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 3b6a_1_B DATA FIRST_RESID 29 DATA SEQUENCE APLTQDRIVV TALGILDAEG LDALSMRRLA QELKTGHASL YAHVGNRDEL DATA SEQUENCE LDLVFDIVLT EVEVPEPEPG RWAEQVKEMC RSLRRMFLAH RDLARIAIDR DATA SEQUENCE VPLGPNGMVG MERTMNLLRS GGLHDELAAY GGDLLSTFVT AEALEQSSRN DATA SEQUENCE PGTXXXXXXA GVFADQLHGY LKSLPATSFP NLVHLAGPIT SLDSDRRFEL DATA SEQUENCE GLEIIIAGLL AGAGE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.581 177.584 -0.005 0.000 1.274 29 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 29 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 30 P HA 0.180 nan 4.420 nan 0.000 0.253 30 P C -0.208 177.086 177.300 -0.012 0.000 1.159 30 P CA 0.341 63.441 63.100 0.000 0.000 0.779 30 P CB 0.151 31.854 31.700 0.005 0.000 0.745 31 L N 4.140 125.352 121.223 -0.018 0.000 2.380 31 L HA 0.333 4.675 4.340 0.002 0.000 0.273 31 L C 0.291 177.102 176.870 -0.099 0.000 1.138 31 L CA 1.008 55.811 54.840 -0.061 0.000 0.832 31 L CB 0.620 42.638 42.059 -0.068 0.000 1.124 31 L HN 0.477 nan 8.230 nan 0.000 0.454 32 T N 1.807 116.269 114.554 -0.153 0.000 2.883 32 T HA 0.229 4.580 4.350 0.002 0.000 0.301 32 T C 0.425 174.977 174.700 -0.246 0.000 1.158 32 T CA -0.224 61.767 62.100 -0.183 0.000 1.007 32 T CB 1.652 70.497 68.868 -0.038 0.000 1.186 32 T HN 0.616 nan 8.240 nan 0.000 0.499 33 Q N 1.057 120.729 119.800 -0.213 0.000 2.112 33 Q HA -0.227 4.114 4.340 0.002 0.000 0.206 33 Q C 0.849 176.811 176.000 -0.063 0.000 0.987 33 Q CA 2.464 58.198 55.803 -0.114 0.000 0.858 33 Q CB -0.570 28.203 28.738 0.057 0.000 0.905 33 Q HN 0.607 nan 8.270 nan 0.000 0.420 34 D N 0.060 120.437 120.400 -0.038 0.000 2.149 34 D HA -0.156 4.486 4.640 0.002 0.000 0.198 34 D C 1.899 178.175 176.300 -0.040 0.000 0.990 34 D CA 1.399 55.380 54.000 -0.031 0.000 0.839 34 D CB -0.123 40.665 40.800 -0.021 0.000 0.948 34 D HN 0.167 nan 8.370 nan 0.000 0.460 35 R N 0.307 120.774 120.500 -0.054 0.000 2.115 35 R HA 0.085 4.426 4.340 0.002 0.000 0.226 35 R C 2.014 178.281 176.300 -0.054 0.000 1.100 35 R CA 0.661 56.731 56.100 -0.050 0.000 0.980 35 R CB -0.529 29.740 30.300 -0.053 0.000 0.875 35 R HN 0.218 nan 8.270 nan 0.000 0.445 36 I N -0.066 120.456 120.570 -0.079 0.000 2.113 36 I HA -0.278 3.894 4.170 0.002 0.000 0.238 36 I C 2.115 178.211 176.117 -0.035 0.000 1.070 36 I CA 1.707 62.966 61.300 -0.067 0.000 1.332 36 I CB -0.438 37.504 38.000 -0.097 0.000 1.044 36 I HN 0.117 nan 8.210 nan 0.000 0.402 37 V N -1.427 118.468 119.914 -0.031 0.000 2.913 37 V HA -0.095 4.027 4.120 0.002 0.000 0.260 37 V C 2.113 178.197 176.094 -0.017 0.000 1.098 37 V CA 1.183 63.472 62.300 -0.018 0.000 1.121 37 V CB -0.390 31.424 31.823 -0.016 0.000 0.714 37 V HN 0.243 nan 8.190 nan 0.000 0.487 38 V N 1.486 121.389 119.914 -0.020 0.000 2.667 38 V HA -0.152 3.969 4.120 0.002 0.000 0.252 38 V C 2.665 178.756 176.094 -0.004 0.000 1.065 38 V CA 2.470 64.763 62.300 -0.012 0.000 1.083 38 V CB -0.773 31.042 31.823 -0.013 0.000 0.692 38 V HN 0.718 nan 8.190 nan 0.000 0.468 39 T N 0.157 114.707 114.554 -0.008 0.000 2.894 39 T HA 0.029 4.381 4.350 0.002 0.000 0.258 39 T C 2.098 176.800 174.700 0.003 0.000 1.043 39 T CA 1.161 63.260 62.100 -0.002 0.000 1.141 39 T CB -0.272 68.592 68.868 -0.007 0.000 0.873 39 T HN 0.506 nan 8.240 nan 0.000 0.449 40 A N 1.261 124.083 122.820 0.002 0.000 1.933 40 A HA 0.053 4.375 4.320 0.002 0.000 0.218 40 A C 2.233 179.825 177.584 0.013 0.000 1.175 40 A CA 1.134 53.176 52.037 0.008 0.000 0.628 40 A CB -0.774 18.232 19.000 0.009 0.000 0.814 40 A HN 0.433 nan 8.150 nan 0.000 0.444 41 L N -0.626 120.603 121.223 0.010 0.000 2.179 41 L HA 0.081 4.422 4.340 0.002 0.000 0.208 41 L C 2.348 179.241 176.870 0.038 0.000 1.096 41 L CA 1.440 56.291 54.840 0.018 0.000 0.779 41 L CB -0.363 41.693 42.059 -0.004 0.000 0.922 41 L HN 0.331 nan 8.230 nan 0.000 0.443 42 G N 0.197 109.013 108.800 0.027 0.000 2.443 42 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 42 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 42 G C 1.413 176.328 174.900 0.026 0.000 1.131 42 G CA 1.008 46.125 45.100 0.029 0.000 0.775 42 G HN 0.605 nan 8.290 nan 0.000 0.547 43 I N -2.174 118.409 120.570 0.022 0.000 3.035 43 I HA 0.330 4.501 4.170 0.002 0.000 0.271 43 I C 2.209 178.340 176.117 0.023 0.000 1.190 43 I CA 0.385 61.696 61.300 0.018 0.000 1.472 43 I CB -0.137 37.870 38.000 0.012 0.000 1.116 43 I HN 0.036 nan 8.210 nan 0.000 0.443 44 L N 0.813 122.054 121.223 0.031 0.000 2.056 44 L HA -0.129 4.212 4.340 0.002 0.000 0.207 44 L C 2.185 179.085 176.870 0.050 0.000 1.078 44 L CA 1.649 56.511 54.840 0.038 0.000 0.749 44 L CB -0.476 41.608 42.059 0.042 0.000 0.901 44 L HN 0.298 nan 8.230 nan 0.000 0.433 45 D N -0.308 120.131 120.400 0.066 0.000 2.097 45 D HA -0.168 4.473 4.640 0.002 0.000 0.195 45 D C 1.932 178.252 176.300 0.033 0.000 0.989 45 D CA 1.564 55.604 54.000 0.066 0.000 0.827 45 D CB 0.197 41.046 40.800 0.083 0.000 0.966 45 D HN 0.453 nan 8.370 nan 0.000 0.456 46 A N 0.084 122.920 122.820 0.026 0.000 2.123 46 A HA -0.035 4.286 4.320 0.002 0.000 0.214 46 A C 1.823 179.413 177.584 0.010 0.000 1.152 46 A CA 0.868 52.913 52.037 0.014 0.000 0.728 46 A CB 0.232 19.239 19.000 0.012 0.000 0.814 46 A HN 0.155 nan 8.150 nan 0.000 0.464 47 E N -2.439 117.769 120.200 0.012 0.000 2.583 47 E HA 0.392 4.743 4.350 0.002 0.000 0.204 47 E C 0.351 176.955 176.600 0.007 0.000 0.860 47 E CA 0.605 57.010 56.400 0.007 0.000 1.473 47 E CB 1.144 30.848 29.700 0.005 0.000 1.469 47 E HN 0.663 nan 8.360 nan 0.000 0.788 48 G N 1.275 110.083 108.800 0.012 0.000 2.653 48 G HA2 -0.087 3.874 3.960 0.002 0.000 0.656 48 G HA3 -0.087 3.874 3.960 0.002 0.000 0.656 48 G C 0.080 174.987 174.900 0.011 0.000 1.419 48 G CA -0.232 44.874 45.100 0.012 0.000 0.862 48 G HN 0.218 nan 8.290 nan 0.000 0.639 49 L N 1.015 122.246 121.223 0.014 0.000 2.040 49 L HA -0.156 4.185 4.340 0.002 0.000 0.228 49 L C 2.062 178.934 176.870 0.003 0.000 1.092 49 L CA 3.307 58.154 54.840 0.010 0.000 0.805 49 L CB -0.566 41.498 42.059 0.008 0.000 0.905 49 L HN 0.711 nan 8.230 nan 0.000 0.443 50 D N -0.573 119.826 120.400 -0.002 0.000 2.271 50 D HA -0.150 4.491 4.640 0.002 0.000 0.207 50 D C 1.818 178.114 176.300 -0.006 0.000 0.983 50 D CA 1.431 55.427 54.000 -0.007 0.000 0.878 50 D CB 0.054 40.848 40.800 -0.011 0.000 0.920 50 D HN 0.639 nan 8.370 nan 0.000 0.479 51 A N 0.027 122.845 122.820 -0.003 0.000 2.275 51 A HA 0.058 4.379 4.320 0.002 0.000 0.212 51 A C 1.035 178.618 177.584 -0.001 0.000 1.201 51 A CA -0.280 51.755 52.037 -0.003 0.000 0.843 51 A CB 0.037 19.036 19.000 -0.002 0.000 0.873 51 A HN 0.147 nan 8.150 nan 0.000 0.492 52 L N 2.491 123.715 121.223 0.002 0.000 2.395 52 L HA 0.288 4.629 4.340 0.002 0.000 0.268 52 L C 0.519 177.391 176.870 0.003 0.000 1.223 52 L CA -0.173 54.670 54.840 0.005 0.000 1.093 52 L CB -0.672 41.393 42.059 0.010 0.000 1.349 52 L HN 0.281 nan 8.230 nan 0.000 0.427 53 S N 3.503 119.202 115.700 -0.001 0.000 2.652 53 S HA 0.321 4.792 4.470 0.002 0.000 0.270 53 S C 1.316 175.914 174.600 -0.002 0.000 1.243 53 S CA -0.851 57.345 58.200 -0.006 0.000 0.999 53 S CB 1.127 64.319 63.200 -0.014 0.000 0.973 53 S HN 0.539 nan 8.310 nan 0.000 0.544 54 M N 1.115 120.710 119.600 -0.008 