.499 103 S N -0.205 115.498 115.700 0.004 0.000 2.356 103 S HA -0.148 4.323 4.470 0.001 0.000 0.223 103 S C 1.685 176.302 174.600 0.027 0.000 1.032 103 S CA 1.609 59.821 58.200 0.020 0.000 1.005 103 S CB -0.927 62.291 63.200 0.029 0.000 0.867 103 S HN 0.226 nan 8.310 nan 0.000 0.449 104 V N 2.095 122.053 119.914 0.073 0.000 2.358 104 V HA -0.084 4.036 4.120 0.001 0.000 0.246 104 V C 2.507 178.638 176.094 0.060 0.000 1.047 104 V CA 1.649 64.018 62.300 0.114 0.000 1.035 104 V CB -0.975 30.999 31.823 0.252 0.000 0.658 104 V HN 0.483 nan 8.190 nan 0.000 0.452 105 L N 0.513 121.764 121.223 0.046 0.000 2.012 105 L HA -0.209 4.132 4.340 0.001 0.000 0.210 105 L C 2.363 179.156 176.870 -0.129 0.000 1.073 105 L CA 2.094 56.903 54.840 -0.051 0.000 0.748 105 L CB -0.734 41.282 42.059 -0.072 0.000 0.891 105 L HN 0.390 nan 8.230 nan 0.000 0.431 106 E N -0.833 119.326 120.200 -0.068 0.000 2.047 106 E HA -0.249 4.102 4.350 0.001 0.000 0.191 106 E C 1.823 178.370 176.600 -0.088 0.000 0.987 106 E CA 1.403 57.765 56.400 -0.064 0.000 0.799 106 E CB -0.174 29.512 29.700 -0.024 0.000 0.752 106 E HN 0.634 nan 8.360 nan 0.000 0.449 107 D N -0.029 120.327 120.400 -0.072 0.000 2.123 107 D HA -0.086 4.554 4.640 0.001 0.000 0.200 107 D C 1.847 178.080 176.300 -0.111 0.000 0.976 107 D CA 0.936 54.895 54.000 -0.069 0.000 0.831 107 D CB 0.304 41.085 40.800 -0.032 0.000 0.974 107 D HN -0.107 nan 8.370 nan 0.000 0.469 108 R N -0.751 119.652 120.500 -0.162 0.000 2.237 108 R HA 0.186 4.526 4.340 0.001 0.000 0.195 108 R C 1.729 177.745 176.300 -0.474 0.000 0.956 108 R CA 0.198 56.165 56.100 -0.221 0.000 1.029 108 R CB -0.418 29.838 30.300 -0.073 0.000 0.972 108 R HN 0.306 nan 8.270 nan 0.000 0.493 109 C N -0.409 118.515 119.300 -0.627 0.000 2.378 109 C HA 0.326 4.786 4.460 0.001 0.000 0.389 109 C C 2.242 177.034 174.990 -0.330 0.000 1.394 109 C CA -0.095 58.515 59.018 -0.679 0.000 2.275 109 C CB -0.424 26.720 27.740 -0.994 0.000 2.567 109 C HN 0.276 nan 8.230 nan 0.000 0.556 110 L N 1.042 122.124 121.223 -0.236 0.000 2.253 110 L HA 0.157 4.498 4.340 0.001 0.000 0.205 110 L C 0.694 177.494 176.870 -0.118 0.000 1.078 110 L CA 0.329 55.085 54.840 -0.140 0.000 0.805 110 L CB -0.722 41.285 42.059 -0.086 0.000 0.963 110 L HN 0.334 nan 8.230 nan 0.000 0.459 111 N N 1.364 119.995 118.700 -0.114 0.000 2.429 111 N HA 0.050 4.791 4.740 0.001 0.000 0.271 111 N C 0.940 176.392 175.510 -0.097 0.000 1.272 111 N CA 1.282 54.281 53.050 -0.085 0.000 0.921 111 N CB 0.837 39.280 38.487 -0.073 0.000 1.128 111 N HN 0.396 nan 8.380 nan 0.000 0.481 112 G N 2.923 111.672 108.800 -0.085 0.000 2.195 112 G HA2 -0.300 3.661 3.960 0.001 0.000 0.246 112 G HA3 -0.300 3.661 3.960 0.001 0.000 0.246 112 G C 0.772 175.589 174.900 -0.138 0.000 0.984 112 G CA 0.338 45.382 45.100 -0.094 0.000 0.633 112 G HN 0.557 nan 8.290 nan 0.000 0.525 113 L N 1.235 122.355 121.223 -0.172 0.000 2.027 113 L HA 0.298 4.639 4.340 0.001 0.000 0.206 113 L C 2.626 179.326 176.870 -0.283 0.000 1.074 113 L CA 3.149 57.808 54.840 -0.302 0.000 0.745 113 L CB -0.593 41.295 42.059 -0.286 0.000 0.898 113 L HN 0.375 nan 8.230 nan 0.000 0.433 114 K N -0.655 119.689 120.400 -0.093 0.000 2.063 114 K HA -0.242 4.079 4.320 0.001 0.000 0.208 114 K C 1.882 178.488 176.600 0.011 0.000 1.048 114 K CA 1.814 58.114 56.287 0.022 0.000 0.928 114 K CB 0.001 32.524 32.500 0.038 0.000 0.713 114 K HN 0.308 nan 8.250 nan 0.000 0.442 115 E N -0.184 119.997 120.200 -0.031 0.000 2.085 115 E HA -0.142 4.209 4.350 0.001 0.000 0.194 115 E C 1.964 178.551 176.600 -0.022 0.000 0.994 115 E CA 1.860 58.248 56.400 -0.020 0.000 0.801 115 E CB -0.420 29.262 29.700 -0.032 0.000 0.743 115 E HN 0.283 nan 8.360 nan 0.000 0.453 116 T N -0.076 114.427 114.554 -0.086 0.000 2.708 116 T HA -0.151 4.199 4.350 0.001 0.000 0.266 116 T C 1.588 176.301 174.700 0.021 0.000 1.037 116 T CA 1.258 63.306 62.100 -0.087 0.000 1.146 116 T CB -0.502 68.248 68.868 -0.197 0.000 0.865 116 T HN 0.292 nan 8.240 nan 0.000 0.435 117 Y N 1.187 121.488 120.300 0.001 0.000 2.224 117 Y HA -0.146 4.405 4.550 0.001 0.000 0.289 117 Y C 3.105 179.008 175.900 0.006 0.000 1.146 117 Y CA 0.368 58.471 58.100 0.006 0.000 1.182 117 Y CB -0.155 38.309 38.460 0.008 0.000 0.983 117 Y HN 0.172 nan 8.280 nan 0.000 0.524 118 S N -0.534 115.261 115.700 0.158 0.000 2.368 118 S HA -0.236 4.235 4.470 0.001 0.000 0.225 118 S C 2.173 176.813 174.600 0.067 0.000 1.030 118 S CA 1.436 59.690 58.200 0.089 0.000 0.999 118 S CB -0.474 62.761 63.200 0.059 0.000 0.844 118 S HN 0.401 nan 8.310 nan 0.000 0.459 119 S N 0.962 116.697 115.700 0.059 0.000 2.383 119 S HA 0.068 4.538 4.470 0.001 0.000 0.227 119 S C 1.725 176.356 174.600 0.052 0.000 1.026 119 S CA 0.766 58.992 58.200 0.042 0.000 0.981 119 S CB -0.349 62.867 63.200 0.028 0.000 0.818 119 S HN 0.429 nan 8.310 nan 0.000 0.472 120 L N 0.504 121.774 121.223 0.078 0.000 2.291 120 L HA 0.164 4.505 4.340 0.001 0.000 0.214 120 L C 1.798 178.706 176.870 0.063 0.000 1.120 120 L CA 0.633 55.520 54.840 0.079 0.000 0.799 120 L CB -0.583 41.551 42.059 0.125 0.000 0.925 120 L HN 0.579 nan 8.230 nan 0.000 0.446 121 G N 0.114 108.951 108.800 0.062 0.000 2.137 121 G HA2 -0.238 3.723 3.960 0.001 0.000 0.237 121 G HA3 -0.238 3.723 3.960 0.001 0.000 0.237 