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_F 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 -0.004 0.000 1.274 29 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 29 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 30 P HA 0.173 nan 4.420 nan 0.000 0.253 30 P C -0.206 177.088 177.300 -0.011 0.000 1.159 30 P CA 0.353 63.453 63.100 0.001 0.000 0.779 30 P CB 0.125 31.828 31.700 0.005 0.000 0.745 31 L N 4.112 125.324 121.223 -0.018 0.000 2.380 31 L HA 0.335 4.675 4.340 0.001 0.000 0.273 31 L C 0.306 177.117 176.870 -0.099 0.000 1.138 31 L CA 1.015 55.819 54.840 -0.060 0.000 0.832 31 L CB 0.630 42.650 42.059 -0.065 0.000 1.124 31 L HN 0.471 nan 8.230 nan 0.000 0.454 32 T N 1.818 116.277 114.554 -0.158 0.000 2.868 32 T HA 0.224 4.574 4.350 0.001 0.000 0.306 32 T C 0.410 174.954 174.700 -0.260 0.000 1.224 32 T CA -0.214 61.770 62.100 -0.192 0.000 1.012 32 T CB 1.641 70.485 68.868 -0.041 0.000 1.221 32 T HN 0.617 nan 8.240 nan 0.000 0.499 33 Q N 1.001 120.669 119.800 -0.221 0.000 2.112 33 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 33 Q C 0.836 176.795 176.000 -0.068 0.000 0.987 33 Q CA 2.430 58.160 55.803 -0.122 0.000 0.858 33 Q CB -0.559 28.206 28.738 0.045 0.000 0.905 33 Q HN 0.604 nan 8.270 nan 0.000 0.420 34 D N 0.091 120.466 120.400 -0.042 0.000 2.149 34 D HA -0.154 4.487 4.640 0.001 0.000 0.198 34 D C 1.893 178.168 176.300 -0.042 0.000 0.990 34 D CA 1.348 55.328 54.000 -0.034 0.000 0.839 34 D CB -0.109 40.677 40.800 -0.022 0.000 0.948 34 D HN 0.157 nan 8.370 nan 0.000 0.460 35 R N 0.308 120.774 120.500 -0.057 0.000 2.115 35 R HA 0.083 4.423 4.340 0.001 0.000 0.226 35 R C 2.008 178.274 176.300 -0.056 0.000 1.100 35 R CA 0.688 56.756 56.100 -0.052 0.000 0.980 35 R CB -0.525 29.742 30.300 -0.055 0.000 0.875 35 R HN 0.222 nan 8.270 nan 0.000 0.445 36 I N -0.081 120.440 120.570 -0.082 0.000 2.142 36 I HA -0.261 3.909 4.170 0.001 0.000 0.240 36 I C 2.082 178.177 176.117 -0.037 0.000 1.078 36 I CA 1.622 62.881 61.300 -0.069 0.000 1.343 36 I CB -0.373 37.566 38.000 -0.101 0.000 1.046 36 I HN 0.112 nan 8.210 nan 0.000 0.405 37 V N -1.578 118.316 119.914 -0.034 0.000 2.970 37 V HA -0.073 4.048 4.120 0.001 0.000 0.260 37 V C 2.084 178.167 176.094 -0.018 0.000 1.100 37 V CA 1.085 63.373 62.300 -0.020 0.000 1.122 37 V CB -0.274 31.539 31.823 -0.018 0.000 0.721 37 V HN 0.226 nan 8.190 nan 0.000 0.483 38 V N 1.479 121.381 119.914 -0.021 0.000 2.548 38 V HA -0.149 3.972 4.120 0.001 0.000 0.249 38 V C 2.683 178.773 176.094 -0.005 0.000 1.055 38 V CA 2.491 64.783 62.300 -0.013 0.000 1.065 38 V CB -0.741 31.073 31.823 -0.014 0.000 0.681 38 V HN 0.706 nan 8.190 nan 0.000 0.462 39 T N 0.251 114.799 114.554 -0.009 0.000 2.851 39 T HA 0.011 4.361 