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 3gpj_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.516 177.584 -0.113 0.000 1.274 6 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 6 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 7 G N -1.088 107.550 108.800 -0.270 0.000 3.186 7 G HA2 0.245 4.205 3.960 -0.000 0.000 0.214 7 G HA3 0.245 4.205 3.960 -0.000 0.000 0.214 7 G C 0.502 175.154 174.900 -0.414 0.000 1.222 7 G CA 0.871 45.787 45.100 -0.307 0.000 0.921 7 G HN 0.424 nan 8.290 nan 0.000 0.504 8 Y N 0.500 120.698 120.300 -0.169 0.000 2.485 8 Y HA 0.083 4.633 4.550 -0.000 0.000 0.260 8 Y C 1.774 177.617 175.900 -0.095 0.000 1.173 8 Y CA -0.951 56.998 58.100 -0.251 0.000 1.252 8 Y CB 0.417 38.816 38.460 -0.101 0.000 1.123 8 Y HN 0.385 nan 8.280 nan 0.000 0.524 9 D N -0.332 120.121 120.400 0.087 0.000 2.358 9 D HA -0.077 4.563 4.640 -0.000 0.000 0.241 9 D C 1.006 177.408 176.300 0.170 0.000 1.094 9 D CA 0.418 54.494 54.000 0.127 0.000 0.907 9 D CB 0.036 40.914 40.800 0.131 0.000 0.893 9 D HN 0.328 nan 8.370 nan 0.000 0.528 10 R N -1.124 119.455 120.500 0.133 0.000 2.531 10 R HA 0.202 4.542 4.340 -0.000 0.000 0.316 10 R C 0.978 177.485 176.300 0.345 0.000 0.955 10 R CA -0.177 56.039 56.100 0.195 0.000 1.120 10 R CB 0.369 30.728 30.300 0.098 0.000 1.361 10 R HN 0.362 nan 8.270 nan 0.000 0.534 11 H N -0.041 119.131 119.070 0.170 0.000 2.615 11 H HA 0.224 4.780 4.556 -0.000 0.000 0.275 11 H C 0.922 176.296 175.328 0.077 0.000 0.981 11 H CA 0.113 56.246 56.048 0.142 0.000 1.252 11 H CB 0.961 30.819 29.762 0.161 0.000 1.447 11 H HN 0.059 nan 8.280 nan 0.000 0.498 12 I N -0.892 119.793 120.570 0.193 0.000 3.067 12 I HA 0.427 4.597 4.170 -0.000 0.000 0.312 12 I C 0.669 176.815 176.117 0.048 0.000 1.073 12 I CA -0.999 60.358 61.300 0.094 0.000 1.016 12 I CB 2.147 40.191 38.000 0.073 0.000 1.227 12 I HN -0.094 nan 8.210 nan 0.000 0.456 13 T N -0.912 113.646 114.554 0.005 0.000 3.560 13 T HA 0.381 4.731 4.350 -0.000 0.000 0.350 13 T C 0.654 175.278 174.700 -0.127 0.000 1.264 13 T CA 0.738 62.806 62.100 -0.054 0.000 0.924 13 T CB 0.321 69.159 68.868 -0.052 0.000 1.997 13 T HN 0.950 nan 8.240 nan 0.000 0.553 14 E N -0.361 119.847 120.200 0.014 0.000 3.948 14 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 14 E C -0.844 175.767 176.600 0.019 0.000 1.198 14 E CA 1.933 58.336 56.400 0.005 0.000 2.232 14 E CB -1.004 28.689 29.700 -0.011 0.000 1.824 14 E HN 0.543 nan 8.360 nan 0.000 0.346 15 F N -1.523 118.435 119.950 0.015 0.000 2.654 15 F HA 0.263 4.790 4.527 -0.000 0.000 0.308 15 F C 0.848 176.653 175.800 0.008 0.000 1.108 15 F CA 0.086 58.081 58.000 -0.007 0.000 0.957 15 F CB 1.686 40.682 39.000 -0.006 0.000 1.309 15 F HN 0.198 nan 8.300 nan 0.000 0.446 16 S N 0.720 116.559 115.700 0.231 0.000 2.738 16 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 16 S C 1.316 175.983 174.600 0.110 0.000 0.968 16 S CA 0.163 58.459 58.200 0.160 0.000 0.879 16 S CB -0.061 63.223 63.200 0.141 0.000 0.837 16 S HN 0.604 nan 8.310 nan 0.000 0.622 17 K N 2.259 122.648 120.400 -0.020 0.000 2.305 17 K HA 0.123 4.443 4.320 -0.000 0.000 0.199 17 K C 0.954 177.558 176.600 0.007 0.000 1.047 17 K CA 0.686 56.972 56.287 -0.002 0.000 0.976 17 K CB -0.204 32.293 32.500 -0.005 0.000 0.765 17 K HN 0.607 nan 8.250 nan 0.000 0.474 18 S N 1.405 117.106 115.700 0.002 0.000 3.341 18 S HA -0.201 4.269 4.470 -0.000 0.000 0.160 18 S C 1.029 175.632 174.600 0.005 0.000 0.342 18 S CA 0.429 58.598 58.200 -0.051 0.000 1.380 18 S CB -2.231 60.862 63.200 -0.178 0.000 0.669 18 S HN 0.519 nan 8.310 nan 0.000 0.231 19 G N 0.791 109.563 108.800 -0.046 0.000 2.485 19 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.320 19 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.320 19 G C 0.289 175.215 174.900 0.043 0.000 0.882 19 G CA 1.087 46.129 45.100 -0.098 0.000 0.878 19 G HN 0.849 nan 8.290 nan 0.000 0.509 20 R N -1.603 118.896 120.500 -0.001 0.000 2.828 20 R HA 0.740 5.080 4.340 -0.000 0.000 0.264 20 R C -0.047 176.148 176.300 -0.175 0.000 1.022 20 R CA -1.012 55.001 56.100 -0.144 0.000 1.021 20 R CB 1.260 31.303 30.300 -0.429 0.000 1.163 20 R HN 0.112 nan 8.270 nan 0.000 0.494 21 L N 2.822 123.904 121.223 -0.235 0.000 2.408 21 L HA 0.280 4.620 4.340 -0.000 0.000 0.257 21 L C 0.056 176.769 176.870 -0.262 0.000 1.053 21 L CA -0.417 54.305 54.840 -0.198 0.000 0.922 21 L CB 0.573 42.564 42.059 -0.113 0.000 1.261 21 L HN 0.690 nan 8.230 nan 0.000 0.458 22 Y N 0.220 120.408 120.300 -0.186 0.000 2.102 22 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 22 Y C 2.527 177.997 175.900 -0.717 0.000 1.178 22 Y CA 1.498 59.300 58.100 -0.497 0.000 1.146 22 Y CB -0.109 38.012 38.460 -0.564 0.000 0.968 22 Y HN 0.543 nan 8.280 nan 0.000 0.504 23 Q N -0.235 119.401 119.800 -0.274 0.000 2.197 23 Q HA -0.163 4.177 4.340 -0.000 0.000 0.207 23 Q C 2.474 178.469 176.000 -0.008 0.000 0.984 23 Q CA 1.480 57.208 55.803 -0.125 0.000 0.869 23 Q CB -0.707 28.030 28.738 -0.002 0.000 0.906 23 Q HN 0.421 nan 8.270 nan 0.000 0.426 24 V N 0.812 120.728 119.914 0.003 0.000 2.453 24 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 24 V C 2.042 178.310 176.094 0.290 0.000 1.048 24 V CA 1.563 63.938 62.300 0.124 0.000 1.049 24 V CB -0.354 31.543 31.823 0.123 0.000 0.672 24 V HN 0.371 nan 8.190 nan 0.000 0.457 25 E N -0.581 119.726 120.200 0.179 0.000 2.072 25 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 25 E C 2.215 179.089 176.600 0.457 0.000 0.985 25 E CA 1.328 57.895 56.400 0.279 0.000 0.801 25 E CB -0.196 29.605 29.700 0.169 0.000 0.750 25 E HN 0.605 nan 8.360 nan 0.000 0.452 26 Y N 0.646 121.079 120.300 0.222 0.000 2.333 26 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 26 Y C 2.300 178.293 175.900 0.155 0.000 1.144 26 Y CA 0.422 58.624 58.100 0.171 0.000 1.228 26 Y CB -1.124 37.422 38.460 0.143 0.000 0.985 26 Y HN 0.039 nan 8.280 nan 0.000 0.542 27 A N -0.080 122.926 122.820 0.309 0.000 1.855 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 27 A C 2.090 179.773 177.584 0.166 0.000 1.191 27 A CA 1.290 53.427 52.037 0.166 0.000 0.613 27 A CB -1.352 17.690 19.000 0.070 0.000 0.829 27 A HN 0.297 nan 8.150 nan 0.000 0.442 28 F N 0.133 120.151 119.950 0.114 0.000 2.120 28 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 28 F C 2.342 178.195 175.800 0.088 0.000 1.095 28 F CA 2.092 60.149 58.000 0.094 0.000 1.249 28 F CB -0.157 38.897 39.000 0.090 0.000 0.995 28 F HN 0.070 nan 8.300 nan 0.000 0.480 29 K N 0.397 120.989 120.400 0.320 0.000 2.063 29 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 29 K C 2.123 178.801 176.600 0.130 0.000 1.048 29 K CA 1.288 57.691 56.287 0.194 0.000 0.928 29 K CB -0.894 31.703 32.500 0.162 0.000 0.713 29 K HN 0.188 nan 8.250 nan 0.000 0.442 30 A N 0.022 122.915 122.820 0.121 0.000 2.070 30 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 30 A C 2.089 179.708 177.584 0.059 0.000 1.159 30 A CA 2.184 54.266 52.037 0.075 0.000 0.656 30 A CB -1.182 17.858 19.000 0.066 0.000 0.800 30 A HN 0.561 nan 8.150 nan 0.000 0.453 31 T N -1.811 112.783 114.554 0.068 0.000 2.849 31 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 31 T C 1.406 176.126 174.700 0.033 0.000 1.066 31 T CA 1.592 63.718 62.100 0.044 0.000 1.130 31 T CB -0.515 68.382 68.868 0.049 0.000 0.864 31 T HN 0.433 nan 8.240 nan 0.000 0.481 32 N N 1.012 119.740 118.700 0.046 0.000 2.412 32 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 32 N C 1.324 176.837 175.510 0.005 0.000 1.101 32 N CA 0.121 53.183 53.050 0.021 0.000 0.881 32 N CB -0.282 38.226 38.487 0.035 0.000 0.969 32 N HN 0.607 nan 8.380 nan 0.000 0.459 33 Q N 1.138 120.947 119.800 0.016 0.000 2.418 33 Q HA -0.081 4.259 4.340 -0.000 0.000 0.169 33 Q C -0.446 175.554 176.000 0.000 0.000 0.808 33 Q CA 0.695 56.507 55.803 0.015 0.000 1.123 33 Q CB -0.875 27.881 28.738 0.029 0.000 1.143 33 Q HN 0.323 nan 8.270 nan 0.000 0.549 34 N N -0.594 118.069 118.700 -0.061 0.000 3.721 34 N HA 0.026 4.766 4.740 -0.000 0.000 0.122 34 N C -1.648 173.824 175.510 -0.064 0.000 0.915 34 N CA -0.278 52.746 53.050 -0.043 0.000 3.012 34 N CB 0.237 38.711 38.487 -0.021 0.000 1.323 34 N HN -0.005 nan 8.380 nan 0.000 0.795 35 I N 1.019 121.525 120.570 -0.106 0.000 2.545 35 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 35 I C -0.435 175.629 176.117 -0.088 0.000 1.040 35 I CA -0.536 60.690 61.300 -0.122 0.000 1.068 35 I CB 1.705 39.551 38.000 -0.255 0.000 1.251 35 I HN 0.173 nan 8.210 nan 0.000 0.424 36 N N 3.331 122.001 118.700 -0.049 0.000 2.443 36 N HA 0.663 5.402 4.740 -0.000 0.000 0.293 36 N C -0.665 174.819 175.510 -0.044 0.000 1.159 36 N CA -0.291 52.741 53.050 -0.030 0.000 0.904 36 N CB 2.514 41.008 38.487 0.011 0.000 1.214 36 N HN 0.696 nan 8.380 nan 0.000 0.513 37 S N -0.237 115.439 115.700 -0.040 0.000 2.550 37 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 37 S C -1.090 173.487 174.600 -0.038 0.000 1.145 37 S CA -0.881 57.291 58.200 -0.046 0.000 0.852 37 S CB 1.493 64.661 63.200 -0.052 0.000 1.119 37 S HN 0.497 nan 8.310 nan 0.000 0.465 38 L N -1.115 120.088 121.223 -0.033 0.000 2.415 38 L HA 1.106 5.446 4.340 -0.000 0.000 0.256 38 L C -0.883 175.972 176.870 -0.025 0.000 1.010 38 L CA -1.034 53.788 54.840 -0.030 0.000 0.826 38 L CB 1.482 43.541 42.059 -0.000 0.000 1.405 38 L HN 1.195 nan 8.230 nan 0.000 0.410 39 A N 1.347 124.147 122.820 -0.034 0.000 2.422 39 A HA 0.916 5.236 4.320 -0.000 0.000 0.302 39 A C -0.858 176.721 177.584 -0.008 0.000 1.041 39 A CA -0.227 51.800 52.037 -0.018 0.000 0.708 39 A CB 1.772 20.753 19.000 -0.033 0.000 1.257 39 A HN 1.610 nan 8.150 nan 0.000 0.414 40 V N -0.498 119.418 119.914 0.004 0.000 3.040 40 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 40 V C -0.462 175.613 176.094 -0.033 0.000 1.115 40 V CA -1.201 61.084 62.300 -0.025 0.000 0.998 40 V CB 1.850 33.649 31.823 -0.039 0.000 1.042 40 V HN 0.865 nan 8.190 nan 0.000 0.433 41 R N 1.458 121.922 120.500 -0.060 0.000 2.295 41 R HA 0.646 4.986 4.340 -0.000 0.000 0.324 41 R C 0.487 176.746 176.300 -0.067 0.000 0.968 41 R CA -0.115 55.964 56.100 -0.035 0.000 0.837 41 R CB 1.883 32.176 30.300 -0.011 0.000 1.133 41 R HN 1.109 nan 8.270 nan 0.000 0.450 42 G N 1.105 109.889 108.800 -0.026 0.000 2.508 42 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.278 42 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.278 42 G C 0.479 175.377 174.900 -0.003 0.000 1.389 42 G CA -0.389 44.698 45.100 -0.022 0.000 1.050 42 G HN 0.540 nan 8.290 nan 0.000 0.522 43 K N -0.818 119.589 120.400 0.012 0.000 2.097 43 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 43 K C 0.225 176.848 176.600 0.039 0.000 1.050 43 K CA 1.712 58.011 56.287 0.020 0.000 0.938 43 K CB 0.126 32.641 32.500 0.024 0.000 0.718 43 K HN 0.588 nan 8.250 nan 0.000 0.442 44 D N -0.753 119.683 120.400 0.061 0.000 3.216 44 D HA 0.102 4.742 4.640 -0.000 0.000 0.348 44 D C -0.628 175.732 176.300 0.100 0.000 1.407 44 D CA -0.673 53.371 54.000 0.074 0.000 0.744 44 D CB -0.849 39.995 40.800 0.074 0.000 1.264 44 D HN 0.222 nan 8.370 nan 0.000 0.543 45 C N -1.902 117.454 119.300 0.094 0.000 3.306 45 C HA 0.938 5.398 4.460 -0.000 0.000 0.335 45 C C -1.053 173.978 174.990 0.069 0.000 1.382 45 C CA -0.492 58.586 59.018 0.100 0.000 1.254 45 C CB 1.593 29.430 27.740 0.162 0.000 1.555 45 C HN 0.194 nan 8.230 nan 0.000 0.463 46 T N 1.321 115.905 114.554 0.050 0.000 2.971 46 T HA 0.662 5.012 4.350 -0.000 0.000 0.304 46 T C -0.853 173.856 174.700 0.015 0.000 1.038 46 T CA -0.336 61.791 62.100 0.044 0.000 1.007 46 T CB 1.576 70.487 68.868 0.072 0.000 1.055 46 T HN 0.916 nan 8.240 nan 0.000 0.451 47 V N 3.251 123.173 119.914 0.014 0.000 2.628 47 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 47 V C -0.247 175.852 176.094 0.009 0.000 1.045 47 V CA -0.956 61.338 62.300 -0.010 0.000 0.905 47 V CB 1.878 33.716 31.823 0.025 0.000 0.997 47 V HN 0.807 nan 8.190 nan 0.000 0.436 48 V N 2.220 122.132 119.914 -0.003 0.000 2.483 48 V HA 0.732 4.852 4.120 -0.000 0.000 0.297 48 V C -0.876 175.204 176.094 -0.024 0.000 1.027 48 V CA -0.595 61.707 62.300 0.004 0.000 0.855 48 V CB 1.362 33.205 31.823 0.034 0.000 0.995 48 V HN 0.578 nan 8.190 nan 0.000 0.424 49 I N 4.047 124.599 120.570 -0.030 0.000 2.460 49 I HA 0.813 4.983 4.170 -0.000 0.000 0.298 49 I C 0.364 176.436 176.117 -0.075 0.000 0.989 49 I CA 0.289 61.551 61.300 -0.064 0.000 1.173 49 I CB 1.914 39.874 38.000 -0.066 0.000 1.338 49 I HN 0.949 nan 8.210 nan 0.000 0.456 50 S N 4.514 120.153 115.700 -0.103 0.000 2.541 50 S HA 0.518 4.988 4.470 -0.000 0.000 0.271 50 S C -1.077 173.438 174.600 -0.141 0.000 1.133 50 S CA -0.765 57.377 58.200 -0.096 0.000 0.876 50 S CB 1.123 64.291 63.200 -0.053 0.000 1.105 50 S HN 0.555 nan 8.310 nan 0.000 0.470 51 Q N 1.962 121.684 119.800 -0.130 0.000 2.354 51 Q HA 0.349 4.689 4.340 -0.000 0.000 0.244 51 Q C -0.640 175.312 176.000 -0.080 0.000 0.969 51 Q CA -0.085 55.641 55.803 -0.128 0.000 0.885 51 Q CB 0.884 29.596 28.738 -0.044 0.000 1.241 51 Q HN 0.499 nan 8.270 nan 0.000 0.461 52 K N 1.873 122.242 120.400 -0.052 0.000 2.463 52 K HA 0.302 4.622 4.320 -0.000 0.000 0.255 52 K C -1.354 175.259 176.600 0.021 0.000 0.942 52 K CA -0.461 55.825 56.287 -0.002 0.000 0.814 52 K CB 0.853 33.350 32.500 -0.005 0.000 1.122 52 K HN 0.347 nan 8.250 nan 0.000 0.425 53 K N 3.606 124.026 120.400 0.034 0.000 2.575 53 K HA 0.268 4.588 4.320 -0.000 0.000 0.236 53 K C -1.194 175.435 176.600 0.048 0.000 0.976 53 K CA -0.697 55.613 56.287 0.039 0.000 0.985 53 K CB 1.929 34.445 32.500 0.027 0.000 1.198 53 K HN 0.219 nan 8.250 nan 0.000 0.464 54 V N 4.861 124.800 119.914 0.042 0.000 2.257 54 V HA 0.123 4.243 4.120 -0.000 0.000 0.269 54 V C -0.908 175.204 176.094 0.031 0.000 1.040 54 V CA -1.091 61.232 62.300 0.039 0.000 0.813 54 V CB 0.514 32.356 31.823 0.032 0.000 1.065 54 V HN 0.701 nan 8.190 nan 0.000 0.457 55 P HA -0.040 nan 4.420 nan 0.000 0.215 55 P C 0.417 177.729 177.300 0.020 0.000 1.157 55 P CA 0.567 63.682 63.100 0.024 0.000 0.856 55 P CB 0.416 32.130 31.700 0.023 0.000 0.786 56 D N 0.590 121.002 120.400 0.020 0.000 2.455 56 D HA -0.003 4.637 4.640 -0.000 0.000 0.241 56 D C 1.031 177.340 176.300 0.014 0.000 1.138 56 D CA 0.221 54.230 54.000 0.016 0.000 0.877 56 D CB 1.044 41.854 40.800 0.016 0.000 1.187 56 D HN 0.066 nan 8.370 nan 0.000 0.451 57 K N 2.860 123.267 120.400 0.012 0.000 2.365 57 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 57 K C 1.668 178.273 176.600 0.009 0.000 1.042 57 K CA 0.293 56.586 56.287 0.010 0.000 0.987 57 K CB 0.419 32.925 32.500 0.009 0.000 0.779 57 K HN 0.417 nan 8.250 nan 0.000 0.484 58 L N 1.108 122.336 121.223 0.008 0.000 2.492 58 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 58 L C 0.897 177.771 176.870 0.006 0.000 1.132 58 L CA 0.096 54.940 54.840 0.007 0.000 0.850 58 L CB -0.120 41.942 42.059 0.006 0.000 0.966 58 L HN 0.113 nan 8.230 nan 0.000 0.454 59 L N 0.597 121.824 121.223 0.008 0.000 2.417 59 L HA 0.068 4.408 4.340 -0.000 0.000 0.268 59 L C 0.187 177.060 176.870 0.004 0.000 1.158 59 L CA -0.189 54.655 54.840 0.007 0.000 0.819 59 L CB 0.632 42.697 42.059 0.011 0.000 1.112 59 L HN -0.045 nan 8.230 nan 0.000 0.458 60 D N 4.436 124.836 120.400 0.000 0.000 2.441 60 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 60 D C -1.650 174.647 176.300 -0.005 0.000 1.156 60 D CA -2.112 51.887 54.000 -0.002 0.000 0.896 60 D CB 1.412 42.209 40.800 -0.005 0.000 1.028 60 D HN 0.157 nan 8.370 nan 0.000 0.509 61 P HA -0.218 nan 4.420 nan 0.000 0.218 61 P C 1.286 178.579 177.300 -0.011 0.000 1.154 61 P CA 1.890 64.989 63.100 -0.001 0.000 0.872 61 P CB -0.004 31.698 31.700 0.003 0.000 0.790 62 T N -4.120 110.426 114.554 -0.013 0.000 2.881 62 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 62 T C 1.655 176.334 174.700 -0.035 0.000 1.068 62 T CA 1.851 63.938 62.100 -0.022 0.000 1.131 62 T CB -1.676 67.183 68.868 -0.016 0.000 0.871 62 T HN 0.263 nan 8.240 nan 0.000 0.479 63 T N -0.482 114.051 114.554 -0.034 0.000 3.100 63 T HA 0.269 4.619 4.350 -0.000 0.000 0.253 63 T C 0.533 175.189 174.700 -0.074 0.000 1.118 63 T CA -0.375 61.696 62.100 -0.048 0.000 1.058 63 T CB -0.497 68.351 68.868 -0.034 0.000 0.953 63 T HN 0.240 nan 8.240 nan 0.000 0.515 64 V N 1.978 121.854 119.914 -0.064 0.000 2.432 64 V HA 0.685 4.805 4.120 -0.000 0.000 0.275 64 V C 0.071 176.099 176.094 -0.111 0.000 1.043 64 V CA -0.320 61.933 62.300 -0.079 0.000 0.925 64 V CB 0.810 32.628 31.823 -0.009 0.000 0.985 64 V HN 0.548 nan 8.190 nan 0.000 0.466 65 S N 3.564 119.120 115.700 -0.239 0.000 2.580 65 S HA 0.530 5.000 4.470 -0.000 0.000 0.281 65 S C -1.217 173.072 174.600 -0.518 0.000 1.129 65 S CA -0.460 57.587 58.200 -0.255 0.000 0.862 65 S CB 1.031 64.060 63.200 -0.285 0.000 1.090 65 S HN 0.506 nan 8.310 nan 0.000 0.451 66 Y N 2.521 122.676 120.300 -0.242 0.000 2.682 66 Y HA 0.536 5.086 4.550 -0.000 0.000 0.251 66 Y C 0.174 175.952 175.900 -0.203 0.000 1.172 66 Y CA -0.267 57.743 58.100 -0.150 0.000 1.186 66 Y CB 0.618 39.076 38.460 -0.003 0.000 1.216 66 Y HN 0.451 nan 8.280 nan 0.000 0.540 67 I N 0.711 121.070 120.570 -0.353 0.000 2.404 67 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 67 I C -1.042 174.778 176.117 -0.496 0.000 0.992 67 I CA -0.640 60.545 61.300 -0.191 0.000 1.149 67 I CB 1.589 39.562 38.000 -0.044 0.000 1.315 67 I HN -0.108 nan 8.210 nan 0.000 0.446 68 F N 3.610 123.590 119.950 0.050 0.000 2.588 68 F HA 0.413 4.940 4.527 -0.000 0.000 0.314 68 F C -0.270 175.560 175.800 0.050 0.000 1.069 68 F CA -0.740 57.284 58.000 0.041 0.000 0.931 68 F CB 1.651 40.645 39.000 -0.009 0.000 1.260 68 F HN 0.264 nan 8.300 nan 0.000 0.465 69 C N 4.079 123.544 119.300 0.275 0.000 2.223 69 C HA 0.352 4.812 4.460 -0.000 0.000 0.324 69 C C 1.622 176.685 174.990 0.121 0.000 1.196 69 C CA -0.589 58.553 59.018 0.207 0.000 1.628 69 C CB -0.709 27.202 27.740 0.286 0.000 2.229 69 C HN 0.648 nan 8.230 nan 0.000 0.486 70 I N 2.280 122.868 120.570 0.029 0.000 2.584 70 I HA 0.011 4.181 4.170 -0.000 0.000 0.255 70 I C 1.449 177.579 176.117 0.022 0.000 1.145 70 I CA 1.261 62.579 61.300 0.030 0.000 1.462 70 I CB -0.855 37.154 38.000 0.015 0.000 1.102 70 I HN 0.790 nan 8.210 nan 0.000 0.433 71 S N -0.892 114.820 115.700 0.020 0.000 2.643 71 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 71 S C 0.569 175.217 174.600 0.080 0.000 1.166 71 S CA -0.725 57.499 58.200 0.039 0.000 0.815 71 S CB 2.078 65.283 63.200 0.008 0.000 1.139 71 S HN -0.016 nan 8.310 nan 0.000 0.472 72 R N 0.718 121.270 120.500 0.088 0.000 2.154 72 R HA -0.089 4.250 4.340 -0.000 0.000 0.248 72 R C 1.949 178.338 176.300 0.148 0.000 1.155 72 R CA 3.065 59.235 56.100 0.117 0.000 0.979 72 R CB -1.143 29.212 30.300 0.090 0.000 0.869 72 R HN 0.905 nan 8.270 nan 0.000 0.452 73 T N -3.377 111.239 114.554 0.104 0.000 3.000 73 T HA 0.327 4.677 4.350 -0.000 0.000 0.248 73 T C 0.883 175.614 174.700 0.052 0.000 1.034 73 T CA -0.151 62.013 62.100 0.107 0.000 1.060 73 T CB 0.178 69.088 68.868 0.070 0.000 0.983 73 T HN 0.043 nan 8.240 nan 0.000 0.482 74 I N 2.146 122.691 120.570 -0.041 0.000 2.353 74 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 74 I C 0.533 176.378 176.117 -0.454 0.000 0.992 74 I CA -0.934 60.265 61.300 -0.168 0.000 1.268 74 I CB 1.550 39.481 38.000 -0.115 0.000 1.387 74 I HN 0.290 nan 8.210 nan 0.000 0.478 75 G N 6.422 114.684 108.800 -0.897 0.000 2.453 75 G HA2 0.733 4.693 3.960 -0.000 0.000 0.323 75 G HA3 0.733 4.693 3.960 -0.000 0.000 0.323 75 G C -1.174 173.393 174.900 -0.555 0.000 1.198 75 G CA -0.609 43.529 45.100 -1.603 0.000 0.959 75 G HN 0.528 nan 8.290 nan 0.000 0.482 76 M N 2.485 121.920 119.600 -0.274 0.000 2.271 76 M HA 0.531 5.011 4.480 -0.000 0.000 0.285 76 M C -1.834 174.472 176.300 0.010 0.000 1.059 76 M CA -0.833 54.366 55.300 -0.167 0.000 0.940 76 M CB 2.157 34.646 32.600 -0.185 0.000 1.636 76 M HN 0.464 nan 8.290 nan 0.000 0.460 77 V N 6.121 126.002 119.914 -0.055 0.000 2.435 77 V HA 0.699 4.819 4.120 -0.000 0.000 0.290 77 V C -1.221 174.884 176.094 0.017 0.000 1.030 77 V CA -0.322 62.010 62.300 0.053 0.000 0.881 77 V CB 1.995 33.830 31.823 0.020 0.000 0.983 77 V HN 0.717 nan 8.190 nan 0.000 0.445 78 V N 6.002 126.015 119.914 0.165 0.000 2.459 78 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 78 V C -0.277 175.892 176.094 0.126 0.000 1.029 78 V CA -0.748 61.624 62.300 0.121 0.000 0.874 78 V CB 1.940 33.880 31.823 0.196 0.000 0.985 78 V HN 0.953 nan 8.190 nan 0.000 0.438 79 N N 3.026 121.744 118.700 0.030 0.000 2.469 79 N HA 0.758 5.498 4.740 -0.000 0.000 0.253 79 N C 0.091 175.607 175.510 0.011 0.000 0.970 79 N CA 0.363 53.403 53.050 -0.016 0.000 0.940 79 N CB 1.660 40.129 38.487 -0.029 0.000 1.128 79 N HN 1.135 nan 8.380 nan 0.000 0.503 80 G N 1.933 110.747 108.800 0.024 0.000 2.356 80 G HA2 0.077 4.037 3.960 -0.000 0.000 0.300 80 G HA3 0.077 4.037 3.960 -0.000 0.000 0.300 80 G C -3.199 171.787 174.900 0.143 0.000 1.331 80 G CA -0.999 44.135 45.100 0.056 0.000 0.905 80 G HN 0.224 nan 8.290 nan 0.000 0.587 81 P HA 0.225 nan 4.420 nan 0.000 0.267 81 P C 0.970 178.394 177.300 0.207 0.000 1.201 81 P CA -0.329 62.864 63.100 0.156 0.000 0.775 81 P CB 0.748 32.496 31.700 0.081 0.000 0.854 82 I N 4.700 125.387 120.570 0.195 0.000 2.333 82 I HA -0.032 4.138 4.170 -0.000 0.000 0.246 82 I C -0.945 175.194 176.117 0.036 0.000 1.106 82 I CA 0.849 62.198 61.300 0.082 0.000 1.411 82 I CB -1.264 36.695 38.000 -0.070 0.000 1.082 82 I HN 0.394 nan 8.210 nan 0.000 0.420 83 P HA -0.166 nan 4.420 nan 0.000 0.216 83 P C 0.828 178.118 177.300 -0.017 0.000 1.150 83 P CA 1.647 64.747 63.100 -0.000 0.000 0.837 83 P CB -0.063 31.637 31.700 -0.001 0.000 0.786 84 D N -0.248 120.148 120.400 -0.006 0.000 2.194 84 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 84 D C 2.188 178.462 176.300 -0.044 0.000 0.964 84 D CA 1.143 55.126 54.000 -0.028 0.000 0.846 84 D CB -0.686 40.105 40.800 -0.016 0.000 0.962 84 D HN 0.071 nan 8.370 nan 0.000 0.490 85 A N 0.553 123.366 122.820 -0.013 0.000 1.933 85 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 85 A C 2.130 179.563 177.584 -0.252 0.000 1.175 85 A CA 1.165 53.171 52.037 -0.052 0.000 0.628 85 A CB -0.274 18.805 19.000 0.131 0.000 0.814 85 A HN 0.113 nan 8.150 nan 0.000 0.444 86 R N -0.793 119.616 120.500 -0.151 0.000 2.100 86 R HA -0.053 4.287 4.340 -0.000 0.000 0.220 86 R C 2.182 178.378 176.300 -0.174 0.000 1.091 86 R CA 1.208 57.193 56.100 -0.191 0.000 0.986 86 R CB -0.404 29.875 30.300 -0.034 0.000 0.888 86 R HN 0.815 nan 8.270 nan 0.000 0.444 87 N N 0.869 119.499 118.700 -0.117 0.000 2.069 87 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 87 N C 1.802 177.248 175.510 -0.106 0.000 1.031 87 N CA 1.403 54.397 53.050 -0.093 0.000 0.852 87 N CB -0.038 38.402 38.487 -0.079 0.000 1.018 87 N HN 0.183 nan 8.380 nan 0.000 0.423 88 A N 0.623 123.367 122.820 -0.128 0.000 1.877 88 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 88 A C 2.433 179.917 177.584 -0.166 0.000 1.186 88 A CA 1.733 53.704 52.037 -0.110 0.000 0.620 88 A CB -1.339 17.597 19.000 -0.107 0.000 0.822 88 A HN 0.543 nan 8.150 nan 0.000 0.443 89 A N -0.272 122.334 122.820 -0.357 0.000 1.851 89 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 89 A C 2.144 179.613 177.584 -0.191 0.000 1.195 89 A CA 1.907 53.684 52.037 -0.432 0.000 0.622 89 A CB -0.913 17.501 19.000 -0.977 0.000 0.831 89 A HN 0.766 nan 8.150 nan 0.000 0.444 90 L N -0.249 120.880 121.223 -0.156 0.000 1.997 90 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 90 L C 2.445 179.283 176.870 -0.053 0.000 1.074 90 L CA 2.837 57.633 54.840 -0.075 0.000 0.763 90 L CB -0.775 41.248 42.059 -0.060 0.000 0.890 90 L HN 0.446 nan 8.230 nan 0.000 0.434 91 R N 0.027 120.496 120.500 -0.052 0.000 2.091 91 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 91 R C 2.122 178.401 176.300 -0.034 0.000 1.136 91 R CA 1.894 57.976 56.100 -0.030 0.000 0.959 91 R CB -1.098 29.195 30.300 -0.012 0.000 0.856 91 R HN 0.544 nan 8.270 nan 0.000 0.437 92 A N 0.433 123.233 122.820 -0.034 0.000 1.930 92 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 92 A C 2.023 179.579 177.584 -0.046 0.000 1.175 92 A CA 1.690 53.703 52.037 -0.040 0.000 0.627 92 A CB -0.390 18.635 19.000 0.041 0.000 0.815 92 A HN 0.402 nan 8.150 nan 0.000 0.443 93 K N -0.224 120.159 120.400 -0.029 0.000 2.002 93 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 93 K C 2.386 178.977 176.600 -0.016 0.000 1.048 93 K CA 1.203 57.481 56.287 -0.015 0.000 0.930 93 K CB -0.387 32.112 32.500 -0.002 0.000 0.714 93 K HN 0.424 nan 8.250 nan 0.000 0.438 94 A N 1.939 124.748 122.820 -0.019 0.000 1.865 94 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 94 A C 1.976 179.555 177.584 -0.008 0.000 1.191 94 A CA 1.691 53.719 52.037 -0.016 0.000 0.623 94 A CB -0.484 18.504 19.000 -0.020 0.000 0.826 94 A HN 0.224 nan 8.150 nan 0.000 0.444 95 E N -0.169 120.020 120.200 -0.019 0.000 2.171 95 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 95 E C 2.219 178.823 176.600 0.006 0.000 0.997 95 E CA 1.249 57.642 56.400 -0.012 0.000 0.810 95 E CB -0.494 29.169 29.700 -0.061 0.000 0.738 95 E HN 0.629 nan 8.360 nan 0.000 0.467 96 A N 1.151 123.956 122.820 -0.027 0.000 1.898 96 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 96 A C 2.396 180.015 177.584 0.058 0.000 1.183 96 A CA 1.530 53.552 52.037 -0.025 0.000 0.622 96 A CB -0.358 18.607 19.000 -0.059 0.000 0.824 96 A HN 0.261 nan 8.150 nan 0.000 0.444 97 A N -0.297 122.550 122.820 0.045 0.000 1.873 97 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 97 A C 2.040 179.675 177.584 0.086 0.000 1.186 97 A CA 1.666 53.737 52.037 0.056 0.000 0.616 97 A CB -0.540 18.470 19.000 0.018 0.000 0.823 97 A HN 0.623 nan 8.150 nan 0.000 0.442 98 E N -1.196 119.045 120.200 0.070 0.000 2.077 98 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 98 E C 1.792 178.478 176.600 0.142 0.000 0.989 98 E CA 1.368 57.814 56.400 0.077 0.000 0.800 98 E CB -0.268 29.459 29.700 0.045 0.000 0.746 98 E HN 0.571 nan 8.360 nan 0.000 0.452 99 F N 1.679 121.645 119.950 0.027 0.000 2.095 99 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 99 F C 2.537 178.355 175.800 0.030 0.000 1.104 99 F CA 2.088 60.131 58.000 0.072 0.000 1.232 99 F CB -0.250 38.737 39.000 -0.022 0.000 0.987 99 F HN -0.041 nan 8.300 nan 0.000 0.475 100 R N -0.223 120.432 120.500 0.258 0.000 2.080 100 R HA -0.272 4.068 4.340 -0.000 0.000 0.236 100 R C 2.215 178.531 176.300 0.027 0.000 1.137 100 R CA 2.338 58.519 56.100 0.135 0.000 0.943 100 R CB -1.768 28.620 30.300 0.146 0.000 0.846 100 R HN 0.505 nan 8.270 nan 0.000 0.431 101 Y N 1.027 121.285 120.300 -0.070 0.000 2.097 101 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 101 Y C 1.775 177.546 175.900 -0.215 0.000 1.152 101 Y CA 2.384 60.418 58.100 -0.110 0.000 1.136 101 Y CB -0.113 38.292 38.460 -0.092 0.000 0.975 101 Y HN 0.089 nan 8.280 nan 0.000 0.498 102 K N -1.444 118.780 120.400 -0.293 0.000 2.103 102 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 102 K C 1.235 177.282 176.600 -0.921 0.000 1.052 102 K CA 1.655 57.534 56.287 -0.681 0.000 0.945 102 K CB -0.209 31.785 32.500 -0.844 0.000 0.722 102 K HN 0.381 nan 8.250 nan 0.000 0.443 103 Y N -0.817 119.204 120.300 -0.466 0.000 2.467 103 Y HA 0.240 4.790 4.550 -0.000 0.000 0.250 103 Y C 1.177 176.962 175.900 -0.192 0.000 1.155 103 Y CA 0.034 57.866 58.100 -0.447 0.000 1.249 103 Y CB 0.926 38.834 38.460 -0.920 0.000 1.146 103 Y HN 0.161 nan 8.280 nan 0.000 0.524 104 G N 0.551 109.302 108.800 -0.082 0.000 2.176 104 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 104 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 104 G C -0.351 174.693 174.900 0.240 0.000 1.024 104 G CA 0.614 45.746 45.100 0.052 0.000 0.755 104 G HN 0.592 nan 8.290 nan 0.000 0.507 105 Y N -2.821 117.543 120.300 0.107 0.000 2.641 105 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 105 Y C -0.750 175.315 175.900 0.275 0.000 1.174 105 Y CA -1.830 56.364 58.100 0.156 0.000 1.057 105 Y CB 0.470 39.013 38.460 0.138 0.000 1.322 105 Y HN -0.002 nan 8.280 nan 0.000 0.457 106 D N 3.650 124.241 120.400 0.318 0.000 2.450 106 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 106 D C 0.027 176.364 176.300 0.063 0.000 1.162 106 D CA 0.450 54.555 54.000 0.176 0.000 0.879 106 D CB 0.982 41.861 40.800 0.130 0.000 1.163 106 D HN 0.838 nan 8.370 nan 0.000 0.472 107 M N 3.917 123.399 119.600 -0.196 0.000 2.284 107 M HA 0.087 4.567 4.480 -0.000 0.000 0.351 107 M C -2.349 173.659 176.300 -0.487 0.000 1.443 107 M CA -0.562 54.204 55.300 -0.890 0.000 1.031 107 M CB 0.559 32.534 32.600 -1.040 0.000 1.893 107 M HN -0.008 nan 8.290 nan 0.000 0.456 108 P HA 0.075 nan 4.420 nan 0.000 0.276 108 P C 0.306 177.389 177.300 -0.361 0.000 1.230 108 P CA -0.464 62.475 63.100 -0.268 0.000 0.776 108 P CB 0.824 32.415 31.700 -0.182 0.000 0.888 109 C N 3.634 122.773 119.300 -0.269 0.000 2.369 109 C HA -0.241 4.219 4.460 -0.000 0.000 0.273 109 C C 2.274 176.975 174.990 -0.482 0.000 1.172 109 C CA 2.286 61.133 59.018 -0.287 0.000 1.791 109 C CB -1.492 26.195 27.740 -0.089 0.000 2.086 109 C HN 0.721 nan 8.230 nan 0.000 0.459 110 D N 0.425 120.418 120.400 -0.679 0.000 2.144 110 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 110 D C 2.122 178.063 176.300 -0.599 0.000 0.984 110 D CA 1.867 55.265 54.000 -1.004 0.000 0.834 110 D CB -0.919 39.160 40.800 -1.203 0.000 0.955 110 D HN 0.467 nan 8.370 nan 0.000 0.465 111 V N 1.020 120.635 119.914 -0.498 0.000 2.358 111 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 111 V C 2.625 178.401 176.094 -0.530 0.000 1.047 111 V CA 1.243 63.273 62.300 -0.450 0.000 1.035 111 V CB -0.696 30.856 31.823 -0.451 0.000 0.658 111 V HN 0.150 nan 8.190 nan 0.000 0.452 112 L N 1.234 122.090 121.223 -0.611 0.000 2.079 112 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 112 L C 2.404 178.792 176.870 -0.804 0.000 1.081 112 L CA 2.354 56.789 54.840 -0.674 0.000 0.752 112 L CB -1.129 40.490 42.059 -0.733 0.000 0.896 112 L HN 0.210 nan 8.230 nan 0.000 0.433 113 A N -0.179 122.139 122.820 -0.836 0.000 1.845 113 A HA -0.281 4.039 4.320 -0.000 0.000 0.215 113 A C 2.463 179.590 177.584 -0.762 0.000 1.195 113 A CA 2.050 53.670 52.037 -0.694 0.000 0.616 113 A CB -0.780 18.059 19.000 -0.268 0.000 0.832 113 A HN 0.531 nan 8.150 nan 0.000 0.443 114 K N -0.687 119.131 120.400 -0.970 0.000 2.089 114 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 114 K C 2.252 178.551 176.600 -0.503 0.000 1.048 114 K CA 2.036 57.753 56.287 -0.949 0.000 0.926 114 K CB -0.158 32.008 32.500 -0.556 0.000 0.714 114 K HN 0.290 nan 8.250 nan 0.000 0.448 115 R N 0.344 120.600 120.500 -0.406 0.000 2.092 115 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 115 R C 2.084 178.239 176.300 -0.243 0.000 1.119 115 R CA 1.664 57.602 56.100 -0.270 0.000 0.970 115 R CB -0.277 29.881 30.300 -0.236 0.000 0.864 115 R HN 0.248 nan 8.270 nan 0.000 0.440 116 M N -0.156 119.277 119.600 -0.278 0.000 2.200 116 M HA 0.104 4.584 4.480 -0.000 0.000 0.265 116 M C 2.175 178.388 176.300 -0.145 0.000 1.066 116 M CA 1.585 56.788 55.300 -0.162 0.000 1.127 116 M CB -1.131 31.428 32.600 -0.068 0.000 1.379 116 M HN 0.309 nan 8.290 nan 0.000 0.420 117 A N 0.815 123.516 122.820 -0.199 0.000 1.877 117 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 117 A C 2.022 179.526 177.584 -0.133 0.000 1.186 117 A CA 1.992 53.952 52.037 -0.129 0.000 0.620 117 A CB -1.151 17.747 19.000 -0.169 0.000 0.822 117 A HN 0.613 nan 8.150 nan 0.000 0.443 118 N N -0.692 117.908 118.700 -0.167 0.000 2.223 118 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 118 N C 1.516 176.902 175.510 -0.207 0.000 1.016 118 N CA 1.009 53.974 53.050 -0.142 0.000 0.863 118 N CB -0.166 38.246 38.487 -0.124 0.000 0.983 118 N HN 0.292 nan 