0.000 2.086 54 M HA -0.078 4.403 4.480 0.002 0.000 0.261 54 M C 2.275 178.568 176.300 -0.012 0.000 1.067 54 M CA 1.455 56.753 55.300 -0.002 0.000 1.116 54 M CB -1.434 31.152 32.600 -0.023 0.000 1.348 54 M HN 0.714 nan 8.290 nan 0.000 0.407 55 R N 0.181 120.661 120.500 -0.033 0.000 2.196 55 R HA -0.243 4.099 4.340 0.002 0.000 0.234 55 R C 2.130 178.425 176.300 -0.008 0.000 1.113 55 R CA 2.204 58.288 56.100 -0.027 0.000 0.899 55 R CB -1.530 28.752 30.300 -0.031 0.000 0.863 55 R HN 0.324 nan 8.270 nan 0.000 0.430 56 R N 0.932 121.428 120.500 -0.006 0.000 2.143 56 R HA -0.199 4.143 4.340 0.002 0.000 0.239 56 R C 2.433 178.736 176.300 0.005 0.000 1.126 56 R CA 2.027 58.126 56.100 -0.001 0.000 0.927 56 R CB -1.010 29.290 30.300 -0.001 0.000 0.860 56 R HN 0.248 nan 8.270 nan 0.000 0.433 57 L N 0.409 121.637 121.223 0.009 0.000 2.021 57 L HA -0.195 4.146 4.340 0.002 0.000 0.215 57 L C 2.243 179.123 176.870 0.016 0.000 1.074 57 L CA 2.515 57.362 54.840 0.013 0.000 0.760 57 L CB -1.190 40.880 42.059 0.019 0.000 0.889 57 L HN 0.400 nan 8.230 nan 0.000 0.433 58 A N -1.017 121.817 122.820 0.023 0.000 1.883 58 A HA -0.329 3.992 4.320 0.002 0.000 0.217 58 A C 2.304 179.901 177.584 0.021 0.000 1.186 58 A CA 2.024 54.080 52.037 0.031 0.000 0.624 58 A CB -0.885 18.141 19.000 0.043 0.000 0.822 58 A HN 0.730 nan 8.150 nan 0.000 0.444 59 Q N -0.487 119.321 119.800 0.014 0.000 2.045 59 Q HA -0.324 4.017 4.340 0.002 0.000 0.206 59 Q C 1.976 177.980 176.000 0.007 0.000 0.991 59 Q CA 2.391 58.199 55.803 0.009 0.000 0.851 59 Q CB -0.286 28.455 28.738 0.005 0.000 0.911 59 Q HN 0.658 nan 8.270 nan 0.000 0.418 60 E N 0.286 120.489 120.200 0.006 0.000 2.070 60 E HA -0.161 4.190 4.350 0.002 0.000 0.197 60 E C 1.817 178.418 176.600 0.002 0.000 1.004 60 E CA 1.582 57.984 56.400 0.004 0.000 0.805 60 E CB -0.148 29.554 29.700 0.003 0.000 0.744 60 E HN 0.471 nan 8.360 nan 0.000 0.451 61 L N 0.246 121.471 121.223 0.002 0.000 2.627 61 L HA 0.119 4.460 4.340 0.002 0.000 0.233 61 L C 0.156 177.028 176.870 0.003 0.000 1.144 61 L CA 0.159 54.998 54.840 -0.002 0.000 0.892 61 L CB -0.198 41.856 42.059 -0.008 0.000 1.039 61 L HN 0.043 nan 8.230 nan 0.000 0.442 62 K N 0.362 120.766 120.400 0.007 0.000 3.148 62 K HA -0.168 4.154 4.320 0.002 0.000 0.267 62 K C -0.168 176.440 176.600 0.014 0.000 0.996 62 K CA 0.511 56.804 56.287 0.009 0.000 0.737 62 K CB -1.778 30.726 32.500 0.006 0.000 1.308 62 K HN 0.253 nan 8.250 nan 0.000 0.470 63 T N -0.784 113.783 114.554 0.021 0.000 2.956 63 T HA 0.454 4.805 4.350 0.002 0.000 0.312 63 T C 0.300 175.029 174.700 0.048 0.000 1.151 63 T CA -0.137 61.981 62.100 0.030 0.000 1.024 63 T CB 1.727 70.609 68.868 0.024 0.000 1.140 63 T HN 0.359 nan 8.240 nan 0.000 0.473 64 G N 0.209 109.043 108.800 0.056 0.000 2.716 64 G HA2 0.129 4.090 3.960 0.002 0.000 0.251 64 G HA3 0.129 4.090 3.960 0.002 0.000 0.251 64 G C 0.791 175.773 174.900 0.136 0.000 1.224 64 G CA -0.052 45.097 45.100 0.082 0.000 0.891 64 G HN 0.983 nan 8.290 nan 0.000 0.561 65 H N 0.371 119.463 119.070 0.037 0.000 2.421 65 H HA -0.104 4.454 4.556 0.002 0.000 0.298 65 H C 2.573 177.957 175.328 0.093 0.000 1.087 65 H CA 1.121 57.201 56.048 0.054 0.000 1.330 65 H CB 0.077 29.847 29.762 0.014 0.000 1.388 65 H HN 0.511 nan 8.280 nan 0.000 0.526 66 A N 0.715 123.537 122.820 0.004 0.000 1.859 66 A HA -0.266 4.055 4.320 0.002 0.000 0.218 66 A C 2.646 180.254 177.584 0.040 0.000 1.242 66 A CA 2.520 54.541 52.037 -0.027 0.000 0.661 66 A CB -1.296 17.709 19.000 0.009 0.000 0.842 66 A HN 0.500 nan 8.150 nan 0.000 0.455 67 S N -1.097 114.647 115.700 0.072 0.000 2.447 67 S HA -0.039 4.432 4.470 0.002 0.000 0.233 67 S C 1.770 176.456 174.600 0.143 0.000 1.006 67 S CA 1.239 59.503 58.200 0.106 0.000 0.957 67 S CB -0.301 62.947 63.200 0.079 0.000 0.773 67 S HN 0.454 nan 8.310 nan 0.000 0.507 68 L N -0.288 121.014 121.223 0.132 0.000 2.127 68 L HA 0.145 4.486 4.340 0.002 0.000 0.203 68 L C 1.939 178.923 176.870 0.191 0.000 1.080 68 L CA 1.281 56.206 54.840 0.141 0.000 0.768 68 L CB -0.363 41.790 42.059 0.158 0.000 0.924 68 L HN 0.311 nan 8.230 nan 0.000 0.444 69 Y N -0.086 120.249 120.300 0.059 0.000 2.509 69 Y HA 0.001 4.552 4.550 0.002 0.000 0.293 69 Y C 2.187 178.098 175.900 0.018 0.000 1.133 69 Y CA 0.665 58.777 58.100 0.020 0.000 1.283 69 Y CB -0.231 38.119 38.460 -0.184 0.000 1.001 69 Y HN 0.258 nan 8.280 nan 0.000 0.555 70 A N 0.001 122.864 122.820 0.072 0.000 1.877 70 A HA -0.108 4.214 4.320 0.002 0.000 0.216 70 A C 1.040 178.567 177.584 -0.095 0.000 1.186 70 A CA 1.389 53.418 52.037 -0.012 0.000 0.620 70 A CB -0.840 18.189 19.000 0.048 0.000 0.822 70 A HN 0.600 nan 8.150 nan 0.000 0.443 71 H N -2.807 116.208 119.070 -0.092 0.000 2.580 71 H HA 0.380 4.937 4.556 0.002 0.000 0.324 71 H C 1.423 176.676 175.328 -0.125 0.000 1.436 71 H CA -0.363 55.629 56.048 -0.095 0.000 1.464 71 H CB 0.927 30.659 29.762 -0.050 0.000 1.752 71 H HN 0.636 nan 8.280 nan 0.000 0.726 72 V N -2.322 117.617 119.914 0.042 0.000 0.913 72 V HA -0.392 3.730 4.120 0.002 0.000 0.043 72 V C 0.990 177.035 176.094 -0.082 0.000 2.373 72 V CA 2.623 64.917 62.300 -0.009 0.000 3.346 72 V CB -2.105 29.732 31.823 0.024 0.000 1.319 72 V HN 1.633 nan 8.190 nan 0.000 1.043 73 G N 1.572 110.219 108.800 -0.254 0.000 2.557 73 G HA2 -0.315 3.646 3.960 0.002 0.000 0.292 73 G HA3 -0.315 3.646 3.960 0.002 0.000 0.292 73 G C -0.090 174.783 174.900 -0.044 0.000 1.162 73 G CA 1.245 46.038 45.100 -0.510 0.000 0.964 73 G HN 2.517 nan 8.290 nan 0.000 0.541 74 N N -0.577 118.211 118.700 0.146 0.000 2.518 74 N HA 0.593 5.335 4.740 0.002 0.000 0.284 74 N C 1.131 176.720 175.510 0.132 0.000 1.230 74 N CA 0.233 53.438 53.050 0.259 0.000 0.941 74 N CB 1.003 39.650 38.487 0.267 0.000 1.219 74 N HN 0.818 nan 8.380 nan 0.000 0.560 75 R N -0.302 120.264 120.500 0.109 0.000 2.140 75 R HA -0.279 4.062 4.340 0.002 0.000 0.250 75 R C 0.200 176.529 176.300 0.048 0.000 1.150 75 R CA 2.471 58.608 56.100 0.063 0.000 0.966 75 R CB -0.471 29.853 30.300 0.040 0.000 0.869 75 R HN 0.746 nan 8.270 nan 0.000 0.445 76 D N -0.586 119.843 120.400 0.049 0.000 2.120 76 D HA -0.086 4.556 4.640 0.002 0.000 0.202 76 D C 1.614 177.934 176.300 0.034 0.000 0.972 76 D CA 1.384 55.404 54.000 0.034 0.000 0.837 76 D CB 0.091 40.909 40.800 0.030 0.000 0.989 76 D HN 0.414 nan 8.370 nan 0.000 0.469 77 E N 0.112 120.335 120.200 0.039 0.000 2.268 77 E HA -0.126 4.226 4.350 0.002 0.000 0.195 77 E C 1.889 178.505 176.600 0.027 0.000 0.995 77 E CA 0.252 56.668 56.400 0.028 0.000 0.836 77 E CB -0.008 29.700 29.700 0.014 0.000 0.763 77 E HN 0.242 nan 8.360 nan 0.000 0.491 78 L N 0.591 121.834 121.223 0.034 0.000 2.109 78 L HA -0.102 4.239 4.340 0.002 0.000 0.207 78 L C 1.907 178.799 176.870 0.037 0.000 1.086 78 L CA 1.375 56.234 54.840 0.033 0.000 0.760 78 L CB -0.142 41.941 42.059 0.039 0.000 0.910 78 L HN 0.054 nan 8.230 nan 0.000 0.437 79 L N -0.269 120.977 121.223 0.038 0.000 1.994 79 L HA -0.213 4.129 4.340 0.002 0.000 0.208 79 L C 2.368 179.285 176.870 0.078 0.000 1.071 79 L CA 1.461 56.328 54.840 0.045 0.000 0.745 79 L CB -1.098 40.974 42.059 0.022 0.000 0.892 79 L HN 0.275 nan 8.230 nan 0.000 0.431 80 D N 0.419 120.862 120.400 0.072 0.000 2.154 80 D HA -0.236 4.405 4.640 0.002 0.000 0.190 80 D C 2.274 178.642 176.300 0.114 0.000 1.003 80 D CA 1.677 55.742 54.000 0.108 0.000 0.849 80 D CB -0.435 40.407 40.800 0.071 0.000 0.942 80 D HN 0.295 nan 8.370 nan 0.000 0.446 81 L N 0.350 121.610 121.223 0.062 0.000 2.083 81 L HA -0.146 4.195 4.340 0.002 0.000 0.209 81 L C 2.651 179.536 176.870 0.026 0.000 1.083 81 L CA 0.532 55.392 54.840 0.033 0.000 0.752 81 L CB -0.531 41.538 42.059 0.017 0.000 0.899 81 L HN -0.068 nan 8.230 nan 0.000 0.433 82 V N -0.453 119.489 119.914 0.046 0.000 2.295 82 V HA -0.303 3.819 4.120 0.002 0.000 0.246 82 V C 2.321 178.445 176.094 0.050 0.000 1.049 82 V CA 1.935 64.253 62.300 0.031 0.000 1.024 82 V CB -0.683 31.165 31.823 0.041 0.000 0.648 82 V HN 0.303 nan 8.190 nan 0.000 0.447 83 F N 1.596 121.512 119.950 -0.056 0.000 2.095 83 F HA -0.206 4.322 4.527 0.002 0.000 0.298 83 F C 2.129 177.882 175.800 -0.077 0.000 1.104 83 F CA 2.152 60.113 58.000 -0.065 0.000 1.232 83 F CB -0.573 38.413 39.000 -0.024 0.000 0.987 83 F HN 0.267 nan 8.300 nan 0.000 0.475 84 D N -0.377 119.978 120.400 -0.076 0.000 2.264 84 D HA -0.159 4.482 4.640 0.002 0.000 0.208 84 D C 2.201 178.397 176.300 -0.172 0.000 0.966 84 D CA 0.871 54.769 54.000 -0.170 0.000 0.864 84 D CB -0.180 40.586 40.800 -0.058 0.000 0.933 84 D HN 0.375 nan 8.370 nan 0.000 0.499 85 I N -0.407 120.085 120.570 -0.130 0.000 2.406 85 I HA -0.163 4.008 4.170 0.002 0.000 0.249 85 I C 2.023 178.039 176.117 -0.168 0.000 1.122 85 I CA 0.659 61.887 61.300 -0.120 0.000 1.431 85 I CB 0.123 38.075 38.000 -0.081 0.000 1.087 85 I HN 0.037 nan 8.210 nan 0.000 0.424 86 V N -1.811 117.963 119.914 -0.232 0.000 2.719 86 V HA -0.122 3.999 4.120 0.002 0.000 0.252 86 V C 2.181 178.096 176.094 -0.298 0.000 1.065 86 V CA 1.046 63.177 62.300 -0.282 0.000 1.086 86 V CB -1.162 30.422 31.823 -0.399 0.000 0.700 86 V HN 0.316 nan 8.190 nan 0.000 0.467 87 L N 2.109 123.095 121.223 -0.395 0.000 2.556 87 L HA -0.142 4.199 4.340 0.002 0.000 0.230 87 L C 2.716 179.450 176.870 -0.227 0.000 1.163 87 L CA 1.721 56.333 54.840 -0.379 0.000 0.819 87 L CB -0.901 40.881 42.059 -0.462 0.000 0.939 87 L HN 0.700 nan 8.230 nan 0.000 0.452 88 T N -4.428 110.019 114.554 -0.178 0.000 3.007 88 T HA -0.164 4.187 4.350 0.002 0.000 0.270 88 T C 1.389 176.033 174.700 -0.094 0.000 1.107 88 T CA 0.800 62.831 62.100 -0.116 0.000 1.118 88 T CB -0.154 68.660 68.868 -0.090 0.000 0.889 88 T HN 0.424 nan 8.240 nan 0.000 0.506 89 E N 0.829 120.966 120.200 -0.105 0.000 2.502 89 E HA 0.124 4.475 4.350 0.002 0.000 0.194 89 E C -0.166 176.391 176.600 -0.071 0.000 1.062 89 E CA -0.136 56.222 56.400 -0.069 0.000 0.867 89 E CB 0.211 29.885 29.700 -0.044 0.000 0.888 89 E HN 0.430 nan 8.360 nan 0.000 0.510 90 V N 1.938 121.796 119.914 -0.094 0.000 2.439 90 V HA 0.159 4.280 4.120 0.002 0.000 0.282 90 V C 0.050 176.111 176.094 -0.056 0.000 1.039 90 V CA -0.443 61.811 62.300 -0.077 0.000 0.913 90 V CB 1.339 33.103 31.823 -0.098 0.000 0.983 90 V HN 0.055 nan 8.190 nan 0.000 0.460 91 E N 3.450 123.627 120.200 -0.038 0.000 2.593 91 E HA 0.321 4.672 4.350 0.002 0.000 0.232 91 E C -1.221 175.362 176.600 -0.027 0.000 1.026 91 E CA -0.524 55.857 56.400 -0.031 0.000 0.772 91 E CB 1.946 31.632 29.700 -0.024 0.000 1.310 91 E HN 0.472 nan 8.360 nan 0.000 0.413 92 V N 4.667 124.563 119.914 -0.029 0.000 2.439 92 V HA 0.139 4.261 4.120 0.002 0.000 0.271 92 V C -1.483 174.597 176.094 -0.024 0.000 1.040 92 V CA -1.024 61.259 62.300 -0.029 0.000 1.002 92 V CB -0.114 31.693 31.823 -0.027 0.000 1.000 92 V HN 0.502 nan 8.190 nan 0.000 0.477 93 P HA 0.351 nan 4.420 nan 0.000 0.281 93 P C -0.631 176.662 177.300 -0.011 0.000 1.264 93 P CA -0.757 62.331 63.100 -0.019 0.000 0.824 93 P CB 1.044 32.731 31.700 -0.022 0.000 1.092 94 E N 1.727 121.926 120.200 -0.002 0.000 2.324 94 E HA 0.208 4.559 4.350 0.002 0.000 0.271 94 E C -2.093 174.517 176.600 0.016 0.000 1.028 94 E CA -1.913 54.492 56.400 0.008 0.000 0.890 94 E CB -0.505 29.200 29.700 0.008 0.000 1.004 94 E HN 0.248 nan 8.360 nan 0.000 0.431 95 P HA 0.020 nan 4.420 nan 0.000 0.264 95 P C -1.157 176.176 177.300 0.055 0.000 1.193 95 P CA 0.409 63.542 63.100 0.056 0.000 0.763 95 P CB 0.545 32.295 31.700 0.083 0.000 0.810 96 E N 3.968 124.205 120.200 0.062 0.000 2.234 96 E HA 0.327 4.679 4.350 0.002 0.000 0.266 96 E C -2.303 174.337 176.600 0.067 0.000 0.877 96 E CA -2.488 53.943 56.400 0.052 0.000 0.758 96 E CB 0.764 30.486 29.700 0.036 0.000 1.170 96 E HN 0.303 nan 8.360 nan 0.000 0.415 97 P HA -0.179 nan 4.420 nan 0.000 0.258 97 P C 0.798 178.131 177.300 0.055 0.000 1.136 97 P CA 1.639 64.768 63.100 0.048 0.000 0.761 97 P CB 0.159 31.878 31.700 0.032 0.000 0.724 98 G N 3.902 112.741 108.800 0.065 0.000 2.377 98 G HA2 -0.380 3.581 3.960 0.002 0.000 0.250 98 G HA3 -0.380 3.581 3.960 0.002 0.000 0.250 98 G C 0.999 175.957 174.900 0.098 0.000 1.039 98 G CA 0.340 45.480 45.100 0.067 0.000 0.625 98 G HN 0.566 nan 8.290 nan 0.000 0.526 99 R N -0.812 119.750 120.500 0.104 0.000 2.359 99 R HA 0.280 4.621 4.340 0.002 0.000 0.231 99 R C 1.763 178.137 176.300 0.124 0.000 0.913 99 R CA 0.222 56.377 56.100 0.092 0.000 1.075 99 R CB -0.180 30.149 30.300 0.048 0.000 1.087 99 R HN 0.502 nan 8.270 nan 0.000 0.515 100 W N 2.196 123.492 121.300 -0.007 0.000 2.287 100 W HA -0.434 4.227 4.660 0.002 0.000 0.341 100 W C 2.218 178.729 176.519 -0.014 0.000 1.361 100 W CA 2.915 60.254 57.345 -0.010 0.000 1.241 100 W CB -0.657 28.796 29.460 -0.012 0.000 1.120 100 W HN 0.178 nan 8.180 nan 0.000 0.468 101 A N -0.435 122.520 122.820 0.226 0.000 1.958 101 A HA -0.298 4.023 4.320 0.002 0.000 0.221 101 A C 1.947 179.425 177.584 -0.177 0.000 1.178 101 A CA 2.249 54.245 52.037 -0.069 0.000 0.642 101 A CB -0.997 18.104 19.000 0.169 0.000 0.816 101 A HN 0.463 nan 8.150 nan 0.000 0.453 102 E N -0.105 120.049 120.200 -0.076 0.000 2.031 102 E HA -0.195 4.157 4.350 0.002 0.000 0.193 102 E C 2.211 178.740 176.600 -0.119 0.000 0.994 102 E CA 1.527 57.882 56.400 -0.074 0.000 0.800 102 E CB -0.478 29.208 29.700 -0.023 0.000 0.752 102 E HN 0.765 nan 8.360 nan 0.000 0.447 103 Q N -0.134 119.584 119.800 -0.138 0.000 2.152 103 Q HA -0.147 4.194 4.340 0.002 0.000 0.206 103 Q C 2.284 178.159 176.000 -0.208 0.000 0.985 103 Q CA 1.665 57.379 55.803 -0.147 0.000 0.863 103 Q CB -0.061 28.599 28.738 -0.130 0.000 0.904 103 Q HN 0.134 nan 8.270 nan 0.000 0.422 104 V N 1.479 121.179 119.914 -0.358 0.000 2.287 104 V HA -0.320 3.802 4.120 0.002 0.000 0.248 104 V C 2.106 178.077 176.094 -0.205 0.000 1.053 104 V CA 1.971 64.055 62.300 -0.361 0.000 1.027 104 V CB -0.579 30.892 31.823 -0.586 0.000 0.646 104 V HN 0.355 nan 8.190 nan 0.000 0.447 105 K N 0.167 120.459 120.400 -0.180 0.000 2.032 105 K HA -0.242 4.079 4.320 0.002 0.000 0.209 105 K C 2.060 178.646 176.600 -0.024 0.000 1.048 105 K CA 1.936 58.161 56.287 -0.104 0.000 0.927 105 K CB -0.407 32.035 32.500 -0.097 0.000 0.712 105 K HN 0.629 nan 8.250 nan 0.000 0.441 106 E N 1.140 121.320 120.200 -0.033 0.000 2.097 106 E HA -0.242 4.110 4.350 0.002 0.000 0.196 106 E C 2.120 178.727 176.600 0.011 0.000 1.000 106 E CA 1.567 57.966 56.400 -0.002 0.000 0.804 106 E CB -0.348 29.340 29.700 -0.021 0.000 0.740 106 E HN 0.346 nan 8.360 nan 0.000 