4.350 0.001 0.000 0.262 39 T C 2.091 176.793 174.700 0.003 0.000 1.043 39 T CA 1.207 63.305 62.100 -0.003 0.000 1.140 39 T CB -0.298 68.566 68.868 -0.007 0.000 0.872 39 T HN 0.507 nan 8.240 nan 0.000 0.446 40 A N 1.179 124.000 122.820 0.001 0.000 1.972 40 A HA 0.066 4.387 4.320 0.001 0.000 0.219 40 A C 2.226 179.817 177.584 0.012 0.000 1.169 40 A CA 1.104 53.146 52.037 0.008 0.000 0.635 40 A CB -0.729 18.276 19.000 0.009 0.000 0.810 40 A HN 0.449 nan 8.150 nan 0.000 0.446 41 L N -0.773 120.456 121.223 0.009 0.000 2.240 41 L HA 0.120 4.460 4.340 0.001 0.000 0.211 41 L C 2.326 179.218 176.870 0.037 0.000 1.106 41 L CA 1.323 56.173 54.840 0.016 0.000 0.793 41 L CB -0.350 41.705 42.059 -0.007 0.000 0.927 41 L HN 0.323 nan 8.230 nan 0.000 0.446 42 G N 0.473 109.289 108.800 0.027 0.000 2.443 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 42 G C 1.415 176.331 174.900 0.026 0.000 1.131 42 G CA 1.089 46.206 45.100 0.029 0.000 0.775 42 G HN 0.611 nan 8.290 nan 0.000 0.547 43 I N -2.171 118.412 120.570 0.022 0.000 3.228 43 I HA 0.330 4.501 4.170 0.001 0.000 0.279 43 I C 2.219 178.350 176.117 0.023 0.000 1.221 43 I CA 0.385 61.696 61.300 0.018 0.000 1.458 43 I CB -0.130 37.877 38.000 0.012 0.000 1.105 43 I HN 0.042 nan 8.210 nan 0.000 0.445 44 L N 0.790 122.031 121.223 0.031 0.000 2.056 44 L HA -0.123 4.218 4.340 0.001 0.000 0.207 44 L C 2.176 179.076 176.870 0.050 0.000 1.078 44 L CA 1.632 56.495 54.840 0.038 0.000 0.749 44 L CB -0.460 41.624 42.059 0.042 0.000 0.901 44 L HN 0.294 nan 8.230 nan 0.000 0.433 45 D N -0.346 120.093 120.400 0.066 0.000 2.117 45 D HA -0.158 4.483 4.640 0.001 0.000 0.198 45 D C 1.956 178.276 176.300 0.034 0.000 0.982 45 D CA 1.523 55.563 54.000 0.067 0.000 0.828 45 D CB 0.210 41.061 40.800 0.085 0.000 0.967 45 D HN 0.448 nan 8.370 nan 0.000 0.464 46 A N 0.141 122.977 122.820 0.026 0.000 2.123 46 A HA -0.045 4.276 4.320 0.001 0.000 0.214 46 A C 1.851 179.441 177.584 0.010 0.000 1.152 46 A CA 0.921 52.967 52.037 0.014 0.000 0.728 46 A CB 0.213 19.220 19.000 0.012 0.000 0.814 46 A HN 0.147 nan 8.150 nan 0.000 0.464 47 E N -2.470 117.737 120.200 0.012 0.000 2.502 47 E HA 0.393 4.744 4.350 0.001 0.000 0.206 47 E C 0.353 176.957 176.600 0.007 0.000 0.821 47 E CA 0.594 56.998 56.400 0.007 0.000 1.354 47 E CB 1.160 30.863 29.700 0.006 0.000 1.336 47 E HN 0.648 nan 8.360 nan 0.000 0.675 48 G N 1.198 110.006 108.800 0.012 0.000 2.653 48 G HA2 -0.087 3.874 3.960 0.001 0.000 0.656 48 G HA3 -0.087 3.874 3.960 0.001 0.000 0.656 48 G C 0.064 174.971 174.900 0.011 0.000 1.419 48 G CA -0.233 44.874 45.100 0.011 0.000 0.862 48 G HN 0.207 nan 8.290 nan 0.000 0.639 49 L N 0.911 122.142 121.223 0.014 0.000 2.011 49 L HA -0.134 4.206 4.340 0.001 0.000 0.225 49 L