8.380 nan 0.000 0.429 119 L N 0.739 121.814 121.223 -0.246 0.000 2.056 119 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 119 L C 2.234 178.639 176.870 -0.775 0.000 1.078 119 L CA 1.500 56.113 54.840 -0.377 0.000 0.749 119 L CB -0.563 41.359 42.059 -0.228 0.000 0.901 119 L HN 0.020 nan 8.230 nan 0.000 0.433 120 S N -1.213 114.185 115.700 -0.503 0.000 2.368 120 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 120 S C 1.835 176.209 174.600 -0.378 0.000 1.029 120 S CA 0.900 58.821 58.200 -0.465 0.000 0.988 120 S CB -0.299 62.826 63.200 -0.125 0.000 0.838 120 S HN 0.476 nan 8.310 nan 0.000 0.462 121 Q N 1.272 120.935 119.800 -0.228 0.000 2.133 121 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 121 Q C 1.998 177.905 176.000 -0.155 0.000 0.991 121 Q CA 1.577 57.306 55.803 -0.122 0.000 0.867 121 Q CB -0.533 28.164 28.738 -0.068 0.000 0.911 121 Q HN 0.581 nan 8.270 nan 0.000 0.417 122 I N 0.110 120.519 120.570 -0.268 0.000 2.208 122 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 122 I C 1.886 177.962 176.117 -0.068 0.000 1.097 122 I CA 1.173 62.364 61.300 -0.182 0.000 1.363 122 I CB -0.524 37.353 38.000 -0.205 0.000 1.051 122 I HN 0.172 nan 8.210 nan 0.000 0.413 123 Y N 0.323 120.582 120.300 -0.067 0.000 2.421 123 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 123 Y C 2.769 178.624 175.900 -0.075 0.000 1.136 123 Y CA 0.646 58.688 58.100 -0.096 0.000 1.255 123 Y CB -1.838 36.561 38.460 -0.101 0.000 0.991 123 Y HN 0.102 nan 8.280 nan 0.000 0.552 124 T N -0.680 113.899 114.554 0.042 0.000 2.951 124 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 124 T C 1.846 176.515 174.700 -0.052 0.000 1.073 124 T CA 1.403 63.500 62.100 -0.005 0.000 1.134 124 T CB 0.025 68.886 68.868 -0.011 0.000 0.884 124 T HN 0.415 nan 8.240 nan 0.000 0.479 125 Q N -0.328 119.449 119.800 -0.037 0.000 2.402 125 Q HA 0.181 4.521 4.340 -0.000 0.000 0.231 125 Q C 0.342 176.337 176.000 -0.009 0.000 0.888 125 Q CA 0.013 55.785 55.803 -0.051 0.000 0.938 125 Q CB 0.595 29.315 28.738 -0.031 0.000 1.086 125 Q HN 0.233 nan 8.270 nan 0.000 0.543 126 R N -0.092 120.428 120.500 0.033 0.000 2.265 126 R HA 0.376 4.716 4.340 -0.000 0.000 0.319 126 R C 0.465 176.812 176.300 0.079 0.000 1.006 126 R CA 0.267 56.421 56.100 0.089 0.000 0.880 126 R CB 1.390 31.779 30.300 0.148 0.000 1.077 126 R HN 0.159 nan 8.270 nan 0.000 0.454 127 A N 3.451 126.338 122.820 0.111 0.000 1.933 127 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 127 A C 1.743 179.403 177.584 0.126 0.000 1.175 127 A CA 1.350 53.445 52.037 0.097 0.000 0.628 127 A CB -0.576 18.478 19.000 0.089 0.000 0.814 127 A HN 0.914 nan 8.150 nan 0.000 0.444 128 Y N -2.810 117.490 120.300 0.001 0.000 2.544 128 Y HA 0.397 4.947 4.550 -0.000 0.000 0.286 128 Y C 0.595 176.480 175.900 -0.026 0.000 1.141 128 Y CA -0.254 57.839 58.100 -0.012 0.000 1.299 128 Y CB 0.041 38.494 38.460 -0.013 0.000 1.030 128 Y HN 0.054 nan 8.280 nan 0.000 0.543 129 M N 3.831 123.104 119.600 -0.545 0.000 2.113 129 M HA 0.270 4.750 4.480 -0.000 0.000 0.352 129 M C -0.165 175.973 176.300 -0.270 0.000 1.170 129 M CA -0.574 54.392 55.300 -0.557 0.000 1.053 129 M CB 1.202 33.506 32.600 -0.493 0.000 1.601 129 M HN 0.413 nan 8.290 nan 0.000 0.459 130 R N 3.861 124.199 120.500 -0.270 0.000 2.531 130 R HA 0.674 5.014 4.340 -0.000 0.000 0.273 130 R C -2.697 173.507 176.300 -0.159 0.000 1.070 130 R CA -1.272 54.740 56.100 -0.148 0.000 1.112 130 R CB -0.076 30.156 30.300 -0.113 0.000 1.049 130 R HN 0.249 nan 8.270 nan 0.000 0.508 131 P HA 0.087 nan 4.420 nan 0.000 0.274 131 P C -0.855 176.433 177.300 -0.020 0.000 1.256 131 P CA -0.410 62.723 63.100 0.055 0.000 0.795 131 P CB 0.528 32.266 31.700 0.064 0.000 1.038 132 L N 0.661 121.897 121.223 0.023 0.000 2.282 132 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 132 L C 1.252 178.103 176.870 -0.031 0.000 1.033 132 L CA -0.528 54.299 54.840 -0.022 0.000 0.807 132 L CB 1.019 43.078 42.059 -0.000 0.000 1.209 132 L HN 0.482 nan 8.230 nan 0.000 0.423 133 G N 3.939 112.725 108.800 -0.024 0.000 3.008 133 G HA2 0.395 4.355 3.960 -0.000 0.000 0.272 133 G HA3 0.395 4.355 3.960 -0.000 0.000 0.272 133 G C -0.202 174.681 174.900 -0.028 0.000 0.764 133 G CA 0.007 45.093 45.100 -0.023 0.000 2.029 133 G HN 0.421 nan 8.290 nan 0.000 0.587 134 V N -0.994 118.881 119.914 -0.065 0.000 3.147 134 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 134 V C -0.754 175.290 176.094 -0.083 0.000 1.302 134 V CA -1.471 60.800 62.300 -0.047 0.000 1.015 134 V CB 1.861 33.669 31.823 -0.024 0.000 1.086 134 V HN 0.166 nan 8.190 nan 0.000 0.437 135 I N 3.443 123.979 120.570 -0.057 0.000 2.389 135 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 135 I C -0.794 175.280 176.117 -0.072 0.000 0.999 135 I CA -0.594 60.677 61.300 -0.048 0.000 1.129 135 I CB 1.848 39.847 38.000 -0.003 0.000 1.288 135 I HN 0.496 nan 8.210 nan 0.000 0.444 136 L N 6.099 127.259 121.223 -0.105 0.000 2.282 136 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 136 L C -0.251 176.403 176.870 -0.361 0.000 1.033 136 L CA -0.429 54.225 54.840 -0.311 0.000 0.807 136 L CB 1.401 43.208 42.059 -0.419 0.000 1.209 136 L HN 0.507 nan 8.230 nan 0.000 0.423 137 T N 3.018 117.331 114.554 -0.402 0.000 2.756 137 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 137 T C -0.464 174.022 174.700 -0.357 0.000 0.985 137 T CA -0.249 61.705 62.100 -0.243 0.000 0.955 137 T CB 0.288 69.074 68.868 -0.138 0.000 0.930 137 T HN 0.103 nan 8.240 nan 0.000 0.451 138 F N 2.779 122.762 119.950 0.055 0.000 2.421 138 F HA 0.635 5.162 4.527 -0.000 0.000 0.337 138 F C 0.429 176.253 175.800 0.039 0.000 1.105 138 F CA -0.959 57.046 58.000 0.008 0.000 1.049 138 F CB 1.485 40.486 39.000 0.002 0.000 1.139 138 F HN 0.328 nan 8.300 nan 0.000 0.479 139 V N 0.089 120.073 119.914 0.117 0.000 2.962 139 V HA 0.975 5.095 4.120 -0.000 0.000 0.313 139 V C -0.623 175.496 176.094 0.042 0.000 1.099 139 V CA -0.700 61.658 62.300 0.097 0.000 0.971 139 V CB 1.383 33.253 31.823 0.079 0.000 1.028 139 V HN 0.929 nan 8.190 nan 0.000 0.430 140 S N 1.333 117.090 115.700 0.095 0.000 2.669 140 S HA 0.647 5.117 4.470 -0.000 0.000 0.266 140 S C -1.302 173.358 174.600 0.101 0.000 1.149 140 S CA -0.224 58.028 58.200 0.086 0.000 0.842 140 S CB 1.504 64.728 63.200 0.040 0.000 1.160 140 S HN 1.621 nan 8.310 nan 0.000 0.487 141 V N 1.918 121.888 119.914 0.093 0.000 2.271 141 V HA 0.374 4.494 4.120 -0.000 0.000 0.259 141 V C -0.140 175.996 176.094 0.071 0.000 1.030 141 V CA -0.383 61.969 62.300 0.087 0.000 0.957 141 V CB -0.276 31.602 31.823 0.091 0.000 1.186 141 V HN 0.956 nan 8.190 nan 0.000 0.471 142 D N 2.310 122.748 120.400 0.063 0.000 2.629 142 D HA -0.126 4.514 4.640 -0.000 0.000 0.228 142 D C 1.478 177.804 176.300 0.042 0.000 1.127 142 D CA 0.550 54.575 54.000 0.041 0.000 0.855 142 D CB 0.851 41.669 40.800 0.030 0.000 1.180 142 D HN 0.786 nan 8.370 nan 0.000 0.484 143 E N 4.077 124.300 120.200 0.038 0.000 2.482 143 E HA -0.106 4.244 4.350 -0.000 0.000 0.200 143 E C 1.554 178.165 176.600 0.018 0.000 1.147 143 E CA -0.013 56.407 56.400 0.032 0.000 0.912 143 E CB -0.436 29.284 29.700 0.033 0.000 0.938 143 E HN 0.620 nan 8.360 nan 0.000 0.519 144 L N 0.522 121.763 121.223 0.031 0.000 2.588 144 L HA -0.378 3.962 4.340 -0.000 0.000 0.214 144 L C 1.369 178.277 176.870 0.063 0.000 1.093 144 L CA 1.470 56.342 54.840 0.052 0.000 0.813 144 L CB -1.777 40.327 42.059 0.076 0.000 0.880 144 L HN 0.678 nan 8.230 nan 0.000 0.446 145 G N -1.874 106.962 108.800 0.059 0.000 2.660 145 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 145 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 145 G C -2.647 172.300 174.900 0.079 0.000 1.345 145 G CA -0.640 44.497 45.100 0.062 0.000 0.877 145 G HN 0.067 nan 8.290 nan 0.000 0.549 146 P HA 0.375 nan 4.420 nan 0.000 0.264 146 P C -0.314 177.053 177.300 0.110 0.000 1.183 146 P CA 0.613 63.764 63.100 0.084 0.000 0.763 146 P CB 0.866 