0.454 107 M N 0.890 120.479 119.600 -0.018 0.000 2.080 107 M HA -0.183 4.299 4.480 0.002 0.000 0.260 107 M C 2.231 178.559 176.300 0.046 0.000 1.068 107 M CA 1.745 57.041 55.300 -0.007 0.000 1.109 107 M CB -0.274 32.300 32.600 -0.043 0.000 1.342 107 M HN 0.175 nan 8.290 nan 0.000 0.405 108 C N 0.672 120.011 119.300 0.064 0.000 2.413 108 C HA -0.103 4.359 4.460 0.002 0.000 0.276 108 C C 2.710 177.897 174.990 0.328 0.000 1.248 108 C CA 1.209 60.337 59.018 0.184 0.000 1.742 108 C CB -1.322 26.495 27.740 0.129 0.000 2.017 108 C HN 0.609 nan 8.230 nan 0.000 0.481 109 R N 0.196 120.865 120.500 0.281 0.000 2.075 109 R HA -0.111 4.230 4.340 0.002 0.000 0.232 109 R C 2.487 178.862 176.300 0.125 0.000 1.126 109 R CA 1.520 57.786 56.100 0.276 0.000 0.963 109 R CB -0.551 29.882 30.300 0.221 0.000 0.858 109 R HN 0.457 nan 8.270 nan 0.000 0.435 110 S N 0.864 116.613 115.700 0.082 0.000 2.399 110 S HA -0.071 4.401 4.470 0.002 0.000 0.231 110 S C 1.837 176.447 174.600 0.015 0.000 1.022 110 S CA 0.813 59.031 58.200 0.031 0.000 0.983 110 S CB -0.089 63.116 63.200 0.009 0.000 0.803 110 S HN 0.260 nan 8.310 nan 0.000 0.480 111 L N 1.250 122.503 121.223 0.049 0.000 1.994 111 L HA -0.074 4.268 4.340 0.002 0.000 0.208 111 L C 2.840 179.750 176.870 0.066 0.000 1.071 111 L CA 1.705 56.562 54.840 0.028 0.000 0.745 111 L CB -0.429 41.708 42.059 0.129 0.000 0.892 111 L HN 0.309 nan 8.230 nan 0.000 0.431 112 R N -0.145 120.436 120.500 0.136 0.000 2.117 112 R HA -0.220 4.122 4.340 0.002 0.000 0.243 112 R C 2.318 178.637 176.300 0.031 0.000 1.143 112 R CA 1.646 57.788 56.100 0.071 0.000 0.968 112 R CB -0.137 30.017 30.300 -0.244 0.000 0.863 112 R HN 0.378 nan 8.270 nan 0.000 0.444 113 R N -0.148 120.353 120.500 0.003 0.000 2.090 113 R HA -0.079 4.263 4.340 0.002 0.000 0.228 113 R C 2.406 178.710 176.300 0.006 0.000 1.110 113 R CA 1.393 57.489 56.100 -0.007 0.000 0.973 113 R CB -0.301 29.990 30.300 -0.014 0.000 0.869 113 R HN 0.312 nan 8.270 nan 0.000 0.440 114 M N 0.230 119.817 119.600 -0.022 0.000 2.082 114 M HA -0.229 4.253 4.480 0.002 0.000 0.258 114 M C 1.530 177.856 176.300 0.043 0.000 1.069 114 M CA 1.942 57.220 55.300 -0.038 0.000 1.102 114 M CB -0.188 32.278 32.600 -0.224 0.000 1.336 114 M HN 0.121 nan 8.290 nan 0.000 0.404 115 F N 0.305 120.303 119.950 0.082 0.000 2.234 115 F HA -0.188 4.340 4.527 0.003 0.000 0.299 115 F C 2.141 177.963 175.800 0.036 0.000 1.087 115 F CA 0.737 58.781 58.000 0.074 0.000 1.340 115 F CB -0.195 38.819 39.000 0.024 0.000 1.031 115 F HN 0.160 nan 8.300 nan 0.000 0.500 116 L N -0.750 120.568 121.223 0.159 0.000 2.156 116 L HA -0.113 4.229 4.340 0.002 0.000 0.208 116 L C 2.458 179.325 176.870 -0.005 0.000 1.095 116 L CA 0.931 55.800 54.840 0.048 0.000 0.770 116 L CB -0.645 41.410 42.059 -0.007 0.000 0.914 116 L HN 0.084 nan 8.230 nan 0.000 0.439 117 A N -1.964 120.823 122.820 -0.055 0.000 2.218 117 A HA 0.052 4.374 4.320 0.002 0.000 0.209 117 A C 0.356 177.650 177.584 -0.484 0.000 1.168 117 A CA 0.173 52.057 52.037 -0.255 0.000 0.804 117 A CB -0.249 18.558 19.000 -0.322 0.000 0.834 117 A HN 0.352 nan 8.150 nan 0.000 0.482 118 H N 0.474 119.562 119.070 0.031 0.000 2.689 118 H HA 0.297 4.854 4.556 0.002 0.000 0.346 118 H C -0.336 175.029 175.328 0.061 0.000 1.037 118 H CA -0.850 55.221 56.048 0.039 0.000 1.234 118 H CB 1.064 30.849 29.762 0.038 0.000 1.572 118 H HN 0.504 nan 8.280 nan 0.000 0.524 119 R N 1.622 122.203 120.500 0.136 0.000 2.679 119 R HA 0.025 4.366 4.340 0.002 0.000 0.269 119 R C -0.493 175.867 176.300 0.099 0.000 1.076 119 R CA -0.234 55.919 56.100 0.089 0.000 1.160 119 R CB 0.483 30.811 30.300 0.047 0.000 1.054 119 R HN 0.574 nan 8.270 nan 0.000 0.507 120 D N -0.538 119.900 120.400 0.064 0.000 3.028 120 D HA -0.203 4.439 4.640 0.002 0.000 0.211 120 D C 1.028 177.371 176.300 0.073 0.000 1.136 120 D CA 1.381 55.408 54.000 0.044 0.000 0.987 120 D CB -0.442 40.375 40.800 0.029 0.000 1.128 120 D HN 0.525 nan 8.370 nan 0.000 0.406 121 L N 0.401 121.719 121.223 0.158 0.000 2.127 121 L HA -0.058 4.284 4.340 0.002 0.000 0.211 121 L C 2.441 179.467 176.870 0.260 0.000 1.089 121 L CA 2.513 57.495 54.840 0.237 0.000 0.757 121 L CB -0.624 41.638 42.059 0.339 0.000 0.899 121 L HN 0.183 nan 8.230 nan 0.000 0.434 122 A N -0.769 122.135 122.820 0.140 0.000 1.898 122 A HA -0.233 4.089 4.320 0.002 0.000 0.216 122 A C 2.473 179.977 177.584 -0.133 0.000 1.181 122 A CA 1.583 53.519 52.037 -0.168 0.000 0.620 122 A CB -0.541 18.203 19.000 -0.427 0.000 0.819 122 A HN 0.436 nan 8.150 nan 0.000 0.442 123 R N -0.309 120.141 120.500 -0.084 0.000 2.122 123 R HA -0.194 4.148 4.340 0.002 0.000 0.236 123 R C 1.938 178.181 176.300 -0.094 0.000 1.129 123 R CA 2.188 58.239 56.100 -0.082 0.000 0.925 123 R CB -0.626 29.644 30.300 -0.050 0.000 0.850 123 R HN 0.538 nan 8.270 nan 0.000 0.431 124 I N 0.508 121.028 120.570 -0.084 0.000 2.094 124 I HA -0.432 3.740 4.170 0.002 0.000 0.236 124 I C 2.539 178.506 176.117 -0.251 0.000 1.016 124 I CA 1.859 63.080 61.300 -0.132 0.000 1.294 124 I CB -0.617 37.320 38.000 -0.106 0.000 1.006 124 I HN 0.428 nan 8.210 nan 0.000 0.397 125 A N 0.407 123.010 122.820 -0.362 0.000 1.894 125 A HA -0.317 4.005 4.320 0.002 0.000 0.220 125 A C 2.150 179.564 177.584 -0.284 0.000 1.237 125 A CA 2.360 54.077 52.037 -0.532 0.000 0.660 125 A CB -1.268 17.588 19.000 -0.239 0.000 0.835 125 A HN 0.485 nan 8.150 nan 0.000 0.461 126 I N -0.619 119.843 120.570 -0.181 0.000 3.421 126 I HA -0.099 4.072 4.170 0.002 0.000 0.321 126 I C 0.242 176.302 176.117 -0.095 0.000 1.159 126 I CA 0.979 62.209 61.300 -0.118 0.000 1.207 126 I CB -0.299 37.635 38.000 -0.110 0.000 0.988 126 I HN 0.247 nan 8.210 nan 0.000 0.569 127 D N -0.492 119.841 120.400 -0.112 0.000 2.449 127 D HA 0.173 4.814 4.640 0.002 0.000 0.255 127 D C 0.041 176.302 176.300 -0.066 0.000 1.121 127 D CA 0.114 54.068 54.000 -0.077 0.000 0.830 127 D CB 0.640 41.396 40.800 -0.074 0.000 1.280 127 D HN 0.169 nan 8.370 nan 0.000 0.522 128 R N 0.646 121.088 120.500 -0.097 0.000 2.803 128 R HA 0.673 5.014 4.340 0.002 0.000 0.276 128 R C -0.283 176.014 176.300 -0.005 0.000 0.978 128 R CA -0.896 55.170 56.100 -0.057 0.000 0.939 128 R CB 1.785 32.026 30.300 -0.099 0.000 1.179 128 R HN -0.215 nan 8.270 nan 0.000 0.472 129 V N -0.427 119.512 119.914 0.042 0.000 2.644 129 V HA 0.323 4.445 4.120 0.002 0.000 0.295 129 V C -2.010 174.170 176.094 0.143 0.000 1.053 129 V CA -2.134 60.213 62.300 0.080 0.000 0.987 129 V CB 0.923 32.781 31.823 0.058 0.000 1.006 129 V HN 0.643 nan 8.190 nan 0.000 0.472 130 P HA 0.207 nan 4.420 nan 0.000 0.226 130 P C 0.376 177.720 177.300 0.074 0.000 1.783 130 P CA -0.221 62.968 63.100 0.147 0.000 0.980 130 P CB -0.318 31.456 31.700 0.123 0.000 1.967 131 L N -2.295 118.969 121.223 0.069 0.000 2.591 131 L HA 0.365 4.707 4.340 0.002 0.000 0.228 131 L C 0.952 177.839 176.870 0.028 0.000 1.133 131 L CA 0.034 54.899 54.840 0.042 0.000 0.880 131 L CB -0.995 41.087 42.059 0.038 0.000 1.033 131 L HN -0.040 nan 8.230 nan 0.000 0.450 132 G N 0.443 109.261 108.800 0.029 0.000 2.527 132 G HA2 0.364 4.325 3.960 0.002 0.000 0.248 132 G HA3 0.364 4.325 3.960 0.002 0.000 0.248 132 G C -1.550 173.344 174.900 -0.010 0.000 1.231 132 G CA -0.665 