C 2.023 178.895 176.870 0.003 0.000 1.084 49 L CA 3.279 58.125 54.840 0.010 0.000 0.791 49 L CB -0.534 41.530 42.059 0.008 0.000 0.898 49 L HN 0.698 nan 8.230 nan 0.000 0.440 50 D N -0.546 119.853 120.400 -0.002 0.000 2.271 50 D HA -0.136 4.504 4.640 0.001 0.000 0.207 50 D C 1.834 178.131 176.300 -0.005 0.000 0.983 50 D CA 1.386 55.382 54.000 -0.006 0.000 0.878 50 D CB 0.084 40.878 40.800 -0.011 0.000 0.920 50 D HN 0.635 nan 8.370 nan 0.000 0.479 51 A N 0.032 122.850 122.820 -0.003 0.000 2.275 51 A HA 0.055 4.376 4.320 0.001 0.000 0.212 51 A C 1.056 178.640 177.584 -0.000 0.000 1.201 51 A CA -0.278 51.758 52.037 -0.003 0.000 0.843 51 A CB 0.032 19.031 19.000 -0.002 0.000 0.873 51 A HN 0.150 nan 8.150 nan 0.000 0.492 52 L N 2.543 123.767 121.223 0.003 0.000 2.415 52 L HA 0.274 4.614 4.340 0.001 0.000 0.269 52 L C 0.532 177.404 176.870 0.004 0.000 1.244 52 L CA -0.167 54.676 54.840 0.006 0.000 1.113 52 L CB -0.747 41.318 42.059 0.011 0.000 1.352 52 L HN 0.285 nan 8.230 nan 0.000 0.433 53 S N 3.451 119.151 115.700 -0.000 0.000 2.632 53 S HA 0.311 4.782 4.470 0.001 0.000 0.271 53 S C 1.328 175.927 174.600 -0.001 0.000 1.260 53 S CA -0.851 57.346 58.200 -0.005 0.000 1.010 53 S CB 1.136 64.329 63.200 -0.013 0.000 0.965 53 S HN 0.536 nan 8.310 nan 0.000 0.534 54 M N 1.142 120.739 119.600 -0.006 0.000 2.086 54 M HA -0.081 4.399 4.480 0.001 0.000 0.261 54 M C 2.269 178.564 176.300 -0.008 0.000 1.067 54 M CA 1.469 56.770 55.300 0.001 0.000 1.116 54 M CB -1.429 31.162 32.600 -0.016 0.000 1.348 54 M HN 0.714 nan 8.290 nan 0.000 0.407 55 R N 0.136 120.618 120.500 -0.029 0.000 2.179 55 R HA -0.234 4.107 4.340 0.001 0.000 0.238 55 R C 2.139 178.435 176.300 -0.007 0.000 1.119 55 R CA 2.138 58.223 56.100 -0.025 0.000 0.915 55 R CB -1.490 28.792 30.300 -0.029 0.000 0.870 55 R HN 0.323 nan 8.270 nan 0.000 0.432 56 R N 0.910 121.408 120.500 -0.005 0.000 2.143 56 R HA -0.198 4.142 4.340 0.001 0.000 0.239 56 R C 2.420 178.723 176.300 0.006 0.000 1.126 56 R CA 1.995 58.096 56.100 0.000 0.000 0.927 56 R CB -1.009 29.291 30.300 0.000 0.000 0.860 56 R HN 0.236 nan 8.270 nan 0.000 0.433 57 L N 0.409 121.637 121.223 0.010 0.000 2.021 57 L HA -0.200 4.141 4.340 0.001 0.000 0.215 57 L C 2.235 179.115 176.870 0.017 0.000 1.074 57 L CA 2.500 57.348 54.840 0.014 0.000 0.760 57 L CB -1.189 40.882 42.059 0.020 0.000 0.889 57 L HN 0.402 nan 8.230 nan 0.000 0.433 58 A N -1.046 121.789 122.820 0.025 0.000 1.883 58 A HA -0.324 3.996 4.320 0.001 0.000 0.217 58 A C 2.298 179.895 177.584 0.022 0.000 1.186 58 A CA 1.986 54.043 52.037 0.033 0.000 0.624 58 A CB -0.860 18.168 19.000 0.045 0.000 0.822 58 A HN 0.727 nan 8.150 nan 0.000 0.444 59 Q N -0.463 119.346 119.800 0.015 0.000 2.045 59 Q HA -0.326 4.015 