32.604 31.700 0.062 0.000 0.807 147 S N 2.488 118.275 115.700 0.145 0.000 2.541 147 S HA 0.652 5.122 4.470 -0.000 0.000 0.280 147 S C -0.572 174.165 174.600 0.230 0.000 1.112 147 S CA -0.510 57.831 58.200 0.234 0.000 0.925 147 S CB 0.937 64.363 63.200 0.377 0.000 1.067 147 S HN 0.228 nan 8.310 nan 0.000 0.479 148 I N 2.799 123.463 120.570 0.156 0.000 2.478 148 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 148 I C -1.743 174.385 176.117 0.020 0.000 1.042 148 I CA -0.540 60.839 61.300 0.131 0.000 1.067 148 I CB 1.480 39.517 38.000 0.062 0.000 1.233 148 I HN 0.589 nan 8.210 nan 0.000 0.431 149 Y N 4.912 125.373 120.300 0.268 0.000 2.354 149 Y HA 0.460 5.010 4.550 -0.000 0.000 0.330 149 Y C -0.270 175.862 175.900 0.386 0.000 1.011 149 Y CA -0.733 57.582 58.100 0.358 0.000 1.099 149 Y CB 2.329 40.979 38.460 0.317 0.000 1.179 149 Y HN 0.409 nan 8.280 nan 0.000 0.442 150 K N 2.100 122.802 120.400 0.503 0.000 2.270 150 K HA 0.697 5.017 4.320 -0.000 0.000 0.255 150 K C -0.769 176.068 176.600 0.394 0.000 0.936 150 K CA -0.550 55.944 56.287 0.344 0.000 0.809 150 K CB 1.437 34.043 32.500 0.176 0.000 1.131 150 K HN 0.730 nan 8.250 nan 0.000 0.427 151 T N -0.154 114.575 114.554 0.292 0.000 2.908 151 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 151 T C -0.875 173.926 174.700 0.168 0.000 1.034 151 T CA -0.836 61.429 62.100 0.276 0.000 1.010 151 T CB 1.542 70.559 68.868 0.249 0.000 1.068 151 T HN 0.644 nan 8.240 nan 0.000 0.481 152 D N 0.236 120.731 120.400 0.158 0.000 2.566 152 D HA 0.509 5.149 4.640 -0.000 0.000 0.254 152 D C -2.429 173.779 176.300 -0.153 0.000 1.090 152 D CA -2.272 51.705 54.000 -0.038 0.000 1.034 152 D CB 0.657 41.484 40.800 0.045 0.000 1.434 152 D HN 0.216 nan 8.370 nan 0.000 0.509 153 P HA -0.015 nan 4.420 nan 0.000 0.226 153 P C 0.779 178.022 177.300 -0.094 0.000 1.146 153 P CA 1.385 64.311 63.100 -0.290 0.000 0.773 153 P CB 0.062 31.495 31.700 -0.445 0.000 0.772 154 A N -0.850 121.980 122.820 0.016 0.000 2.123 154 A HA 0.411 4.731 4.320 -0.000 0.000 0.214 154 A C 1.617 179.295 177.584 0.157 0.000 1.152 154 A CA 0.866 53.026 52.037 0.206 0.000 0.728 154 A CB -1.009 18.231 19.000 0.399 0.000 0.814 154 A HN 0.235 nan 8.150 nan 0.000 0.464 155 G N -2.217 106.664 108.800 0.135 0.000 2.164 155 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.212 155 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.212 155 G C -0.182 174.853 174.900 0.225 0.000 1.031 155 G CA 0.237 45.401 45.100 0.107 0.000 0.730 155 G HN 0.934 nan 8.290 nan 0.000 0.501 156 Y N 0.307 120.706 120.300 0.166 0.000 2.528 156 Y HA 0.785 5.335 4.550 -0.000 0.000 0.335 156 Y C -0.131 175.959 175.900 0.318 0.000 1.093 156 Y CA -1.153 57.075 58.100 0.214 0.000 1.134 156 Y CB 1.427 39.997 38.460 0.183 0.000 1.253 156 Y HN 0.917 nan 8.280 nan 0.000 0.478 157 Y N 2.747 122.591 120.300 -0.761 0.000 2.677 157 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 157 Y C -2.345 173.202 175.900 -0.588 0.000 1.196 157 Y CA -1.347 56.514 58.100 -0.399 0.000 1.059 157 Y CB 0.787 39.206 38.460 -0.069 0.000 1.315 157 Y HN 0.768 nan 8.280 nan 0.000 0.455 158 V N 0.666 120.268 119.914 -0.520 0.000 3.307 158 V HA 0.816 4.936 4.120 -0.000 0.000 0.283 158 V C -0.683 175.116 176.094 -0.491 0.000 1.618 158 V CA -0.161 61.745 62.300 -0.657 0.000 1.052 158 V CB 1.968 33.406 31.823 -0.643 0.000 1.200 158 V HN 1.611 nan 8.190 nan 0.000 0.468 159 G N 1.402 109.792 108.800 -0.684 0.000 2.412 159 G HA2 0.674 4.634 3.960 -0.000 0.000 0.318 159 G HA3 0.674 4.634 3.960 -0.000 0.000 0.318 159 G C -1.797 172.707 174.900 -0.660 0.000 1.146 159 G CA -0.222 44.294 45.100 -0.974 0.000 0.882 159 G HN 0.646 nan 8.290 nan 0.000 0.501 160 Y N -0.802 119.287 120.300 -0.352 0.000 2.605 160 Y HA 0.399 4.949 4.550 -0.000 0.000 0.343 160 Y C 1.303 177.129 175.900 -0.123 0.000 1.036 160 Y CA -1.067 56.933 58.100 -0.167 0.000 1.065 160 Y CB 2.501 40.901 38.460 -0.099 0.000 1.288 160 Y HN 0.489 nan 8.280 nan 0.000 0.481 161 K N 1.037 121.500 120.400 0.105 0.000 2.186 161 K HA 0.483 4.803 4.320 -0.000 0.000 0.202 161 K C 0.004 176.631 176.600 0.045 0.000 1.052 161 K CA 0.982 57.297 56.287 0.047 0.000 0.965 161 K CB 0.365 32.889 32.500 0.039 0.000 0.746 161 K HN 0.606 nan 8.250 nan 0.000 0.457 162 A N 0.073 122.941 122.820 0.079 0.000 2.544 162 A HA 0.564 4.884 4.320 -0.000 0.000 0.291 162 A C -1.184 176.387 177.584 -0.021 0.000 1.055 162 A CA -0.560 51.489 52.037 0.020 0.000 0.651 162 A CB 1.806 20.811 19.000 0.008 0.000 1.296 162 A HN -0.076 nan 8.150 nan 0.000 0.431 163 T N -1.297 113.186 114.554 -0.119 0.000 2.827 163 T HA 0.760 5.110 4.350 -0.000 0.000 0.328 163 T C -1.448 173.154 174.700 -0.164 0.000 1.598 163 T CA 0.470 62.418 62.100 -0.254 0.000 1.043 163 T CB 1.329 69.738 68.868 -0.765 0.000 1.447 163 T HN 2.411 nan 8.240 nan 0.000 0.491 164 A N 1.595 124.333 122.820 -0.137 0.000 2.515 164 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 164 A C -0.714 176.829 177.584 -0.067 0.000 1.094 164 A CA -0.593 51.400 52.037 -0.073 0.000 0.718 164 A CB 2.076 21.062 19.000 -0.023 0.000 1.307 164 A HN 0.829 nan 8.150 nan 0.000 0.408 165 T N -0.329 114.199 114.554 -0.044 0.000 2.923 165 T HA 0.809 5.159 4.350 -0.000 0.000 0.311 165 T C -0.026 174.666 174.700 -0.014 0.000 1.183 165 T CA 0.268 62.354 62.100 -0.023 0.000 1.020 165 T CB 1.730 70.578 68.868 -0.034 0.000 1.165 165 T HN 2.528 nan 8.240 nan 0.000 0.482 166 G N 2.449 111.251 108.800 0.004 0.000 2.343 166 G HA2 0.085 4.045 3.960 -0.000 0.000 0.562 166 G HA3 0.085 4.045 3.960 -0.000 0.000 0.562 166 G C -2.661 172.247 174.900 0.013 0.000 1.269 166 G CA -0.519 44.580 45.100 -0.002 0.000 1.011 166 G HN 0.533 nan 8.290 nan 0.000 0.498 167 P HA -0.015 nan 4.420 nan 0.000 0.214 167 P C 1.166 178.476 177.300 0.017 0.000 1.163 167 P CA 1.776 64.885 63.100 0.014 0.000 0.889 167 P CB 0.037 31.742 31.700 0.008 0.000 0.790 168 K N 0.088 120.498 120.400 0.016 0.000 2.708 168 K HA 0.042 4.362 4.320 -0.000 0.000 0.219 168 K C 1.665 178.278 176.600 0.021 0.000 1.068 168 K CA -0.114 56.184 56.287 0.019 0.000 1.212 168 K CB -0.090 32.422 32.500 0.021 0.000 0.978 168 K HN 0.137 nan 8.250 nan 0.000 0.475 169 Q N 1.749 121.561 119.800 0.020 0.000 2.062 169 Q HA -0.302 4.038 4.340 -0.000 0.000 0.209 169 Q C 1.853 177.867 176.000 0.023 0.000 0.996 169 Q CA 2.017 57.832 55.803 0.019 0.000 0.859 169 Q CB 0.111 28.863 28.738 0.023 0.000 0.920 169 Q HN 0.346 nan 8.270 nan 0.000 0.415 170 Q N 0.446 120.261 119.800 0.025 0.000 2.135 170 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 170 Q C 1.724 177.741 176.000 0.029 0.000 0.981 170 Q CA 2.259 58.077 55.803 0.026 0.000 0.856 170 Q CB -0.076 28.675 28.738 0.021 0.000 0.902 170 Q HN 0.450 nan 8.270 nan 0.000 0.425 171 E N -0.259 119.957 120.200 0.027 0.000 2.047 171 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 171 E C 1.901 178.524 176.600 0.040 0.000 0.987 171 E CA 1.511 57.928 56.400 0.029 0.000 0.799 171 E CB -0.221 29.493 29.700 0.023 0.000 0.752 171 E HN 0.464 nan 8.360 nan 0.000 0.449 172 I N 0.567 121.161 120.570 0.040 0.000 2.226 172 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 172 I C 2.115 178.263 176.117 0.052 0.000 1.100 172 I CA 1.266 62.596 61.300 0.049 0.000 1.374 172 I CB -0.609 37.414 38.000 0.040 0.000 1.057 172 I HN 0.109 nan 8.210 nan 0.000 0.413 173 T N 0.499 115.078 114.554 0.042 0.000 2.595 173 T HA -0.212 4.138 4.350 -0.000 0.000 0.264 173 T C 2.023 176.760 174.700 0.062 0.000 1.058 173 T CA 2.537 64.666 62.100 0.048 0.000 1.166 173 T CB -0.774 68.121 68.868 0.045 0.000 0.863 173 T HN 0.556 nan 8.240 nan 0.000 0.415 174 T N 1.641 116.229 114.554 0.057 0.000 2.778 174 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 174 T C 1.887 176.634 174.700 0.079 0.000 1.050 174 T CA 1.444 63.580 62.100 0.060 0.000 1.137 174 T CB -0.576 68.320 68.868 0.046 0.000 0.860 174 T HN 0.300 nan 8.240 nan 0.000 0.468 175 N N 1.849 120.600 118.700 