44.440 45.100 0.008 0.000 0.838 132 G HN 0.081 nan 8.290 nan 0.000 0.570 133 P HA -0.264 nan 4.420 nan 0.000 0.214 133 P C 1.407 178.689 177.300 -0.030 0.000 1.172 133 P CA 1.625 64.714 63.100 -0.018 0.000 0.925 133 P CB 0.038 31.726 31.700 -0.019 0.000 0.793 134 N N -0.540 118.132 118.700 -0.046 0.000 2.049 134 N HA -0.196 4.545 4.740 0.002 0.000 0.198 134 N C 2.145 177.613 175.510 -0.070 0.000 1.030 134 N CA 1.748 54.757 53.050 -0.067 0.000 0.870 134 N CB -0.872 37.555 38.487 -0.101 0.000 1.045 134 N HN 0.186 nan 8.380 nan 0.000 0.434 135 G N 0.901 109.658 108.800 -0.071 0.000 2.476 135 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 135 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 135 G C 1.394 176.277 174.900 -0.030 0.000 1.164 135 G CA 0.834 45.899 45.100 -0.058 0.000 0.768 135 G HN 0.209 nan 8.290 nan 0.000 0.560 136 M N 0.055 119.644 119.600 -0.017 0.000 2.213 136 M HA -0.067 4.415 4.480 0.002 0.000 0.263 136 M C 2.742 179.036 176.300 -0.010 0.000 1.062 136 M CA 0.845 56.141 55.300 -0.007 0.000 1.105 136 M CB -0.438 32.161 32.600 -0.002 0.000 1.385 136 M HN 0.148 nan 8.290 nan 0.000 0.417 137 V N 0.128 120.030 119.914 -0.020 0.000 2.287 137 V HA -0.214 3.907 4.120 0.002 0.000 0.248 137 V C 2.537 178.621 176.094 -0.017 0.000 1.053 137 V CA 2.255 64.544 62.300 -0.018 0.000 1.027 137 V CB -1.420 30.388 31.823 -0.025 0.000 0.646 137 V HN 0.607 nan 8.190 nan 0.000 0.447 138 G N -1.473 107.312 108.800 -0.026 0.000 2.494 138 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 138 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 138 G C 1.553 176.446 174.900 -0.012 0.000 1.140 138 G CA 0.767 45.852 45.100 -0.025 0.000 0.801 138 G HN 0.427 nan 8.290 nan 0.000 0.536 139 M N 0.526 120.122 119.600 -0.006 0.000 2.065 139 M HA -0.067 4.414 4.480 0.002 0.000 0.259 139 M C 2.420 178.726 176.300 0.011 0.000 1.069 139 M CA 2.319 57.623 55.300 0.007 0.000 1.110 139 M CB -0.103 32.505 32.600 0.012 0.000 1.328 139 M HN 0.240 nan 8.290 nan 0.000 0.405 140 E N 0.270 120.476 120.200 0.009 0.000 2.049 140 E HA -0.246 4.106 4.350 0.002 0.000 0.198 140 E C 1.855 178.463 176.600 0.012 0.000 1.007 140 E CA 2.197 58.604 56.400 0.012 0.000 0.809 140 E CB -0.179 29.526 29.700 0.009 0.000 0.749 140 E HN 0.527 nan 8.360 nan 0.000 0.450 141 R N -0.495 120.007 120.500 0.004 0.000 2.070 141 R HA -0.099 4.242 4.340 0.002 0.000 0.232 141 R C 2.589 178.893 176.300 0.007 0.000 1.138 141 R CA 1.950 58.052 56.100 0.003 0.000 0.936 141 R CB -0.992 29.304 30.300 -0.007 0.000 0.839 141 R HN 0.255 nan 8.270 nan 0.000 0.429 142 T N 1.680 116.235 114.554 0.002 0.000 2.624 142 T HA -0.195 4.157 4.350 0.002 0.000 0.268 142 T C 1.915 176.629 174.700 0.023 0.000 1.041 142 T CA 1.585 63.687 62.100 0.002 0.000 1.159 142 T CB -0.126 68.743 68.868 0.001 0.000 0.863 142 T HN 0.145 nan 8.240 nan 0.000 0.434 143 M N 1.156 120.775 119.600 0.031 0.000 2.296 143 M HA -0.029 4.452 4.480 0.002 0.000 0.265 143 M C 2.249 178.586 176.300 0.061 0.000 1.064 143 M CA 1.032 56.360 55.300 0.048 0.000 1.109 143 M CB -1.153 31.472 32.600 0.041 0.000 1.396 143 M HN 0.243 nan 8.290 nan 0.000 0.430 144 N N 1.352 120.083 118.700 0.051 0.000 2.058 144 N HA -0.157 4.584 4.740 0.002 0.000 0.191 144 N C 1.637 177.199 175.510 0.087 0.000 1.037 144 N CA 1.262 54.346 53.050 0.057 0.000 0.848 144 N CB -0.337 38.174 38.487 0.040 0.000 1.021 144 N HN 0.249 nan 8.380 nan 0.000 0.422 145 L N 0.699 121.970 121.223 0.080 0.000 1.971 145 L HA -0.104 4.237 4.340 0.002 0.000 0.215 145 L C 2.131 179.160 176.870 0.265 0.000 1.072 145 L CA 1.620 56.528 54.840 0.113 0.000 0.758 145 L CB -0.819 41.248 42.059 0.013 0.000 0.889 145 L HN 0.269 nan 8.230 nan 0.000 0.433 146 L N -0.574 120.780 121.223 0.219 0.000 2.013 146 L HA -0.262 4.079 4.340 0.002 0.000 0.212 146 L C 2.797 179.866 176.870 0.332 0.000 1.073 146 L CA 1.819 56.874 54.840 0.357 0.000 0.753 146 L CB -0.644 41.529 42.059 0.190 0.000 0.890 146 L HN 0.310 nan 8.230 nan 0.000 0.432 147 R N -0.244 120.361 120.500 0.174 0.000 2.285 147 R HA -0.092 4.250 4.340 0.002 0.000 0.213 147 R C 2.410 178.749 176.300 0.065 0.000 1.068 147 R CA 1.143 57.297 56.100 0.089 0.000 1.004 147 R CB -0.198 30.141 30.300 0.065 0.000 0.873 147 R HN 0.439 nan 8.270 nan 0.000 0.467 148 S N -0.721 115.059 115.700 0.133 0.000 2.515 148 S HA -0.022 4.449 4.470 0.002 0.000 0.231 148 S C 1.754 176.305 174.600 -0.081 0.000 0.987 148 S CA 0.813 59.065 58.200 0.086 0.000 0.936 148 S CB 0.348 63.648 63.200 0.167 0.000 0.766 148 S HN 0.375 nan 8.310 nan 0.000 0.528 149 G N 0.060 108.673 108.800 -0.313 0.000 2.939 149 G HA2 0.445 4.406 3.960 0.002 0.000 0.210 149 G HA3 0.445 4.406 3.960 0.002 0.000 0.210 149 G C 0.929 175.458 174.900 -0.620 0.000 1.160 149 G CA 0.043 44.519 45.100 -1.039 0.000 0.770 149 G HN 1.429 nan 8.290 nan 0.000 0.543 150 G N -0.626 107.979 108.800 -0.324 0.000 2.151 150 G HA2 -0.159 3.802 3.960 0.002 0.000 0.156 150 G HA3 -0.159 3.802 3.960 0.002 0.000 0.156 150 G C -0.152 174.649 174.900 -0.166 0.000 1.017 150 G CA -0.461 44.514 45.100 -0.209 0.000 0.686 150 G HN 0.312 nan 8.290 nan 0.000 0.503 151 L N 3.508 124.645 121.223 -0.143 0.000 2.259 151 L HA 0.382 4.723 4.340 0.002 0.000 0.288 151 L C 1.453 178.265 176.870 -0.098 0.000 1.051 151 L CA -1.022 53.730 54.840 -0.147 0.000 0.824 151 L CB 0.281 42.287 42.059 -0.090 0.000 1.206 151 L HN 0.487 nan 8.230 nan 0.000 0.429 152 H N 1.107 120.173 119.070 -0.007 0.000 2.998 152 H HA -0.031 4.526 4.556 0.002 0.000 0.353 152 H C 0.008 175.349 175.328 0.021 0.000 1.099 152 H CA -0.433 55.616 56.048 0.003 0.000 1.393 152 H CB 0.786 30.547 29.762 -0.003 0.000 1.343 152 H HN 0.605 nan 8.280 nan 0.000 0.609 153 D N 2.244 122.777 120.400 0.222 0.000 2.472 153 D HA -0.277 4.364 4.640 0.002 0.000 0.194 153 D C 1.812 178.207 176.300 0.158 0.000 1.023 153 D CA 2.291 56.383 54.000 0.154 0.000 0.869 153 D CB -0.239 40.637 40.800 0.127 0.000 0.997 153 D HN 0.716 nan 8.370 nan 0.000 0.463 154 E N 0.113 120.484 120.200 0.286 0.000 2.013 154 E HA -0.177 4.174 4.350 0.002 0.000 0.202 154 E C 2.552 179.210 176.600 0.097 0.000 1.018 154 E CA 0.516 57.043 56.400 0.211 0.000 0.834 154 E CB -0.540 29.322 29.700 0.269 0.000 0.770 154 E HN 0.250 nan 8.360 nan 0.000 0.459 155 L N 0.401 121.561 121.223 -0.105 0.000 2.113 155 L HA -0.347 3.994 4.340 0.002 0.000 0.221 155 L C 2.486 179.342 176.870 -0.023 0.000 1.084 155 L CA 1.704 56.434 54.840 -0.183 0.000 0.787 155 L CB -0.394 41.328 42.059 -0.562 0.000 0.893 155 L HN 0.208 nan 8.230 nan 0.000 0.440 156 A N -1.248 121.559 122.820 -0.022 0.000 1.898 156 A HA -0.016 4.305 4.320 0.002 0.000 0.214 156 A C 2.388 180.017 177.584 0.075 0.000 1.183 156 A CA 1.313 53.376 52.037 0.043 0.000 0.622 156 A CB -0.558 18.466 19.000 0.041 0.000 0.824 156 A HN 0.461 nan 8.150 nan 0.000 0.444 157 A N -1.949 120.925 122.820 0.091 0.000 1.968 157 A HA -0.030 4.292 4.320 0.002 0.000 0.217 157 A C 2.093 179.746 177.584 0.115 0.000 1.169 157 A CA 1.518 53.613 52.037 0.096 0.000 0.638 157 A CB -0.604 18.457 19.000 0.101 0.000 0.812 157 A HN 0.659 nan 8.150 nan 0.000 0.446 158 Y N 0.217 120.538 120.300 0.035 0.000 2.347 158 Y HA 0.168 4.720 4.550 0.002 0.000 0.294 158 Y C 