121 G C 0.155 175.065 174.900 0.016 0.000 1.002 121 G CA 0.012 45.134 45.100 0.037 0.000 0.702 121 G HN 0.092 nan 8.290 nan 0.000 0.515 122 V N 2.822 122.745 119.914 0.015 0.000 2.479 122 V HA 0.308 4.428 4.120 0.001 0.000 0.281 122 V C -0.871 175.156 176.094 -0.111 0.000 1.031 122 V CA -0.788 61.457 62.300 -0.092 0.000 1.038 122 V CB 0.939 32.603 31.823 -0.265 0.000 0.981 122 V HN 0.342 nan 8.190 nan 0.000 0.478 123 P HA 0.181 nan 4.420 nan 0.000 0.271 123 P C 0.404 177.657 177.300 -0.078 0.000 1.233 123 P CA -0.131 62.932 63.100 -0.062 0.000 0.764 123 P CB 1.462 33.135 31.700 -0.045 0.000 0.825 124 A N 4.986 127.782 122.820 -0.041 0.000 1.929 124 A HA -0.185 4.135 4.320 0.001 0.000 0.216 124 A C 1.916 179.489 177.584 -0.019 0.000 1.176 124 A CA 1.518 53.540 52.037 -0.025 0.000 0.628 124 A CB -1.000 18.008 19.000 0.014 0.000 0.816 124 A HN 0.622 nan 8.150 nan 0.000 0.444 125 N N 0.701 119.393 118.700 -0.014 0.000 2.120 125 N HA -0.115 4.626 4.740 0.001 0.000 0.188 125 N C 1.556 177.057 175.510 -0.015 0.000 1.024 125 N CA 2.081 55.125 53.050 -0.009 0.000 0.852 125 N CB -1.084 37.399 38.487 -0.006 0.000 1.003 125 N HN 0.304 nan 8.380 nan 0.000 0.424 126 S N 0.822 116.506 115.700 -0.027 0.000 2.356 126 S HA -0.092 4.379 4.470 0.001 0.000 0.223 126 S C 1.705 176.284 174.600 -0.035 0.000 1.032 126 S CA 0.909 59.091 58.200 -0.030 0.000 1.005 126 S CB -0.473 62.705 63.200 -0.037 0.000 0.867 126 S HN 0.371 nan 8.310 nan 0.000 0.449 127 N N 1.838 120.500 118.700 -0.062 0.000 2.104 127 N HA -0.034 4.706 4.740 0.001 0.000 0.190 127 N C 1.782 177.288 175.510 -0.007 0.000 1.024 127 N CA 1.463 54.472 53.050 -0.068 0.000 0.853 127 N CB -0.606 37.790 38.487 -0.151 0.000 1.008 127 N HN 0.389 nan 8.380 nan 0.000 0.424 128 A N 0.641 123.463 122.820 0.004 0.000 1.940 128 A HA -0.160 4.160 4.320 0.001 0.000 0.219 128 A C 2.285 179.883 177.584 0.022 0.000 1.176 128 A CA 1.684 53.737 52.037 0.028 0.000 0.631 128 A CB -0.479 18.535 19.000 0.024 0.000 0.814 128 A HN 0.243 nan 8.150 nan 0.000 0.446 129 R N 0.079 120.583 120.500 0.007 0.000 2.075 129 R HA 0.043 4.383 4.340 0.001 0.000 0.232 129 R C 2.188 178.491 176.300 0.005 0.000 1.126 129 R CA 1.800 57.901 56.100 0.002 0.000 0.963 129 R CB -0.992 29.306 30.300 -0.004 0.000 0.858 129 R HN 0.386 nan 8.270 nan 0.000 0.435 130 A N -0.198 122.629 122.820 0.011 0.000 1.883 130 A HA -0.134 4.187 4.320 0.001 0.000 0.217 130 A C 2.319 179.930 177.584 0.044 0.000 1.186 130 A CA 1.949 54.000 52.037 0.023 0.000 0.624 130 A CB -0.845 18.170 19.000 0.024 0.000 0.822 130 A HN 0.181 nan 8.150 nan 0.000 0.444 131 V N -0.148 119.808 119.914 