0.085 0.000 2.058 175 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 175 N C 1.935 177.544 175.510 0.165 0.000 1.037 175 N CA 1.559 54.681 53.050 0.122 0.000 0.848 175 N CB -0.528 38.032 38.487 0.122 0.000 1.021 175 N HN 0.481 nan 8.380 nan 0.000 0.422 176 L N 1.057 122.358 121.223 0.130 0.000 2.012 176 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 176 L C 2.448 179.408 176.870 0.151 0.000 1.073 176 L CA 1.282 56.195 54.840 0.121 0.000 0.748 176 L CB -0.522 41.581 42.059 0.074 0.000 0.891 176 L HN 0.234 nan 8.230 nan 0.000 0.431 177 E N 0.244 120.513 120.200 0.116 0.000 2.097 177 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 177 E C 1.909 178.576 176.600 0.111 0.000 1.000 177 E CA 1.814 58.276 56.400 0.102 0.000 0.804 177 E CB -0.276 29.471 29.700 0.077 0.000 0.740 177 E HN 0.593 nan 8.360 nan 0.000 0.454 178 N N -0.228 118.545 118.700 0.121 0.000 2.106 178 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 178 N C 1.240 176.832 175.510 0.137 0.000 1.029 178 N CA 0.198 53.314 53.050 0.111 0.000 0.848 178 N CB -0.164 38.387 38.487 0.106 0.000 1.007 178 N HN 0.184 nan 8.380 nan 0.000 0.423 187 E N 2.248 122.157 120.200 -0.485 0.000 2.118 187 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 187 E C 1.986 178.545 176.600 -0.068 0.000 0.992 187 E CA 2.101 58.253 56.400 -0.414 0.000 0.804 187 E CB -0.078 29.225 29.700 -0.661 0.000 0.741 187 E HN -0.054 nan 8.360 nan 0.000 0.458 188 K N 0.088 120.457 120.400 -0.051 0.000 2.103 188 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 188 K C 2.113 178.787 176.600 0.124 0.000 1.052 188 K CA 0.568 56.877 56.287 0.037 0.000 0.945 188 K CB -0.445 32.068 32.500 0.023 0.000 0.722 188 K HN 0.083 nan 8.250 nan 0.000 0.443 189 V N 1.088 121.076 119.914 0.123 0.000 2.427 189 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 189 V C 2.414 178.631 176.094 0.205 0.000 1.051 189 V CA 1.110 63.490 62.300 0.133 0.000 1.048 189 V CB -0.321 31.556 31.823 0.091 0.000 0.666 189 V HN -0.059 nan 8.190 nan 0.000 0.456 190 V N -0.047 119.999 119.914 0.221 0.000 2.343 190 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 190 V C 2.388 178.586 176.094 0.174 0.000 1.051 190 V CA 2.041 64.465 62.300 0.207 0.000 1.036 190 V CB -0.623 31.367 31.823 0.280 0.000 0.654 190 V HN 0.605 nan 8.190 nan 0.000 0.451 191 E N -0.528 119.768 120.200 0.161 0.000 2.077 191 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 191 E C 2.009 178.710 176.600 0.169 0.000 0.989 191 E CA 1.580 58.059 56.400 0.133 0.000 0.800 191 E CB -0.257 29.504 29.700 0.101 0.000 0.746 191 E HN 0.623 nan 8.360 nan 0.000 0.452 192 F N 1.661 121.657 119.950 0.076 0.000 2.069 192 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 192 F C 2.188 178.059 175.800 0.118 0.000 1.113 192 F CA 1.595 59.657 58.000 0.104 0.000 1.214 192 F CB -0.574 38.442 39.000 0.026 0.000 0.978 192 F HN -0.037 nan 8.300 nan 0.000 0.474 193 A N 1.208 124.267 122.820 0.399 0.000 1.859 193 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 193 A C 2.359 179.999 177.584 0.093 0.000 1.198 193 A CA 2.360 54.539 52.037 0.236 0.000 0.629 193 A CB -1.444 17.663 19.000 0.179 0.000 0.830 193 A HN 0.531 nan 8.150 nan 0.000 0.446 194 I N -0.619 120.001 120.570 0.082 0.000 2.194 194 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 194 I C 2.661 178.829 176.117 0.085 0.000 1.093 194 I CA 1.841 63.178 61.300 0.062 0.000 1.355 194 I CB -0.907 37.127 38.000 0.057 0.000 1.046 194 I HN 0.321 nan 8.210 nan 0.000 0.413 195 T N -0.374 114.195 114.554 0.026 0.000 2.555 195 T HA -0.245 4.105 4.350 -0.000 0.000 0.264 195 T C 1.833 176.463 174.700 -0.116 0.000 1.083 195 T CA 1.557 63.623 62.100 -0.058 0.000 1.179 195 T CB -0.586 68.200 68.868 -0.136 0.000 0.863 195 T HN 0.407 nan 8.240 nan 0.000 0.412 196 H N 0.187 119.094 119.070 -0.272 0.000 2.457 196 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 196 H C 2.324 177.612 175.328 -0.067 0.000 1.092 196 H CA 1.651 57.568 56.048 -0.218 0.000 1.309 196 H CB -0.273 29.273 29.762 -0.359 0.000 1.382 196 H HN 0.276 nan 8.280 nan 0.000 0.535 197 M N 0.745 120.408 119.600 0.105 0.000 2.213 197 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 197 M C 1.915 178.332 176.300 0.196 0.000 1.062 197 M CA 1.368 56.760 55.300 0.153 0.000 1.105 197 M CB -0.189 32.510 32.600 0.164 0.000 1.385 197 M HN 0.124 nan 8.290 nan 0.000 0.417 198 I N -0.283 120.378 120.570 0.152 0.000 2.277 198 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 198 I C 1.674 177.759 176.117 -0.054 0.000 1.094 198 I CA 0.968 62.283 61.300 0.026 0.000 1.393 198 I CB -0.711 37.288 38.000 -0.001 0.000 1.078 198 I HN 0.223 nan 8.210 nan 0.000 0.417 199 D N 1.500 121.852 120.400 -0.080 0.000 2.116 199 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 199 D C 2.182 178.451 176.300 -0.052 0.000 0.998 199 D CA 1.732 55.670 54.000 -0.102 0.000 0.836 199 D CB -0.282 40.405 40.800 -0.189 0.000 0.951 199 D HN 0.347 nan 8.370 nan 0.000 0.449 200 A N 0.183 122.995 122.820 -0.013 0.000 1.929 200 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 200 A C 2.213 179.801 177.584 0.007 0.000 1.176 200 A CA 0.735 52.780 52.037 0.014 0.000 0.628 200 A CB -0.440 18.588 19.000 0.047 0.000 0.816 200 A HN 0.219 nan 8.150 nan 0.000 0.444 201 L N -1.124 120.103 121.223 0.006 0.000 2.567 201 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 201 L C 1.423 178.258 176.870 -0.058 0.000 1.119 201 L CA 0.394 55.229 54.840 -0.008 0.000 0.871 201 L CB -0.376 41.700 42.059 0.029 0.000 1.036 201 L HN 0.540 nan 8.230 nan 0.000 0.459 202 G N 1.824 110.578 108.800 -0.076 0.000 2.350 202 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.298 202 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.298 202 G C -0.032 174.778 174.900 -0.150 0.000 1.037 202 G CA 0.594 45.636 45.100 -0.097 0.000 1.074 202 G HN 0.322 nan 8.290 nan 0.000 0.511 203 T N -0.888 113.519 114.554 -0.246 0.000 2.923 203 T HA 0.555 4.905 4.350 -0.000 0.000 0.311 203 T C -0.616 173.743 174.700 -0.570 0.000 1.183 203 T CA -0.719 61.149 62.100 -0.386 0.000 1.020 203 T CB 2.390 70.972 68.868 -0.476 0.000 1.165 203 T HN 0.300 nan 8.240 nan 0.000 0.482 204 E N 0.655 120.571 120.200 -0.474 0.000 2.248 204 E HA 0.712 5.061 4.350 -0.000 0.000 0.272 204 E C -1.472 174.832 176.600 -0.494 0.000 1.008 204 E CA -0.506 55.665 56.400 -0.380 0.000 0.856 204 E CB 0.698 30.296 29.700 -0.171 0.000 1.120 204 E HN 0.462 nan 8.360 nan 0.000 0.397 205 F N 0.718 120.661 119.950 -0.011 0.000 2.579 205 F HA 0.482 5.009 4.527 -0.000 0.000 0.324 205 F C 0.273 176.072 175.800 -0.002 0.000 1.058 205 F CA -0.902 57.095 58.000 -0.006 0.000 0.944 205 F CB 2.042 41.040 39.000 -0.004 0.000 1.245 205 F HN 0.439 nan 8.300 nan 0.000 0.477 206 S N 0.353 116.197 115.700 0.239 0.000 2.607 206 S HA 0.316 4.786 4.470 -0.000 0.000 0.303 206 S C 0.586 175.243 174.600 0.096 0.000 1.086 206 S CA -0.845 57.429 58.200 0.123 0.000 0.995 206 S CB 1.833 65.084 63.200 0.085 0.000 1.084 206 S HN 0.804 nan 8.310 nan 0.000 0.507 207 K N 1.207 121.643 120.400 0.060 0.000 2.293 207 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 207 K C 0.415 177.028 176.600 0.020 0.000 1.045 207 K CA 1.718 58.026 56.287 0.035 0.000 0.933 207 K CB -0.671 31.847 32.500 0.030 0.000 0.736 207 K HN 0.533 nan 8.250 nan 0.000 0.463 208 N N 0.889 119.608 118.700 0.032 0.000 2.270 208 N HA 0.003 4.743 4.740 -0.000 0.000 0.198 208 N C -0.131 175.394 175.510 0.025 0.000 1.117 208 N CA 0.334 53.397 53.050 0.022 0.000 0.845 208 N CB 0.655 39.157 38.487 0.026 0.000 0.980 208 N HN 0.288 nan 8.380 nan 0.000 0.486 209 D N 0.140 120.562 120.400 0.037 0.000 2.369 209 D HA 0.203 4.843 4.640 -0.000 0.000 0.211 209 D C 0.598 176.830 176.300 -0.114 0.000 1.077 209 D CA 0.199 54.230 54.000 0.052 0.000 0.842 209 D CB 1.402 42.359 40.800 0.261 0.000 0.947 209 D HN 0.184 nan 8.370 nan 0.000 0.509 210 L N -0.076 121.054 121.223 -0.155 0.000 2.257 