2.431 178.352 175.900 0.035 0.000 1.117 158 Y CA 0.747 58.869 58.100 0.037 0.000 1.184 158 Y CB -0.520 37.962 38.460 0.037 0.000 1.047 158 Y HN 0.283 nan 8.280 nan 0.000 0.546 159 G N 0.131 109.040 108.800 0.183 0.000 2.606 159 G HA2 -0.402 3.559 3.960 0.002 0.000 0.221 159 G HA3 -0.402 3.559 3.960 0.002 0.000 0.221 159 G C 1.830 176.734 174.900 0.006 0.000 1.152 159 G CA 1.222 46.383 45.100 0.101 0.000 0.765 159 G HN 0.594 nan 8.290 nan 0.000 0.595 160 G N 0.282 109.079 108.800 -0.004 0.000 2.464 160 G HA2 -0.223 3.738 3.960 0.002 0.000 0.214 160 G HA3 -0.223 3.738 3.960 0.002 0.000 0.214 160 G C 1.490 176.346 174.900 -0.074 0.000 1.218 160 G CA 1.252 46.339 45.100 -0.022 0.000 0.794 160 G HN 0.388 nan 8.290 nan 0.000 0.542 161 D N 0.313 120.628 120.400 -0.142 0.000 2.191 161 D HA -0.170 4.471 4.640 0.002 0.000 0.190 161 D C 2.435 178.561 176.300 -0.290 0.000 1.007 161 D CA 1.113 54.970 54.000 -0.238 0.000 0.865 161 D CB -0.213 40.348 40.800 -0.398 0.000 0.929 161 D HN 0.277 nan 8.370 nan 0.000 0.447 162 L N 0.116 121.097 121.223 -0.403 0.000 2.046 162 L HA -0.161 4.181 4.340 0.002 0.000 0.208 162 L C 2.755 179.604 176.870 -0.035 0.000 1.077 162 L CA 0.651 55.348 54.840 -0.238 0.000 0.747 162 L CB -0.167 41.828 42.059 -0.108 0.000 0.896 162 L HN 0.128 nan 8.230 nan 0.000 0.432 163 L N -1.407 119.804 121.223 -0.020 0.000 2.093 163 L HA -0.207 4.134 4.340 0.002 0.000 0.208 163 L C 2.644 179.595 176.870 0.136 0.000 1.085 163 L CA 0.882 55.753 54.840 0.051 0.000 0.755 163 L CB -0.359 41.705 42.059 0.009 0.000 0.904 163 L HN 0.183 nan 8.230 nan 0.000 0.435 164 S N -0.615 115.133 115.700 0.081 0.000 2.354 164 S HA -0.224 4.248 4.470 0.002 0.000 0.219 164 S C 1.978 176.654 174.600 0.126 0.000 1.035 164 S CA 2.048 60.318 58.200 0.116 0.000 1.037 164 S CB -0.373 62.872 63.200 0.074 0.000 0.956 164 S HN 0.459 nan 8.310 nan 0.000 0.428 165 T N 2.106 116.703 114.554 0.072 0.000 2.592 165 T HA -0.224 4.127 4.350 0.002 0.000 0.267 165 T C 1.439 176.195 174.700 0.094 0.000 1.060 165 T CA 1.936 64.071 62.100 0.058 0.000 1.167 165 T CB -0.779 68.111 68.868 0.036 0.000 0.863 165 T HN 0.466 nan 8.240 nan 0.000 0.431 166 F N 2.064 122.029 119.950 0.026 0.000 2.091 166 F HA -0.188 4.340 4.527 0.002 0.000 0.299 166 F C 2.209 178.069 175.800 0.099 0.000 1.103 166 F CA 1.182 59.213 58.000 0.051 0.000 1.228 166 F CB -0.560 38.465 39.000 0.042 0.000 0.984 166 F HN -0.034 nan 8.300 nan 0.000 0.477 167 V N 0.035 120.055 119.914 0.178 0.000 2.515 167 V HA -0.261 3.861 4.120 0.002 0.000 0.250 167 V C 2.249 178.299 176.094 -0.074 0.000 1.058 167 V CA 2.159 64.547 62.300 0.147 0.000 1.064 167 V CB -1.302 30.756 31.823 0.392 0.000 0.675 167 V HN 0.468 nan 8.190 nan 0.000 0.461 168 T N 0.896 115.397 114.554 -0.089 0.000 2.643 168 T HA -0.150 4.201 4.350 0.002 0.000 0.264 168 T C 2.183 176.672 174.700 -0.352 0.000 1.045 168 T CA 1.718 63.623 62.100 -0.325 0.000 1.155 168 T CB -0.565 68.211 68.868 -0.152 0.000 0.863 168 T HN 0.552 nan 8.240 nan 0.000 0.420 169 A N 1.921 124.599 122.820 -0.236 0.000 1.892 169 A HA -0.212 4.109 4.320 0.002 0.000 0.218 169 A C 2.327 179.754 177.584 -0.261 0.000 1.188 169 A CA 1.660 53.567 52.037 -0.217 0.000 0.631 169 A CB -0.642 18.265 19.000 -0.154 0.000 0.822 169 A HN 0.335 nan 8.150 nan 0.000 0.447 170 E N -0.296 119.693 120.200 -0.353 0.000 2.070 170 E HA -0.201 4.151 4.350 0.002 0.000 0.197 170 E C 2.321 178.766 176.600 -0.257 0.000 1.004 170 E CA 1.526 57.731 56.400 -0.326 0.000 0.805 170 E CB -0.585 28.870 29.700 -0.407 0.000 0.744 170 E HN 0.587 nan 8.360 nan 0.000 0.451 171 A N 0.480 123.117 122.820 -0.305 0.000 1.970 171 A HA -0.088 4.233 4.320 0.002 0.000 0.216 171 A C 2.199 179.641 177.584 -0.237 0.000 1.170 171 A CA 0.704 52.578 52.037 -0.271 0.000 0.645 171 A CB -0.410 18.388 19.000 -0.337 0.000 0.816 171 A HN 0.211 nan 8.150 nan 0.000 0.447 172 L N 0.349 121.409 121.223 -0.272 0.000 1.970 172 L HA -0.194 4.148 4.340 0.002 0.000 0.212 172 L C 2.422 179.213 176.870 -0.131 0.000 1.071 172 L CA 2.783 57.507 54.840 -0.192 0.000 0.751 172 L CB -0.745 41.202 42.059 -0.188 0.000 0.889 172 L HN 0.566 nan 8.230 nan 0.000 0.432 173 E N -0.728 119.395 120.200 -0.129 0.000 2.070 173 E HA -0.309 4.043 4.350 0.002 0.000 0.197 173 E C 2.230 178.785 176.600 -0.075 0.000 1.004 173 E CA 2.026 58.373 56.400 -0.089 0.000 0.805 173 E CB -0.449 29.198 29.700 -0.088 0.000 0.744 173 E HN 0.603 nan 8.360 nan 0.000 0.451 174 Q N -0.133 119.609 119.800 -0.097 0.000 2.061 174 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 174 Q C 2.254 178.220 176.000 -0.057 0.000 0.984 174 Q CA 2.366 58.124 55.803 -0.076 0.000 0.846 174 Q CB -0.253 28.427 28.738 -0.097 0.000 0.902 174 Q HN 0.508 nan 8.270 nan 0.000 0.421 175 S N -0.482 115.179 115.700 -0.065 0.000 2.419 175 S HA -0.150 4.321 4.470 0.002 0.000 0.235 175 S C 1.948 176.526 174.600 -0.037 0.000 1.019 175 S CA 1.359 59.532 58.200 -0.045 0.000 0.982 175 S CB -0.409 62.763 63.200 -0.046 0.000 0.789 175 S HN 0.306 nan 8.310 nan 0.000 0.490 176 S N 1.664 117.339 115.700 -0.041 0.000 2.447 176 S HA -0.009 4.462 4.470 0.002 0.000 0.233 176 S C 1.834 176.427 174.600 -0.013 0.000 1.006 176 S CA 0.286 58.468 58.200 -0.030 0.000 0.957 176 S CB -0.363 62.818 63.200 -0.030 0.000 0.773 176 S HN 0.521 nan 8.310 nan 0.000 0.507 177 R N 1.142 121.636 120.500 -0.009 0.000 2.276 177 R HA 0.184 4.525 4.340 0.002 0.000 0.203 177 R C 0.548 176.848 176.300 0.000 0.000 1.017 177 R CA 0.262 56.366 56.100 0.006 0.000 1.010 177 R CB -0.797 29.506 30.300 0.004 0.000 0.900 177 R HN 0.446 nan 8.270 nan 0.000 0.469 178 N N 0.114 118.808 118.700 -0.010 0.000 2.882 178 N HA -0.095 4.647 4.740 0.002 0.000 0.249 178 N C -2.241 173.263 175.510 -0.011 0.000 1.079 178 N CA 0.676 53.719 53.050 -0.012 0.000 0.800 178 N CB -0.651 37.830 38.487 -0.010 0.000 1.124 178 N HN 0.318 nan 8.380 nan 0.000 0.557 179 P HA 0.655 nan 4.420 nan 0.000 0.325 179 P C 1.029 178.319 177.300 -0.017 0.000 1.298 179 P CA 1.047 64.139 63.100 -0.013 0.000 0.771 179 P CB 0.668 32.360 31.700 -0.014 0.000 1.389 180 G N -1.542 107.247 108.800 -0.019 0.000 2.792 180 G HA2 -0.165 3.796 3.960 0.002 0.000 0.201 180 G HA3 -0.165 3.796 3.960 0.002 0.000 0.201 180 G C 0.453 175.339 174.900 -0.024 0.000 1.322 180 G CA 0.343 45.429 45.100 -0.023 0.000 0.910 180 G HN 0.929 nan 8.290 nan 0.000 0.535 189 G N 0.630 109.469 108.800 0.066 0.000 2.591 189 G HA2 -0.048 3.914 3.960 0.002 0.000 0.218 189 G HA3 -0.048 3.914 3.960 0.002 0.000 0.218 189 G C 1.282 176.215 174.900 0.055 0.000 1.113 189 G CA 1.847 46.980 45.100 0.055 0.000 0.740 189 G HN 0.679 nan 8.290 nan 0.000 0.569 190 V N 0.028 119.986 119.914 0.073 0.000 2.323 190 V HA -0.090 4.031 4.120 0.002 0.000 0.244 190 V C 2.229 178.390 176.094 0.112 0.000 1.041 190 V CA 1.612 63.956 62.300 0.074 0.000 1.025 190 V CB -0.699 31.166 31.823 0.071 0.000 0.656 190 V HN 0.380 nan 8.190 nan 0.000 0.451 191 F N 1.750 121.696 119.950 -0.005 0.000 2.069 191 F HA -0.160 4.368 4.527 0.002 0.000 0.298 191 F C 2.322 178.124 175.800 0.003 0.000 1.113 191 F CA 1.479 59.474 58.000 -0.009 0.000 1.214 191 F CB -0.851 38.138 39.000 -0.018 0.000 0.978 191 F HN 0.063 nan 8.300 nan 0.000 0.474 192 A N 0.531 