0.069 0.000 2.343 131 V HA -0.217 3.904 4.120 0.001 0.000 0.247 131 V C 2.765 178.881 176.094 0.036 0.000 1.051 131 V CA 2.315 64.692 62.300 0.129 0.000 1.036 131 V CB -0.804 31.125 31.823 0.176 0.000 0.654 131 V HN 0.565 nan 8.190 nan 0.000 0.451 132 S N -0.126 115.574 115.700 0.000 0.000 2.383 132 S HA -0.067 4.404 4.470 0.001 0.000 0.227 132 S C 1.867 176.402 174.600 -0.109 0.000 1.026 132 S CA 1.470 59.636 58.200 -0.057 0.000 0.981 132 S CB -0.295 62.889 63.200 -0.027 0.000 0.818 132 S HN 0.518 nan 8.310 nan 0.000 0.472 133 I N 1.440 121.969 120.570 -0.068 0.000 2.252 133 I HA -0.203 3.967 4.170 0.001 0.000 0.245 133 I C 2.409 178.461 176.117 -0.108 0.000 1.102 133 I CA 1.162 62.420 61.300 -0.069 0.000 1.385 133 I CB -0.386 37.597 38.000 -0.028 0.000 1.064 133 I HN 0.280 nan 8.210 nan 0.000 0.414 134 M N 0.372 119.912 119.600 -0.100 0.000 2.149 134 M HA -0.257 4.223 4.480 0.001 0.000 0.261 134 M C 2.420 178.393 176.300 -0.545 0.000 1.064 134 M CA 1.755 56.978 55.300 -0.128 0.000 1.102 134 M CB -0.548 32.113 32.600 0.101 0.000 1.369 134 M HN 0.172 nan 8.290 nan 0.000 0.408 135 K N 0.782 120.614 120.400 -0.948 0.000 2.032 135 K HA -0.179 4.141 4.320 0.001 0.000 0.209 135 K C 1.987 178.278 176.600 -0.515 0.000 1.048 135 K CA 1.719 57.244 56.287 -1.270 0.000 0.927 135 K CB -0.149 31.894 32.500 -0.761 0.000 0.712 135 K HN 0.272 nan 8.250 nan 0.000 0.441 136 A N 0.929 123.570 122.820 -0.297 0.000 1.908 136 A HA -0.192 4.129 4.320 0.001 0.000 0.218 136 A C 2.481 179.984 177.584 -0.136 0.000 1.181 136 A CA 1.775 53.710 52.037 -0.169 0.000 0.627 136 A CB -1.074 17.853 19.000 -0.121 0.000 0.818 136 A HN 0.604 nan 8.150 nan 0.000 0.445 137 C N -1.072 118.164 119.300 -0.106 0.000 2.413 137 C HA 0.007 4.467 4.460 0.001 0.000 0.276 137 C C 3.340 178.395 174.990 0.109 0.000 1.236 137 C CA 0.904 59.922 59.018 -0.000 0.000 1.735 137 C CB -1.423 26.403 27.740 0.143 0.000 2.031 137 C HN 0.714 nan 8.230 nan 0.000 0.474 138 A N 0.188 123.070 122.820 0.104 0.000 1.902 138 A HA -0.106 4.215 4.320 0.001 0.000 0.217 138 A C 2.297 179.978 177.584 0.163 0.000 1.181 138 A CA 2.164 54.344 52.037 0.238 0.000 0.623 138 A CB -0.800 18.396 19.000 0.327 0.000 0.818 138 A HN 0.373 nan 8.150 nan 0.000 0.443 139 V N -0.132 119.805 119.914 0.037 0.000 2.287 139 V HA -0.284 3.837 4.120 0.001 0.000 0.248 139 V C 3.065 179.155 176.094 -0.007 0.000 1.053 139 V CA 2.084 64.396 62.300 0.020 0.000 1.027 139 V CB -1.241 30.566 31.823 -0.027 0.000 0.646 139 V HN 0.629 nan 8.190 nan 0.000 0.447 140 A N -0.670 122.099 122.820 -0.085 0.000 1.902 140 A HA -0.174 4.147 4.320 0.001 0.000 0.217 