4.340 0.001 0.000 0.206 59 Q C 1.974 177.979 176.000 0.008 0.000 0.991 59 Q CA 2.401 58.209 55.803 0.010 0.000 0.851 59 Q CB -0.298 28.443 28.738 0.006 0.000 0.911 59 Q HN 0.648 nan 8.270 nan 0.000 0.418 60 E N 0.275 120.479 120.200 0.007 0.000 2.070 60 E HA -0.165 4.186 4.350 0.001 0.000 0.197 60 E C 1.812 178.414 176.600 0.002 0.000 1.004 60 E CA 1.609 58.012 56.400 0.004 0.000 0.805 60 E CB -0.152 29.550 29.700 0.003 0.000 0.744 60 E HN 0.475 nan 8.360 nan 0.000 0.451 61 L N 0.183 121.408 121.223 0.003 0.000 2.612 61 L HA 0.125 4.466 4.340 0.001 0.000 0.230 61 L C 0.140 177.012 176.870 0.003 0.000 1.140 61 L CA 0.134 54.973 54.840 -0.001 0.000 0.896 61 L CB -0.179 41.875 42.059 -0.007 0.000 1.065 61 L HN 0.039 nan 8.230 nan 0.000 0.447 62 K N 0.370 120.774 120.400 0.007 0.000 3.148 62 K HA -0.168 4.153 4.320 0.001 0.000 0.267 62 K C -0.174 176.435 176.600 0.015 0.000 0.996 62 K CA 0.503 56.796 56.287 0.010 0.000 0.737 62 K CB -1.776 30.728 32.500 0.007 0.000 1.308 62 K HN 0.247 nan 8.250 nan 0.000 0.470 63 T N -0.777 113.790 114.554 0.022 0.000 2.956 63 T HA 0.461 4.812 4.350 0.001 0.000 0.312 63 T C 0.316 175.046 174.700 0.049 0.000 1.151 63 T CA -0.148 61.971 62.100 0.031 0.000 1.024 63 T CB 1.743 70.626 68.868 0.025 0.000 1.140 63 T HN 0.359 nan 8.240 nan 0.000 0.473 64 G N 0.151 108.985 108.800 0.057 0.000 2.684 64 G HA2 0.137 4.097 3.960 0.001 0.000 0.255 64 G HA3 0.137 4.097 3.960 0.001 0.000 0.255 64 G C 0.786 175.767 174.900 0.136 0.000 1.219 64 G CA -0.069 45.081 45.100 0.083 0.000 0.901 64 G HN 0.981 nan 8.290 nan 0.000 0.548 65 H N 0.301 119.394 119.070 0.038 0.000 2.423 65 H HA -0.096 4.460 4.556 0.001 0.000 0.297 65 H C 2.557 177.942 175.328 0.094 0.000 1.075 65 H CA 1.098 57.180 56.048 0.055 0.000 1.342 65 H CB 0.086 29.857 29.762 0.015 0.000 1.395 65 H HN 0.504 nan 8.280 nan 0.000 0.530 66 A N 0.708 123.532 122.820 0.006 0.000 1.859 66 A HA -0.258 4.063 4.320 0.001 0.000 0.218 66 A C 2.645 180.252 177.584 0.038 0.000 1.242 66 A CA 2.479 54.500 52.037 -0.027 0.000 0.661 66 A CB -1.271 17.735 19.000 0.009 0.000 0.842 66 A HN 0.496 nan 8.150 nan 0.000 0.455 67 S N -1.074 114.669 115.700 0.071 0.000 2.447 67 S HA -0.035 4.435 4.470 0.001 0.000 0.233 67 S C 1.772 176.460 174.600 0.146 0.000 1.006 67 S CA 1.218 59.483 58.200 0.107 0.000 0.957 67 S CB -0.301 62.948 63.200 0.082 0.000 0.773 67 S HN 0.449 nan 8.310 nan 0.000 0.507 68 L N -0.240 121.062 121.223 0.133 0.000 2.127 68 L HA 0.129 4.469 4.340 0.001 0.000 0.203 68 L C 1.968 178.951 176.870 0.187 0.000 1.080 68 L CA 1.310 56.235 54.840 0.141 0.000 0.768 68 L CB -0.396 41.758 42.059 0.159 0.000 0.924 68 L HN 0.303 nan 8.230 nan 0.000 0.444 69 Y N -0.002 120.329 120.300 0.052 0.000 2.509 69 Y HA -0.064 4.487 4.550 0.001 0.000 0.293 69 Y C 2.202 178.110 175.900 0.013 0.000 1.133 69 Y CA 0.756 58.862 58.100 0.010 0.000 1.283 69 Y CB -0.267 38.070 38.460 -0.204 0.000 1.001 69 Y HN 0.270 nan 8.280 nan 0.000 0.555 70 A N -0.025 122.833 122.820 0.063 0.000 1.877 70 A HA -0.113 4.207 4.320 0.001 0.000 0.216 70 A C 1.039 178.555 177.584 -0.113 0.000 1.186 70 A CA 1.414 53.437 52.037 -0.024 0.000 0.620 70 A CB -0.855 18.163 19.000 0.031 0.000 0.822 70 A HN 0.600 nan 8.150 nan 0.000 0.443 71 H N -2.820 116.194 119.070 -0.094 0.000 2.530 71 H HA 0.385 4.941 4.556 0.001 0.000 0.342 71 H C 1.408 176.660 175.328 -0.127 0.000 1.312 71 H CA -0.354 55.637 56.048 -0.096 0.000 1.376 71 H CB 0.983 30.714 29.762 -0.051 0.000 1.692 71 H HN 0.652 nan 8.280 nan 0.000 0.622 72 V N -2.311 117.626 119.914 0.039 0.000 0.913 72 V HA -0.391 3.729 4.120 0.001 0.000 0.043 72 V C 0.989 177.029 176.094 -0.089 0.000 2.373 72 V CA 2.633 64.926 62.300 -0.012 0.000 3.346 72 V CB -2.078 29.757 31.823 0.021 0.000 1.319 72 V HN 1.657 nan 8.190 nan 0.000 1.043 73 G N 1.624 110.266 108.800 -0.263 0.000 2.557 73 G HA2 -0.299 3.662 3.960 0.001 0.000 0.292 73 G HA3 -0.299 3.662 3.960 0.001 0.000 0.292 73 G C -0.100 174.761 174.900 -0.064 0.000 1.162 73 G CA 1.238 46.030 45.100 -0.515 0.000 0.964 73 G HN 2.535 nan 8.290 nan 0.000 0.541 74 N N -0.575 118.205 118.700 0.133 0.000 2.518 74 N HA 0.593 5.334 4.740 0.001 0.000 0.284 74 N C 1.132 176.720 175.510 0.129 0.000 1.230 74 N CA 0.236 53.436 53.050 0.251 0.000 0.941 74 N CB 1.028 39.675 38.487 0.266 0.000 1.219 74 N HN 0.823 nan 8.380 nan 0.000 0.560 75 R N -0.292 120.273 120.500 0.109 0.000 2.153 75 R HA -0.280 4.060 4.340 0.001 0.000 0.252 75 R C 0.184 176.513 176.300 0.048 0.000 1.158 75 R CA 2.468 58.606 56.100 0.063 0.000 0.975 75 R CB -0.457 29.868 30.300 0.042 0.000 0.871 75 R HN 0.751 nan 8.270 nan 0.000 0.450 76 D N -0.632 119.798 120.400 0.050 0.000 2.120 76 D HA -0.081 4.560 4.640 0.001 0.000 0.202 76 D C 1.599 177.919 176.300 0.034 0.000 0.972 76 D CA 1.342 55.363 54.000 0.035 0.000 0.837 76 D CB 0.107 40.926 40.800 0.030 0.000 0.989 76 D HN 0.405 nan 8.370 nan 0.000 0.469 77 E N 0.125 120.348 120.200 0.039 0.000 2.268 77 E HA -0.126 4.225 4.350 0.001 0.000 0.195 77 E C 1.899 178.514 176.600 0.026 0.000 0.995 77 E CA 0.266 56.682 56.400 0.027 0.000 0.836 77 E CB -0.007 29.700 29.700 0.013 0.000 0.763 77 E HN 0.247 nan 8.360 nan 0.000 0.491 78 L N 0.537 121.780 121.223 0.032 0.000 2.109 78 L HA -0.096 4.245 4.340 0.001 0.000 0.207 78 L C 1.895 178.787 176.870 0.036 0.000 1.086 78 L CA 1.344 56.203 54.840 0.031 0.000 0.760 78 L CB -0.114 41.968 42.059 0.038 0.000 0.910 78 L HN 0.051 nan 8.230 nan 0.000 0.437 79 L N -0.284 120.962 121.223 