123.291 122.820 -0.100 0.000 1.851 192 A HA -0.313 4.008 4.320 0.002 0.000 0.216 192 A C 2.258 179.766 177.584 -0.128 0.000 1.195 192 A CA 2.109 54.034 52.037 -0.188 0.000 0.622 192 A CB -1.621 17.362 19.000 -0.028 0.000 0.831 192 A HN 0.649 nan 8.150 nan 0.000 0.444 193 D N -0.835 119.542 120.400 -0.038 0.000 2.220 193 D HA -0.296 4.345 4.640 0.002 0.000 0.198 193 D C 1.773 178.062 176.300 -0.018 0.000 1.001 193 D CA 1.906 55.900 54.000 -0.010 0.000 0.875 193 D CB -0.334 40.456 40.800 -0.016 0.000 0.921 193 D HN 0.689 nan 8.370 nan 0.000 0.454 194 Q N -0.606 119.146 119.800 -0.079 0.000 2.432 194 Q HA -0.025 4.317 4.340 0.002 0.000 0.205 194 Q C 2.009 177.932 176.000 -0.128 0.000 0.945 194 Q CA -0.039 55.718 55.803 -0.078 0.000 0.924 194 Q CB 0.199 28.904 28.738 -0.056 0.000 1.016 194 Q HN 0.279 nan 8.270 nan 0.000 0.503 195 L N -0.279 120.807 121.223 -0.228 0.000 2.477 195 L HA -0.003 4.338 4.340 0.002 0.000 0.220 195 L C 2.057 178.912 176.870 -0.024 0.000 1.106 195 L CA 0.833 55.555 54.840 -0.197 0.000 0.851 195 L CB -0.157 41.672 42.059 -0.383 0.000 0.994 195 L HN 0.264 nan 8.230 nan 0.000 0.462 196 H N -0.636 118.385 119.070 -0.082 0.000 2.294 196 H HA 0.011 4.568 4.556 0.002 0.000 0.306 196 H C 1.899 177.214 175.328 -0.021 0.000 1.065 196 H CA 1.469 57.489 56.048 -0.047 0.000 1.343 196 H CB -0.252 29.481 29.762 -0.049 0.000 1.396 196 H HN 0.319 nan 8.280 nan 0.000 0.506 197 G N -0.054 108.857 108.800 0.186 0.000 2.553 197 G HA2 -0.365 3.596 3.960 0.002 0.000 0.218 197 G HA3 -0.365 3.596 3.960 0.002 0.000 0.218 197 G C 1.816 176.775 174.900 0.098 0.000 1.195 197 G CA 1.167 46.335 45.100 0.112 0.000 0.779 197 G HN 0.543 nan 8.290 nan 0.000 0.577 198 Y N 0.976 121.262 120.300 -0.024 0.000 2.053 198 Y HA -0.168 4.383 4.550 0.002 0.000 0.277 198 Y C 2.768 178.628 175.900 -0.068 0.000 1.159 198 Y CA 1.902 59.971 58.100 -0.052 0.000 1.125 198 Y CB -0.319 38.095 38.460 -0.077 0.000 0.969 198 Y HN 0.134 nan 8.280 nan 0.000 0.492 199 L N 0.313 121.515 121.223 -0.036 0.000 2.012 199 L HA -0.283 4.058 4.340 0.002 0.000 0.210 199 L C 2.859 179.643 176.870 -0.143 0.000 1.073 199 L CA 2.019 56.772 54.840 -0.146 0.000 0.748 199 L CB -1.050 40.950 42.059 -0.097 0.000 0.891 199 L HN 0.313 nan 8.230 nan 0.000 0.431 200 K N -0.723 119.646 120.400 -0.053 0.000 2.152 200 K HA -0.144 4.177 4.320 0.002 0.000 0.206 200 K C 1.864 178.439 176.600 -0.042 0.000 1.048 200 K CA 1.999 58.283 56.287 -0.005 0.000 0.933 200 K CB -1.010 31.547 32.500 0.094 0.000 0.721 200 K HN 0.348 nan 8.250 nan 0.000 0.447 201 S N 0.241 115.880 115.700 -0.102 0.000 2.634 201 S HA 0.255 4.727 4.470 0.002 0.000 0.221 201 S C 0.037 174.538 174.600 -0.166 0.000 0.952 201 S CA -0.499 57.633 58.200 -0.114 0.000 0.930 201 S CB -0.311 62.826 63.200 -0.105 0.000 0.780 201 S HN 0.335 nan 8.310 nan 0.000 0.498 202 L N 3.106 124.212 121.223 -0.196 0.000 2.473 202 L HA 0.273 4.614 4.340 0.002 0.000 0.268 202 L C -1.894 174.989 176.870 0.021 0.000 1.215 202 L CA -1.964 52.778 54.840 -0.163 0.000 0.823 202 L CB -0.678 41.232 42.059 -0.247 0.000 1.099 202 L HN 0.007 nan 8.230 nan 0.000 0.483 203 P HA 0.008 nan 4.420 nan 0.000 0.261 203 P C 0.010 177.401 177.300 0.152 0.000 1.203 203 P CA -0.006 63.175 63.100 0.135 0.000 0.767 203 P CB 0.480 32.272 31.700 0.153 0.000 0.785 204 A N 4.284 127.151 122.820 0.079 0.000 2.024 204 A HA -0.161 4.160 4.320 0.002 0.000 0.220 204 A C 1.894 179.501 177.584 0.038 0.000 1.164 204 A CA 2.099 54.175 52.037 0.065 0.000 0.643 204 A CB -1.265 17.758 19.000 0.038 0.000 0.806 204 A HN 0.541 nan 8.150 nan 0.000 0.451 205 T N -0.768 113.788 114.554 0.003 0.000 2.896 205 T HA -0.031 4.321 4.350 0.002 0.000 0.263 205 T C 2.027 176.656 174.700 -0.119 0.000 1.050 205 T CA 1.384 63.458 62.100 -0.044 0.000 1.140 205 T CB -0.195 68.645 68.868 -0.046 0.000 0.877 205 T HN 0.435 nan 8.240 nan 0.000 0.457 206 S N 0.818 116.394 115.700 -0.207 0.000 2.461 206 S HA 0.195 4.666 4.470 0.002 0.000 0.228 206 S C 0.288 174.357 174.600 -0.885 0.000 1.005 206 S CA 0.381 58.243 58.200 -0.564 0.000 0.942 206 S CB -0.170 62.587 63.200 -0.739 0.000 0.776 206 S HN 0.520 nan 8.310 nan 0.000 0.514 207 F N 0.926 120.867 119.950 -0.014 0.000 2.566 207 F HA 0.333 4.861 4.527 0.002 0.000 0.347 207 F C -1.956 173.842 175.800 -0.003 0.000 1.515 207 F CA -1.991 56.002 58.000 -0.012 0.000 1.103 207 F CB 0.943 39.928 39.000 -0.025 0.000 1.385 207 F HN -0.044 nan 8.300 nan 0.000 0.560 208 P HA -0.191 nan 4.420 nan 0.000 0.214 208 P C 1.065 178.432 177.300 0.111 0.000 1.163 208 P CA 1.635 64.779 63.100 0.073 0.000 0.883 208 P CB 0.352 32.063 31.700 0.018 0.000 0.788 209 N N -0.482 118.281 118.700 0.105 0.000 2.069 209 N HA -0.122 4.620 4.740 0.002 0.000 0.191 209 N C 1.771 177.348 175.510 0.111 0.000 1.031 209 N CA 1.097 54.220 53.050 0.121 0.000 0.852 209 N CB -0.445 38.096 38.487 0.091 0.000 1.018 209 N HN 0.056 nan 8.380 nan 0.000 0.423 210 L N 0.993 122.282 121.223 0.111 0.000 2.056 210 L HA -0.067 4.274 4.340 0.002 0.000 0.207 210 L C 2.393 179.281 176.870 0.031 0.000 1.078 210 L CA 0.887 55.763 54.840 0.060 0.000 0.749 210 L CB -1.025 41.073 42.059 0.066 0.000 0.901 210 L HN -0.054 nan 8.230 nan 0.000 0.433 211 V N -0.747 119.214 119.914 0.078 0.000 2.255 211 V HA -0.349 3.772 4.120 0.002 0.000 0.247 211 V C 2.606 178.744 176.094 0.073 0.000 1.051 211 V CA 2.122 64.459 62.300 0.061 0.000 1.018 211 V CB -0.629 31.245 31.823 0.086 0.000 0.641 211 V HN 0.595 nan 8.190 nan 0.000 0.445 212 H N -0.225 118.851 119.070 0.011 0.000 2.423 212 H HA -0.021 4.536 4.556 0.002 0.000 0.297 212 H C 1.447 176.773 175.328 -0.003 0.000 1.075 212 H CA 1.548 57.601 56.048 0.009 0.000 1.342 212 H CB -0.139 29.630 29.762 0.012 0.000 1.395 212 H HN 0.407 nan 8.280 nan 0.000 0.530 213 L N 0.181 121.316 121.223 -0.147 0.000 2.791 213 L HA 0.354 4.695 4.340 0.002 0.000 0.239 213 L C 2.191 178.950 176.870 -0.185 0.000 1.203 213 L CA 0.274 54.990 54.840 -0.207 0.000 1.002 213 L CB 0.053 42.044 42.059 -0.113 0.000 1.295 213 L HN 0.311 nan 8.230 nan 0.000 0.504 214 A N 0.819 123.518 122.820 -0.201 0.000 1.917 214 A HA -0.167 4.155 4.320 0.002 0.000 0.219 214 A C 2.305 179.533 177.584 -0.592 0.000 1.182 214 A CA 2.182 54.004 52.037 -0.358 0.000 0.633 214 A CB -0.880 17.922 19.000 -0.329 0.000 0.819 214 A HN 0.469 nan 8.150 nan 0.000 0.448 215 G N -0.436 108.125 108.800 -0.398 0.000 2.496 215 G HA2 -0.038 3.923 3.960 0.002 0.000 0.214 215 G HA3 -0.038 3.923 3.960 0.002 0.000 0.214 215 G C -0.350 174.485 174.900 -0.109 0.000 1.234 215 G CA 1.030 46.023 45.100 -0.179 0.000 0.807 215 G HN 0.462 nan 8.290 nan 0.000 0.543 216 P HA -0.077 nan 4.420 nan 0.000 0.221 216 P C 1.508 178.774 177.300 -0.057 0.000 1.141 216 P CA 0.919 63.987 63.100 -0.054 0.000 0.794 216 P CB -0.003 31.660 31.700 -0.062 0.000 0.764 217 I N -1.613 118.900 120.570 -0.094 0.000 2.385 217 I HA -0.113 4.059 4.170 0.002 0.000 0.244 217 I C 2.341 178.415 176.117 -0.071 0.000 1.089 217 I CA 1.612 62.867 61.300 -0.074 0.000 1.410 217 I CB -0.969 36.980 38.000 -0.085 0.000 1.117 217 I HN 0.066 nan 8.210 nan 0.000 0.429 218 T N -0.592 113.893 114.554 -0.115 0.000 2.612 218 T HA -0.031 4.320 4.350 0.002 0.000 0.251 218 T C 1.051 