140 A C 2.024 179.497 177.584 -0.185 0.000 1.181 140 A CA 1.773 53.703 52.037 -0.178 0.000 0.623 140 A CB -0.691 18.126 19.000 -0.305 0.000 0.818 140 A HN 0.457 nan 8.150 nan 0.000 0.443 141 F N -0.138 119.819 119.950 0.013 0.000 2.134 141 F HA -0.130 4.398 4.527 0.001 0.000 0.299 141 F C 2.475 178.291 175.800 0.027 0.000 1.097 141 F CA 1.343 59.356 58.000 0.022 0.000 1.264 141 F CB -0.704 38.315 39.000 0.032 0.000 1.001 141 F HN 0.022 nan 8.300 nan 0.000 0.479 142 V N 0.205 120.239 119.914 0.201 0.000 2.295 142 V HA -0.287 3.834 4.120 0.001 0.000 0.246 142 V C 1.832 177.975 176.094 0.082 0.000 1.049 142 V CA 1.932 64.311 62.300 0.131 0.000 1.024 142 V CB -0.602 31.290 31.823 0.114 0.000 0.648 142 V HN 0.338 nan 8.190 nan 0.000 0.447 143 N N 0.253 118.982 118.700 0.048 0.000 2.461 143 N HA -0.037 4.703 4.740 0.001 0.000 0.188 143 N C 0.748 176.267 175.510 0.015 0.000 1.134 143 N CA 0.366 53.429 53.050 0.021 0.000 0.878 143 N CB -0.575 37.910 38.487 -0.002 0.000 0.972 143 N HN 0.538 nan 8.380 nan 0.000 0.456 144 N N 0.191 118.909 118.700 0.030 0.000 2.738 144 N HA -0.168 4.573 4.740 0.001 0.000 0.249 144 N C -0.090 175.408 175.510 -0.021 0.000 1.047 144 N CA 1.144 54.211 53.050 0.029 0.000 0.707 144 N CB -1.318 37.196 38.487 0.045 0.000 0.937 144 N HN 0.399 nan 8.380 nan 0.000 0.545 145 T N -3.654 110.854 114.554 -0.076 0.000 3.132 145 T HA 0.650 5.000 4.350 0.001 0.000 0.274 145 T C 0.707 175.306 174.700 -0.167 0.000 1.011 145 T CA 0.133 62.176 62.100 -0.096 0.000 0.899 145 T CB 0.289 69.110 68.868 -0.078 0.000 1.089 145 T HN 0.508 nan 8.240 nan 0.000 0.543 146 A N 1.792 124.440 122.820 -0.287 0.000 2.327 146 A HA 0.587 4.908 4.320 0.001 0.000 0.255 146 A C 1.924 179.402 177.584 -0.177 0.000 1.099 146 A CA 0.126 51.923 52.037 -0.400 0.000 0.801 146 A CB 0.231 18.644 19.000 -0.979 0.000 1.062 146 A HN 0.564 nan 8.150 nan 0.000 0.496 147 S N -0.290 115.331 115.700 -0.131 0.000 2.382 147 S HA -0.089 4.382 4.470 0.001 0.000 0.228 147 S C 0.621 175.222 174.600 0.003 0.000 1.027 147 S CA 0.989 59.161 58.200 -0.047 0.000 0.991 147 S CB -0.216 62.968 63.200 -0.027 0.000 0.823 147 S HN 0.648 nan 8.310 nan 0.000 0.469 148 Q N 1.995 121.826 119.800 0.052 0.000 2.322 148 Q HA 0.472 4.812 4.340 0.001 0.000 0.256 148 Q C -0.823 175.263 176.000 0.142 0.000 0.960 148 Q CA 0.234 56.105 55.803 0.114 0.000 0.934 148 Q CB 1.374 30.218 28.738 0.176 0.000 1.200 148 Q HN 0.500 nan 8.270 nan 0.000 0.435 149 K N 1.520 121.974 120.400 0.090 0.000 2.203 149 K HA 0.357 4.678 4.320 0.001 0.000 0.251 149 K C -0.245 176.404 176.600 0.081 0.000 0.944 149 K CA -0.740 55.597 56.287 