0.038 0.000 2.017 79 L HA -0.200 4.140 4.340 0.001 0.000 0.208 79 L C 2.358 179.275 176.870 0.079 0.000 1.073 79 L CA 1.409 56.276 54.840 0.045 0.000 0.745 79 L CB -1.085 40.987 42.059 0.023 0.000 0.894 79 L HN 0.268 nan 8.230 nan 0.000 0.432 80 D N 0.444 120.887 120.400 0.073 0.000 2.154 80 D HA -0.233 4.407 4.640 0.001 0.000 0.190 80 D C 2.284 178.650 176.300 0.111 0.000 1.003 80 D CA 1.649 55.714 54.000 0.108 0.000 0.849 80 D CB -0.422 40.421 40.800 0.072 0.000 0.942 80 D HN 0.294 nan 8.370 nan 0.000 0.446 81 L N 0.348 121.607 121.223 0.060 0.000 2.083 81 L HA -0.146 4.194 4.340 0.001 0.000 0.209 81 L C 2.666 179.550 176.870 0.023 0.000 1.083 81 L CA 0.552 55.410 54.840 0.030 0.000 0.752 81 L CB -0.571 41.497 42.059 0.015 0.000 0.899 81 L HN -0.070 nan 8.230 nan 0.000 0.433 82 V N -0.357 119.582 119.914 0.042 0.000 2.255 82 V HA -0.315 3.805 4.120 0.001 0.000 0.247 82 V C 2.331 178.454 176.094 0.048 0.000 1.051 82 V CA 2.028 64.345 62.300 0.028 0.000 1.018 82 V CB -0.700 31.146 31.823 0.039 0.000 0.641 82 V HN 0.311 nan 8.190 nan 0.000 0.445 83 F N 1.522 121.438 119.950 -0.057 0.000 2.134 83 F HA -0.198 4.329 4.527 0.001 0.000 0.299 83 F C 2.106 177.859 175.800 -0.078 0.000 1.097 83 F CA 2.127 60.087 58.000 -0.066 0.000 1.264 83 F CB -0.532 38.453 39.000 -0.025 0.000 1.001 83 F HN 0.277 nan 8.300 nan 0.000 0.479 84 D N -0.456 119.895 120.400 -0.080 0.000 2.269 84 D HA -0.139 4.502 4.640 0.001 0.000 0.208 84 D C 2.196 178.390 176.300 -0.177 0.000 0.963 84 D CA 0.770 54.662 54.000 -0.179 0.000 0.864 84 D CB -0.149 40.612 40.800 -0.064 0.000 0.936 84 D HN 0.365 nan 8.370 nan 0.000 0.505 85 I N -0.346 120.144 120.570 -0.133 0.000 2.286 85 I HA -0.166 4.005 4.170 0.001 0.000 0.245 85 I C 2.052 178.068 176.117 -0.168 0.000 1.104 85 I CA 0.685 61.912 61.300 -0.121 0.000 1.397 85 I CB 0.093 38.044 38.000 -0.082 0.000 1.072 85 I HN 0.039 nan 8.210 nan 0.000 0.417 86 V N -1.681 118.096 119.914 -0.229 0.000 2.548 86 V HA -0.151 3.969 4.120 0.001 0.000 0.249 86 V C 2.227 178.145 176.094 -0.293 0.000 1.055 86 V CA 1.141 63.274 62.300 -0.278 0.000 1.065 86 V CB -1.208 30.382 31.823 -0.388 0.000 0.681 86 V HN 0.332 nan 8.190 nan 0.000 0.462 87 L N 2.044 123.031 121.223 -0.392 0.000 2.556 87 L HA -0.160 4.181 4.340 0.001 0.000 0.230 87 L C 2.761 179.495 176.870 -0.227 0.000 1.163 87 L CA 1.820 56.432 54.840 -0.380 0.000 0.819 87 L CB -0.893 40.889 42.059 -0.461 0.000 0.939 87 L HN 0.714 nan 8.230 nan 0.000 0.452 88 T N -4.364 110.083 114.554 -0.178 0.000 3.007 88 T HA -0.175 4.175 4.350 0.001 0.000 0.270 88 T C 1.388 176.032 174.700 -0.093 0.000 1.107 88 T CA 0.874 62.904 62.100 -0.116 0.000 1.118 88 T CB -0.173 68.641 68.868 -0.090 0.000 0.889 88 T HN 0.428 nan 8.240 nan 0.000 