175.729 174.700 -0.036 0.000 1.090 218 T CA 0.609 62.652 62.100 -0.094 0.000 1.198 218 T CB -0.892 67.898 68.868 -0.130 0.000 0.878 218 T HN 0.319 nan 8.240 nan 0.000 0.401 219 S N 1.576 117.278 115.700 0.003 0.000 2.525 219 S HA 0.680 5.152 4.470 0.002 0.000 0.278 219 S C -0.673 173.942 174.600 0.024 0.000 1.234 219 S CA -0.978 57.241 58.200 0.032 0.000 1.058 219 S CB 0.843 64.085 63.200 0.070 0.000 0.983 219 S HN 0.505 nan 8.310 nan 0.000 0.495 220 L N 2.048 123.285 121.223 0.024 0.000 2.614 220 L HA 0.295 4.636 4.340 0.002 0.000 0.264 220 L C -0.942 175.946 176.870 0.030 0.000 0.940 220 L CA -0.566 54.290 54.840 0.027 0.000 0.903 220 L CB 2.048 44.122 42.059 0.025 0.000 1.306 220 L HN 0.891 nan 8.230 nan 0.000 0.410 221 D N 1.397 121.816 120.400 0.032 0.000 2.752 221 D HA -0.084 4.557 4.640 0.002 0.000 0.225 221 D C 1.100 177.425 176.300 0.043 0.000 1.104 221 D CA 0.690 54.710 54.000 0.034 0.000 0.832 221 D CB 1.116 41.938 40.800 0.036 0.000 1.161 221 D HN 0.492 nan 8.370 nan 0.000 0.505 222 S N 2.878 118.598 115.700 0.032 0.000 2.382 222 S HA -0.163 4.308 4.470 0.002 0.000 0.228 222 S C 1.260 175.901 174.600 0.068 0.000 1.027 222 S CA 0.893 59.112 58.200 0.032 0.000 0.991 222 S CB -0.116 63.081 63.200 -0.006 0.000 0.823 222 S HN 0.621 nan 8.310 nan 0.000 0.469 223 D N 0.960 121.399 120.400 0.064 0.000 2.218 223 D HA -0.044 4.597 4.640 0.002 0.000 0.204 223 D C 2.091 178.482 176.300 0.151 0.000 0.976 223 D CA 0.685 54.748 54.000 0.106 0.000 0.853 223 D CB -0.160 40.681 40.800 0.070 0.000 0.939 223 D HN 0.057 nan 8.370 nan 0.000 0.481 224 R N 1.340 121.906 120.500 0.111 0.000 2.075 224 R HA 0.001 4.342 4.340 0.002 0.000 0.226 224 R C 2.082 178.461 176.300 0.131 0.000 1.114 224 R CA 0.942 57.103 56.100 0.103 0.000 0.972 224 R CB -0.389 29.952 30.300 0.068 0.000 0.869 224 R HN 0.317 nan 8.270 nan 0.000 0.437 225 R N -1.168 119.417 120.500 0.141 0.000 2.237 225 R HA -0.094 4.248 4.340 0.002 0.000 0.219 225 R C 1.874 178.345 176.300 0.284 0.000 1.080 225 R CA 1.265 57.464 56.100 0.164 0.000 0.995 225 R CB -0.664 29.706 30.300 0.117 0.000 0.875 225 R HN 0.173 nan 8.270 nan 0.000 0.462 226 F N 2.221 122.257 119.950 0.143 0.000 2.147 226 F HA 0.089 4.617 4.527 0.002 0.000 0.291 226 F C 2.138 178.083 175.800 0.243 0.000 1.093 226 F CA 0.967 59.120 58.000 0.255 0.000 1.263 226 F CB 0.002 39.092 39.000 0.150 0.000 1.036 226 F HN -0.144 nan 8.300 nan 0.000 0.481 227 E N 0.830 121.112 120.200 0.137 0.000 2.118 227 E HA -0.216 4.135 4.350 0.002 0.000 0.195 227 E C 2.497 179.057 176.600 -0.067 0.000 0.992 227 E CA 1.205 57.586 56.400 -0.033 0.000 0.804 227 E CB -0.767 28.962 29.700 0.049 0.000 0.741 227 E HN 0.454 nan 8.360 nan 0.000 0.458 228 L N -0.002 121.228 121.223 0.011 0.000 2.017 228 L HA -0.129 4.212 4.340 0.002 0.000 0.208 228 L C 2.432 179.261 176.870 -0.069 0.000 1.073 228 L CA 1.497 56.333 54.840 -0.006 0.000 0.745 228 L CB -0.625 41.460 42.059 0.042 0.000 0.894 228 L HN 0.207 nan 8.230 nan 0.000 0.432 229 G N -0.877 107.889 108.800 -0.057 0.000 2.448 229 G HA2 -0.158 3.803 3.960 0.002 0.000 0.218 229 G HA3 -0.158 3.803 3.960 0.002 0.000 0.218 229 G C 1.615 176.107 174.900 -0.680 0.000 1.135 229 G CA 0.095 45.038 45.100 -0.261 0.000 0.784 229 G HN 0.183 nan 8.290 nan 0.000 0.543 230 L N -0.018 120.817 121.223 -0.646 0.000 1.961 230 L HA -0.063 4.278 4.340 0.002 0.000 0.210 230 L C 2.892 179.544 176.870 -0.364 0.000 1.072 230 L CA 1.973 56.440 54.840 -0.622 0.000 0.749 230 L CB -0.262 41.459 42.059 -0.563 0.000 0.889 230 L HN 0.276 nan 8.230 nan 0.000 0.432 231 E N 0.710 120.765 120.200 -0.243 0.000 2.048 231 E HA -0.279 4.072 4.350 0.002 0.000 0.202 231 E C 1.863 178.386 176.600 -0.128 0.000 1.021 231 E CA 2.084 58.398 56.400 -0.143 0.000 0.825 231 E CB -0.527 29.119 29.700 -0.091 0.000 0.756 231 E HN 0.471 nan 8.360 nan 0.000 0.454 232 I N 0.368 120.855 120.570 -0.138 0.000 2.068 232 I HA -0.348 3.823 4.170 0.002 0.000 0.238 232 I C 2.554 178.605 176.117 -0.110 0.000 1.046 232 I CA 1.849 63.087 61.300 -0.104 0.000 1.306 232 I CB -0.447 37.502 38.000 -0.086 0.000 1.023 232 I HN 0.196 nan 8.210 nan 0.000 0.399 233 I N 0.252 120.711 120.570 -0.185 0.000 2.179 233 I HA -0.297 3.874 4.170 0.002 0.000 0.242 233 I C 2.542 178.611 176.117 -0.080 0.000 1.088 233 I CA 1.672 62.886 61.300 -0.142 0.000 1.357 233 I CB -0.424 37.442 38.000 -0.224 0.000 1.051 233 I HN 0.220 nan 8.210 nan 0.000 0.409 234 I N 1.122 121.628 120.570 -0.106 0.000 2.127 234 I HA -0.328 3.843 4.170 0.002 0.000 0.241 234 I C 2.894 179.041 176.117 0.051 0.000 1.075 234 I CA 1.626 62.912 61.300 -0.023 0.000 1.334 234 I CB -0.530 37.430 38.000 -0.068 0.000 1.040 234 I HN 0.193 nan 8.210 nan 0.000 0.405 235 A N 0.918 123.746 122.820 0.013 0.000 1.917 235 A HA -0.197 4.124 4.320 0.002 0.000 0.219 235 A C 2.433 180.030 177.584 0.022 0.000 1.182 235 A CA 2.114 54.165 52.037 0.024 0.000 0.633 235 A CB -1.590 17.410 19.000 0.001 0.000 0.819 235 A HN 0.512 nan 8.150 nan 0.000 0.448 236 G N -0.265 108.540 108.800 0.008 0.000 2.476 236 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 236 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 236 G C 1.564 176.481 174.900 0.029 0.000 1.164 236 G CA 1.143 46.250 45.100 0.013 0.000 0.768 236 G HN 0.453 nan 8.290 nan 0.000 0.560 237 L N -0.223 121.031 121.223 0.052 0.000 2.093 237 L HA 0.064 4.405 4.340 0.002 0.000 0.208 237 L C 2.909 179.807 176.870 0.046 0.000 1.085 237 L CA 0.318 55.202 54.840 0.073 0.000 0.755 237 L CB -0.322 41.826 42.059 0.148 0.000 0.904 237 L HN 0.181 nan 8.230 nan 0.000 0.435 238 L N -0.366 120.895 121.223 0.064 0.000 2.042 238 L HA -0.246 4.095 4.340 0.002 0.000 0.210 238 L C 2.848 179.705 176.870 -0.021 0.000 1.076 238 L CA 1.304 56.146 54.840 0.005 0.000 0.749 238 L CB -0.596 41.489 42.059 0.043 0.000 0.893 238 L HN 0.282 nan 8.230 nan 0.000 0.432 239 A N 0.043 122.862 122.820 -0.001 0.000 1.940 239 A HA -0.164 4.157 4.320 0.002 0.000 0.219 239 A C 2.345 179.925 177.584 -0.006 0.000 1.176 239 A CA 1.705 53.740 52.037 -0.004 0.000 0.631 239 A CB -1.175 17.827 19.000 0.003 0.000 0.814 239 A HN 0.480 nan 8.150 nan 0.000 0.446 240 G N -0.594 108.202 108.800 -0.006 0.000 2.450 240 G HA2 -0.003 3.959 3.960 0.002 0.000 0.220 240 G HA3 -0.003 3.959 3.960 0.002 0.000 0.220 240 G C 1.675 176.564 174.900 -0.018 0.000 1.130 240 G CA 1.395 46.492 45.100 -0.005 0.000 0.760 240 G HN 0.788 nan 8.290 nan 0.000 0.557 241 A N 0.119 122.905 122.820 -0.058 0.000 1.898 241 A HA 0.396 4.718 4.320 0.002 0.000 0.216 241 A C 2.210 179.772 177.584 -0.037 0.000 1.181 241 A CA 1.805 53.796 52.037 -0.077 0.000 0.620 241 A CB -0.989 17.915 19.000 -0.159 0.000 0.819 241 A HN 1.760 nan 8.150 nan 0.000 0.442 242 G N -1.739 107.041 108.800 -0.034 0.000 2.550 242 G HA2 0.045 4.007 3.960 0.002 0.000 0.277 242 G HA3 0.045 4.007 3.960 0.002 0.000 0.277 242 G C 0.402 175.284 174.900 -0.030 0.000 1.190 242 G CA 1.181 46.268 45.100 -0.021 0.000 0.971 242 G HN 1.513 nan 8.290 nan 0.000 0.559 243 E N 0.000 120.188 120.200 -0.020 0.000 2.725 243 E HA 0.000 4.351 4.350 0.002 0.000 0.291 243 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 243 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440