0.083 0.000 0.829 149 K CB 2.067 34.591 32.500 0.041 0.000 1.125 149 K HN 0.250 nan 8.250 nan 0.000 0.430 150 K N 2.502 122.952 120.400 0.084 0.000 2.276 150 K HA 0.046 4.366 4.320 0.001 0.000 0.283 150 K C 0.807 177.432 176.600 0.043 0.000 1.044 150 K CA -0.235 56.088 56.287 0.061 0.000 0.944 150 K CB 0.683 33.221 32.500 0.063 0.000 1.012 150 K HN 0.420 nan 8.250 nan 0.000 0.472 151 L N 3.849 125.092 121.223 0.033 0.000 2.044 151 L HA -0.087 4.253 4.340 0.001 0.000 0.205 151 L C 1.795 178.678 176.870 0.022 0.000 1.075 151 L CA 2.136 56.991 54.840 0.025 0.000 0.747 151 L CB -0.352 41.720 42.059 0.021 0.000 0.903 151 L HN 0.843 nan 8.230 nan 0.000 0.435 152 S N -2.889 112.824 115.700 0.022 0.000 2.556 152 S HA 0.116 4.587 4.470 0.001 0.000 0.216 152 S C 0.760 175.372 174.600 0.019 0.000 0.970 152 S CA -0.168 58.042 58.200 0.018 0.000 0.912 152 S CB -0.981 62.230 63.200 0.017 0.000 0.790 152 S HN 0.374 nan 8.310 nan 0.000 0.504 153 T N 5.182 119.750 114.554 0.023 0.000 2.902 153 T HA 0.271 4.621 4.350 0.001 0.000 0.301 153 T C -2.523 172.189 174.700 0.019 0.000 1.012 153 T CA -0.549 61.565 62.100 0.024 0.000 1.151 153 T CB 0.228 69.114 68.868 0.030 0.000 0.946 153 T HN 0.245 nan 8.240 nan 0.000 0.542 154 P HA 0.133 nan 4.420 nan 0.000 0.265 154 P C -0.259 177.049 177.300 0.014 0.000 1.193 154 P CA -0.367 62.741 63.100 0.014 0.000 0.765 154 P CB 0.397 32.105 31.700 0.013 0.000 0.823 155 Q N 2.121 121.928 119.800 0.012 0.000 2.300 155 Q HA 0.472 4.812 4.340 0.001 0.000 0.280 155 Q C 0.236 176.242 176.000 0.011 0.000 1.033 155 Q CA 0.929 56.739 55.803 0.011 0.000 0.903 155 Q CB -0.050 28.693 28.738 0.009 0.000 1.195 155 Q HN 0.724 nan 8.270 nan 0.000 0.386 156 G N 2.609 111.416 108.800 0.012 0.000 2.342 156 G HA2 0.281 4.241 3.960 0.001 0.000 0.297 156 G HA3 0.281 4.241 3.960 0.001 0.000 0.297 156 G C -1.905 173.002 174.900 0.012 0.000 1.313 156 G CA -0.584 44.523 45.100 0.011 0.000 0.830 156 G HN 0.666 nan 8.290 nan 0.000 0.506 157 D N -1.128 119.279 120.400 0.011 0.000 2.280 157 D HA 0.522 5.163 4.640 0.001 0.000 0.236 157 D C 0.555 176.863 176.300 0.014 0.000 1.082 157 D CA -0.382 53.624 54.000 0.010 0.000 0.834 157 D CB 1.028 41.833 40.800 0.007 0.000 1.100 157 D HN 0.372 nan 8.370 nan 0.000 0.486 158 C N 2.942 122.253 119.300 0.017 0.000 2.760 158 C HA 0.126 4.586 4.460 0.001 0.000 0.293 158 C C 2.185 177.187 174.990 0.020 0.000 1.383 158 C CA 0.129 59.161 59.018 0.022 0.000 1.771 158 C CB -1.628 26.131 27.740 0.031 0.000 2.353 158 C HN 0.774 nan 8.230 nan 0.000 0.578 159 S N 1.129 116.837 115.700 0.012 0.000 2.400 159 S HA -0.097 4.374 4.470 0.001 