0.506 89 E N 0.782 120.920 120.200 -0.103 0.000 2.502 89 E HA 0.126 4.476 4.350 0.001 0.000 0.194 89 E C -0.117 176.442 176.600 -0.069 0.000 1.062 89 E CA -0.143 56.217 56.400 -0.067 0.000 0.867 89 E CB 0.209 29.884 29.700 -0.041 0.000 0.888 89 E HN 0.436 nan 8.360 nan 0.000 0.510 90 V N 1.839 121.697 119.914 -0.092 0.000 2.509 90 V HA 0.157 4.277 4.120 0.001 0.000 0.284 90 V C 0.084 176.146 176.094 -0.055 0.000 1.047 90 V CA -0.449 61.806 62.300 -0.075 0.000 0.952 90 V CB 1.401 33.167 31.823 -0.095 0.000 0.988 90 V HN 0.055 nan 8.190 nan 0.000 0.469 91 E N 3.129 123.306 120.200 -0.037 0.000 2.593 91 E HA 0.311 4.661 4.350 0.001 0.000 0.232 91 E C -1.240 175.344 176.600 -0.027 0.000 1.026 91 E CA -0.514 55.867 56.400 -0.030 0.000 0.772 91 E CB 1.892 31.578 29.700 -0.024 0.000 1.310 91 E HN 0.466 nan 8.360 nan 0.000 0.413 92 V N 4.588 124.484 119.914 -0.029 0.000 2.446 92 V HA 0.122 4.242 4.120 0.001 0.000 0.276 92 V C -1.438 174.642 176.094 -0.024 0.000 1.030 92 V CA -0.933 61.350 62.300 -0.029 0.000 1.033 92 V CB -0.238 31.569 31.823 -0.026 0.000 0.993 92 V HN 0.497 nan 8.190 nan 0.000 0.477 93 P HA 0.363 nan 4.420 nan 0.000 0.280 93 P C -0.660 176.633 177.300 -0.011 0.000 1.272 93 P CA -0.758 62.331 63.100 -0.019 0.000 0.819 93 P CB 1.067 32.753 31.700 -0.023 0.000 1.122 94 E N 1.364 121.562 120.200 -0.003 0.000 2.316 94 E HA 0.246 4.597 4.350 0.001 0.000 0.275 94 E C -2.127 174.482 176.600 0.015 0.000 1.029 94 E CA -2.099 54.306 56.400 0.007 0.000 0.871 94 E CB -0.405 29.300 29.700 0.008 0.000 1.022 94 E HN 0.242 nan 8.360 nan 0.000 0.418 95 P HA 0.038 nan 4.420 nan 0.000 0.264 95 P C -1.170 176.162 177.300 0.054 0.000 1.193 95 P CA 0.356 63.488 63.100 0.054 0.000 0.763 95 P CB 0.559 32.309 31.700 0.083 0.000 0.810 96 E N 3.799 124.035 120.200 0.061 0.000 2.234 96 E HA 0.326 4.676 4.350 0.001 0.000 0.266 96 E C -2.316 174.323 176.600 0.066 0.000 0.877 96 E CA -2.478 53.953 56.400 0.051 0.000 0.758 96 E CB 0.796 30.517 29.700 0.034 0.000 1.170 96 E HN 0.304 nan 8.360 nan 0.000 0.415 97 P HA -0.180 nan 4.420 nan 0.000 0.258 97 P C 0.803 178.136 177.300 0.056 0.000 1.136 97 P CA 1.651 64.781 63.100 0.049 0.000 0.761 97 P CB 0.173 31.892 31.700 0.032 0.000 0.724 98 G N 3.851 112.691 108.800 0.066 0.000 2.377 98 G HA2 -0.379 3.581 3.960 0.001 0.000 0.250 98 G HA3 -0.379 3.581 3.960 0.001 0.000 0.250 98 G C 1.024 175.982 174.900 0.098 0.000 1.039 98 G CA 0.342 45.483 45.100 0.068 0.000 0.625 98 G HN 0.565 nan 8.290 nan 0.000 0.526 99 R N -0.845 119.717 120.500 0.104 0.000 2.359 99 R HA 0.270 4.610 4.340 0.001 0.000 0.231 99 R C 1.793 178.164 176.300 0.118 0.000 0.913 99 R CA 0.248 56.401 56.100 0.089 0.000 1.075 99 R CB -0.183 30.145 30.300 0.045 0.000 1.087 99 R