210 L HA 0.528 4.868 4.340 -0.000 0.000 0.257 210 L C -0.390 176.405 176.870 -0.125 0.000 1.033 210 L CA -0.825 53.874 54.840 -0.235 0.000 0.835 210 L CB 2.632 44.503 42.059 -0.313 0.000 1.398 210 L HN -0.268 nan 8.230 nan 0.000 0.429 211 E N 0.317 120.441 120.200 -0.126 0.000 2.287 211 E HA 0.540 4.890 4.350 -0.000 0.000 0.274 211 E C -2.010 174.533 176.600 -0.094 0.000 0.896 211 E CA -0.409 55.941 56.400 -0.085 0.000 0.788 211 E CB 2.454 32.120 29.700 -0.056 0.000 1.244 211 E HN 0.262 nan 8.360 nan 0.000 0.408 212 V N 2.266 122.122 119.914 -0.096 0.000 2.769 212 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 212 V C 0.197 176.178 176.094 -0.190 0.000 1.061 212 V CA -0.476 61.755 62.300 -0.114 0.000 0.931 212 V CB 2.061 33.834 31.823 -0.084 0.000 1.010 212 V HN 0.726 nan 8.190 nan 0.000 0.433 213 G N 1.641 110.305 108.800 -0.227 0.000 2.662 213 G HA2 0.675 4.635 3.960 -0.000 0.000 0.302 213 G HA3 0.675 4.635 3.960 -0.000 0.000 0.302 213 G C -1.642 172.935 174.900 -0.539 0.000 1.389 213 G CA -0.469 44.382 45.100 -0.415 0.000 0.998 213 G HN 0.577 nan 8.290 nan 0.000 0.502 214 V N 0.438 119.678 119.914 -1.123 0.000 2.735 214 V HA 0.861 4.981 4.120 -0.000 0.000 0.310 214 V C 0.102 175.657 176.094 -0.898 0.000 1.061 214 V CA -0.908 60.760 62.300 -1.053 0.000 0.913 214 V CB 1.817 32.614 31.823 -1.711 0.000 1.005 214 V HN 1.233 nan 8.190 nan 0.000 0.428 215 A N 2.499 125.162 122.820 -0.261 0.000 2.332 215 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 215 A C -0.027 177.584 177.584 0.046 0.000 1.153 215 A CA -0.219 51.864 52.037 0.077 0.000 0.764 215 A CB 1.289 20.451 19.000 0.269 0.000 1.174 215 A HN 1.020 nan 8.150 nan 0.000 0.467 216 T N -0.785 113.837 114.554 0.114 0.000 2.905 216 T HA 0.644 4.994 4.350 -0.000 0.000 0.283 216 T C -0.009 174.769 174.700 0.131 0.000 1.031 216 T CA -0.896 61.286 62.100 0.135 0.000 1.002 216 T CB 0.795 69.773 68.868 0.182 0.000 1.200 216 T HN 0.512 nan 8.240 nan 0.000 0.560 217 K N 1.745 122.214 120.400 0.115 0.000 2.430 217 K HA 0.131 4.451 4.320 -0.000 0.000 0.280 217 K C 0.037 176.693 176.600 0.092 0.000 1.063 217 K CA 0.755 57.098 56.287 0.094 0.000 1.071 217 K CB -1.213 31.336 32.500 0.082 0.000 0.899 217 K HN 0.711 nan 8.250 nan 0.000 0.473 221 F N 6.054 126.094 119.950 0.150 0.000 2.518 221 F HA 0.724 5.251 4.527 -0.000 0.000 0.323 221 F C -1.674 174.212 175.800 0.143 0.000 1.129 221 F CA -0.546 57.496 58.000 0.071 0.000 0.920 221 F CB 0.961 39.963 39.000 0.004 0.000 1.160 221 F HN 0.432 nan 8.300 nan 0.000 0.440 222 F N 1.886 121.253 119.950 -0.972 0.000 2.626 222 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 222 F C -0.917 174.357 175.800 -0.877 0.000 1.088 222 F CA -0.997 56.568 58.000 -0.724 0.000 0.949 222 F CB 1.398 40.149 39.000 -0.414 0.000 1.322 222 F HN 0.540 nan 8.300 nan 0.000 0.461 223 T N 0.392 114.677 114.554 -0.448 0.000 2.895 223 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 223 T C -0.346 174.259 174.700 -0.159 0.000 1.014 223 T CA -0.804 61.067 62.100 -0.381 0.000 1.037 223 T CB 1.409 70.155 68.868 -0.203 0.000 1.006 223 T HN 0.767 nan 8.240 nan 0.000 0.468 224 L N 2.086 123.221 121.223 -0.146 0.000 2.479 224 L HA 0.545 4.885 4.340 -0.000 0.000 0.249 224 L C 1.103 177.976 176.870 0.005 0.000 1.178 224 L CA -0.961 53.877 54.840 -0.004 0.000 0.811 224 L CB 0.827 42.904 42.059 0.030 0.000 1.187 224 L HN 0.989 nan 8.230 nan 0.000 0.480 225 S N -0.756 114.969 115.700 0.041 0.000 2.704 225 S HA 0.546 5.016 4.470 -0.000 0.000 0.305 225 S C 0.729 175.343 174.600 0.024 0.000 1.107 225 S CA -0.238 57.977 58.200 0.024 0.000 0.993 225 S CB 1.644 64.863 63.200 0.032 0.000 1.110 225 S HN 0.672 nan 8.310 nan 0.000 0.534 226 A N 0.985 123.813 122.820 0.015 0.000 1.903 226 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 226 A C 2.053 179.653 177.584 0.026 0.000 1.191 226 A CA 1.944 53.990 52.037 0.015 0.000 0.638 226 A CB -1.055 17.953 19.000 0.013 0.000 0.823 226 A HN 0.832 nan 8.150 nan 0.000 0.451 227 E N 0.031 120.249 120.200 0.031 0.000 2.072 227 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 227 E C 1.808 178.438 176.600 0.051 0.000 0.982 227 E CA 1.249 57.671 56.400 0.036 0.000 0.803 227 E CB -0.741 28.978 29.700 0.032 0.000 0.755 227 E HN 0.820 nan 8.360 nan 0.000 0.453 228 N N 0.500 119.241 118.700 0.070 0.000 2.104 228 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 228 N C 2.014 177.585 175.510 0.102 0.000 1.024 228 N CA 0.928 54.045 53.050 0.111 0.000 0.853 228 N CB -0.100 38.484 38.487 0.162 0.000 1.008 228 N HN 0.114 nan 8.380 nan 0.000 0.424 229 I N 0.673 121.286 120.570 0.073 0.000 2.233 229 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 229 I C 2.559 178.704 176.117 0.048 0.000 1.093 229 I CA 0.919 62.253 61.300 0.056 0.000 1.380 229 I CB -0.251 37.764 38.000 0.024 0.000 1.067 229 I HN 0.127 nan 8.210 nan 0.000 0.413 230 E N 1.745 121.969 120.200 0.041 0.000 2.065 230 E HA -0.338 4.012 4.350 -0.000 0.000 0.201 230 E C 2.000 178.621 176.600 0.035 0.000 1.016 230 E CA 2.175 58.598 56.400 0.037 0.000 0.818 230 E CB -0.324 29.395 29.700 0.031 0.000 0.749 230 E HN 0.449 nan 8.360 nan 0.000 0.453 231 E N -0.561 119.660 120.200 0.035 0.000 2.171 231 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 231 E C 2.194 178.808 176.600 0.024 0.000 0.997 231 E CA 1.282 57.698 56.400 0.026 0.000 0.810 231 E CB -0.107 29.608 29.700 0.024 0.000 0.738 231 E HN 0.081 nan 8.360 nan 0.000 0.467 232 R N -0.325 120.197 120.500 0.038 0.000 2.090 232 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 232 R C 2.218 178.543 176.300 0.041 0.000 1.110 232 R CA 0.642 56.766 56.100 0.040 0.000 0.973 232 R CB -0.269 30.071 30.300 0.068 0.000 0.869 232 R HN 0.176 nan 8.270 nan 0.000 0.440 233 L N -0.324 120.926 121.223 0.046 0.000 2.046 233 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 233 L C 2.095 178.988 176.870 0.038 0.000 1.077 233 L CA 1.377 56.248 54.840 0.051 0.000 0.747 233 L CB -0.648 41.447 42.059 0.060 0.000 0.896 233 L HN 0.015 nan 8.230 nan 0.000 0.432 234 V N -0.424 119.508 119.914 0.029 0.000 2.392 234 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 234 V C 2.675 178.779 176.094 0.016 0.000 1.059 234 V CA 1.488 63.800 62.300 0.020 0.000 1.051 234 V CB -1.172 30.661 31.823 0.015 0.000 0.658 234 V HN 0.509 nan 8.190 nan 0.000 0.455 235 A N 1.249 124.079 122.820 0.016 0.000 1.858 235 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 235 A C 2.100 179.695 177.584 0.017 0.000 1.190 235 A CA 2.161 54.206 52.037 0.012 0.000 0.617 235 A CB -0.628 18.377 19.000 0.008 0.000 0.827 235 A HN 0.664 nan 8.150 nan 0.000 0.443 236 I N -1.429 119.156 120.570 0.025 0.000 2.454 236 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 236 I C 2.263 178.388 176.117 0.013 0.000 1.156 236 I CA 1.306 62.620 61.300 0.023 0.000 1.433 236 I CB -1.054 36.964 38.000 0.030 0.000 1.082 236 I HN 0.164 nan 8.210 nan 0.000 0.432 237 A N 0.832 123.660 122.820 0.015 0.000 1.930 237 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 237 A C 1.896 179.482 177.584 0.004 0.000 1.175 237 A CA 1.313 53.355 52.037 0.008 0.000 0.627 237 A CB -0.813 18.194 19.000 0.011 0.000 0.815 237 A HN 0.638 nan 8.150 nan 0.000 0.443 238 E N -0.641 119.563 120.200 0.006 0.000 2.351 238 E HA 0.100 4.450 4.350 -0.000 0.000 0.236 238 E C 0.646 177.249 176.600 0.005 0.000 1.341 238 E CA -0.062 56.340 56.400 0.004 0.000 1.579 238 E CB 0.061 29.763 29.700 0.004 0.000 1.393 238 E HN 0.719 nan 8.360 nan 0.000 0.438 239 Q N -0.196 119.606 119.800 0.004 0.000 2.024 239 Q HA 0.034 4.374 4.340 -0.000 0.000 0.227 239 Q C -0.213 175.786 176.000 -0.001 0.000 0.720 239 Q CA -0.019 55.787 55.803 0.005 0.000 0.884 239 Q CB 0.903 29.647 28.738 0.011 0.000 1.212 239 Q HN 0.148 nan 8.270 nan 0.000 0.450 240 D N 0.000 120.396 120.400 -0.006 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 240 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683