0.000 0.232 159 S C 1.937 176.540 174.600 0.006 0.000 1.025 159 S CA 1.799 60.004 58.200 0.008 0.000 0.993 159 S CB -0.535 62.667 63.200 0.003 0.000 0.808 159 S HN 0.606 nan 8.310 nan 0.000 0.478 160 G N 1.944 110.748 108.800 0.006 0.000 2.421 160 G HA2 -0.029 3.932 3.960 0.001 0.000 0.216 160 G HA3 -0.029 3.932 3.960 0.001 0.000 0.216 160 G C 1.447 176.347 174.900 0.001 0.000 1.171 160 G CA 0.872 45.972 45.100 0.001 0.000 0.775 160 G HN 0.514 nan 8.290 nan 0.000 0.543 161 L N 0.753 121.985 121.223 0.015 0.000 2.083 161 L HA -0.030 4.311 4.340 0.001 0.000 0.209 161 L C 3.368 180.257 176.870 0.031 0.000 1.083 161 L CA 0.954 55.810 54.840 0.027 0.000 0.752 161 L CB -0.287 41.798 42.059 0.043 0.000 0.899 161 L HN 0.305 nan 8.230 nan 0.000 0.433 162 A N -1.068 121.770 122.820 0.031 0.000 1.930 162 A HA -0.219 4.101 4.320 0.001 0.000 0.217 162 A C 2.541 180.137 177.584 0.021 0.000 1.175 162 A CA 1.909 53.970 52.037 0.040 0.000 0.627 162 A CB -0.644 18.374 19.000 0.030 0.000 0.815 162 A HN 0.368 nan 8.150 nan 0.000 0.443 163 S N -0.596 115.101 115.700 -0.005 0.000 2.368 163 S HA -0.220 4.251 4.470 0.001 0.000 0.225 163 S C 2.027 176.581 174.600 -0.076 0.000 1.030 163 S CA 1.690 59.873 58.200 -0.027 0.000 0.999 163 S CB -0.347 62.836 63.200 -0.029 0.000 0.844 163 S HN 0.675 nan 8.310 nan 0.000 0.459 164 E N -0.117 120.021 120.200 -0.104 0.000 2.051 164 E HA -0.126 4.225 4.350 0.001 0.000 0.192 164 E C 2.039 178.399 176.600 -0.399 0.000 0.991 164 E CA 1.481 57.726 56.400 -0.259 0.000 0.799 164 E CB -0.353 29.249 29.700 -0.163 0.000 0.748 164 E HN 0.397 nan 8.360 nan 0.000 0.449 165 V N 0.467 120.322 119.914 -0.097 0.000 2.427 165 V HA -0.141 3.979 4.120 0.001 0.000 0.248 165 V C 2.165 178.372 176.094 0.188 0.000 1.051 165 V CA 2.178 64.535 62.300 0.094 0.000 1.048 165 V CB -0.590 31.384 31.823 0.251 0.000 0.666 165 V HN 0.526 nan 8.190 nan 0.000 0.456 166 G N -0.463 108.419 108.800 0.136 0.000 2.442 166 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 166 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 166 G C 1.575 176.544 174.900 0.115 0.000 1.141 166 G CA 0.863 46.067 45.100 0.173 0.000 0.763 166 G HN 0.652 nan 8.290 nan 0.000 0.554 167 G N -0.226 108.536 108.800 -0.063 0.000 2.432 167 G HA2 -0.147 3.814 3.960 0.001 0.000 0.219 167 G HA3 -0.147 3.814 3.960 0.001 0.000 0.219 167 G C 1.581 176.458 174.900 -0.037 0.000 1.135 167 G CA 0.958 45.998 45.100 -0.099 0.000 0.767 167 G HN 0.418 nan 8.290 nan 0.000 0.550 168 Y N 0.096 120.420 120.300 0.041 0.000 2.200 168 Y HA 0.083 4.634 4.550 0.001 0.000 0.290 168 Y C 2.488 178.350 175.900 -0.063 0.000 1.137 168 Y CA 0.155 58.228 58.100 -0.046 0.000 1.163 168 Y CB -1.027 37.356 38.460 -0.128 0.000 0.988 168 Y HN 0.199 nan 8.280 nan 0.000 0.518 169 F N 0.632 120.687 119.950 0.175 0.000 2.126 169 F HA -0.236 4.291 4.527 0.001 0.000 0.299 169 F C 2.018 177.868 175.800 0.084 0.000 1.096 169 F CA 1.599 59.668 58.000 0.116 0.000 1.255 169 F CB -0.376 38.676 39.000 0.085 0.000 0.997 169 F HN 0.037 nan 8.300 nan 0.000 0.479 170 D N 0.106 120.648 120.400 0.237 0.000 2.178 170 D HA -0.131 4.510 4.640 0.001 0.000 0.201 170 D C 2.051 178.418 176.300 0.112 0.000 0.980 170 D CA 1.014 55.099 54.000 0.142 0.000 0.842 170 D CB -0.311 40.544 40.800 0.091 0.000 0.948 170 D HN 0.270 nan 8.370 nan 0.000 0.472 171 K N 0.324 120.792 120.400 0.113 0.000 2.057 171 K HA -0.075 4.246 4.320 0.001 0.000 0.207 171 K C 2.156 178.803 176.600 0.078 0.000 1.049 171 K CA 0.618 56.959 56.287 0.089 0.000 0.931 171 K CB -0.045 32.516 32.500 0.102 0.000 0.714 171 K HN 0.007 nan 8.250 nan 0.000 0.440 172 V N 1.229 121.199 119.914 0.092 0.000 2.295 172 V HA -0.265 3.855 4.120 0.001 0.000 0.246 172 V C 2.184 178.341 176.094 0.105 0.000 1.049 172 V CA 2.191 64.546 62.300 0.091 0.000 1.024 172 V CB -0.766 31.125 31.823 0.113 0.000 0.648 172 V HN 0.390 nan 8.190 nan 0.000 0.447 173 T N 0.529 115.157 114.554 0.122 0.000 2.684 173 T HA -0.211 4.140 4.350 0.001 0.000 0.267 173 T C 2.053 176.798 174.700 0.075 0.000 1.036 173 T CA 1.805 63.966 62.100 0.100 0.000 1.148 173 T CB -0.497 68.431 68.868 0.099 0.000 0.863 173 T HN 0.584 nan 8.240 nan 0.000 0.436 174 A N 1.240 124.101 122.820 0.067 0.000 1.933 174 A HA 0.174 4.495 4.320 0.001 0.000 0.218 174 A C 2.603 180.215 177.584 0.047 0.000 1.175 174 A CA 1.796 53.863 52.037 0.051 0.000 0.628 174 A CB -0.967 18.060 19.000 0.045 0.000 0.814 174 A HN 0.518 nan 8.150 nan 0.000 0.444 175 A N 0.218 123.068 122.820 0.049 0.000 1.929 175 A HA 0.047 4.367 4.320 0.001 0.000 0.216 175 A C 2.014 179.631 177.584 0.056 0.000 1.176 175 A CA 1.421 53.481 52.037 0.038 0.000 0.628 175 A CB -0.555 18.459 19.000 0.023 0.000 0.816 175 A HN 1.011 nan 8.150 nan 0.000 0.444 176 I N -4.339 116.282 120.570 0.084 0.000 3.968 176 I HA 0.244 4.414 4.170 0.001 0.000 0.328 176 I C 0.636 176.810 176.117 0.094 0.000 1.290 176 I CA -0.135 61.239 61.300 0.123 0.000 1.163 176 I CB 0.238 38.358 38.000 0.200 0.000 1.024 176 I HN -0.023 nan 8.210 nan 0.000 0.413 177 S N 0.000 115.740 115.700 0.067 0.000 2.498 177 S HA 0.000 4.471 4.470 0.001 0.000 0.327 177 S CA 0.000 58.229 58.200 0.049 0.000 1.107 177 S CB 0.000 63.225 63.200 0.041 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517