HN 0.505 nan 8.270 nan 0.000 0.515 100 W N 2.180 123.476 121.300 -0.007 0.000 2.287 100 W HA -0.435 4.226 4.660 0.001 0.000 0.341 100 W C 2.208 178.719 176.519 -0.014 0.000 1.361 100 W CA 2.903 60.242 57.345 -0.010 0.000 1.241 100 W CB -0.636 28.817 29.460 -0.012 0.000 1.120 100 W HN 0.171 nan 8.180 nan 0.000 0.468 101 A N -0.430 122.511 122.820 0.201 0.000 1.948 101 A HA -0.296 4.024 4.320 0.001 0.000 0.220 101 A C 1.945 179.418 177.584 -0.185 0.000 1.177 101 A CA 2.235 54.222 52.037 -0.082 0.000 0.636 101 A CB -1.008 18.087 19.000 0.158 0.000 0.815 101 A HN 0.455 nan 8.150 nan 0.000 0.449 102 E N -0.081 120.069 120.200 -0.083 0.000 2.031 102 E HA -0.201 4.149 4.350 0.001 0.000 0.193 102 E C 2.212 178.737 176.600 -0.125 0.000 0.994 102 E CA 1.568 57.921 56.400 -0.079 0.000 0.800 102 E CB -0.480 29.204 29.700 -0.027 0.000 0.752 102 E HN 0.764 nan 8.360 nan 0.000 0.447 103 Q N -0.143 119.570 119.800 -0.146 0.000 2.112 103 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 103 Q C 2.299 178.170 176.000 -0.215 0.000 0.987 103 Q CA 1.723 57.434 55.803 -0.155 0.000 0.858 103 Q CB -0.082 28.573 28.738 -0.137 0.000 0.905 103 Q HN 0.137 nan 8.270 nan 0.000 0.420 104 V N 1.606 121.298 119.914 -0.369 0.000 2.252 104 V HA -0.341 3.779 4.120 0.001 0.000 0.249 104 V C 2.127 178.098 176.094 -0.205 0.000 1.056 104 V CA 2.075 64.157 62.300 -0.363 0.000 1.022 104 V CB -0.645 30.824 31.823 -0.589 0.000 0.641 104 V HN 0.368 nan 8.190 nan 0.000 0.445 105 K N 0.170 120.460 120.400 -0.183 0.000 2.044 105 K HA -0.256 4.065 4.320 0.001 0.000 0.210 105 K C 2.053 178.638 176.600 -0.025 0.000 1.049 105 K CA 2.014 58.238 56.287 -0.106 0.000 0.927 105 K CB -0.451 31.989 32.500 -0.099 0.000 0.713 105 K HN 0.643 nan 8.250 nan 0.000 0.443 106 E N 1.184 121.363 120.200 -0.035 0.000 2.070 106 E HA -0.246 4.104 4.350 0.001 0.000 0.197 106 E C 2.134 178.740 176.600 0.010 0.000 1.004 106 E CA 1.629 58.028 56.400 -0.003 0.000 0.805 106 E CB -0.374 29.313 29.700 -0.021 0.000 0.744 106 E HN 0.349 nan 8.360 nan 0.000 0.451 107 M N 0.948 120.536 119.600 -0.019 0.000 2.080 107 M HA -0.194 4.286 4.480 0.001 0.000 0.260 107 M C 2.205 178.532 176.300 0.046 0.000 1.068 107 M CA 1.759 57.055 55.300 -0.007 0.000 1.109 107 M CB -0.286 32.288 32.600 -0.042 0.000 1.342 107 M HN 0.187 nan 8.290 nan 0.000 0.405 108 C N 0.598 119.935 119.300 0.063 0.000 2.425 108 C HA -0.085 4.376 4.460 0.001 0.000 0.277 108 C C 2.707 177.896 174.990 0.331 0.000 1.280 108 C CA 1.116 60.241 59.018 0.178 0.000 1.744 108 C CB -1.290 26.518 27.740 0.113 0.000 1.989 108 C HN 0.608 nan 8.230 nan 0.000 0.491 109 R N 0.107 120.775 120.500 0.280 0.000 2.090 109 R HA -0.101 4.239 4.340 0.001 0.000 0.228 109 R C 2.495 178.873 176.300 0.130 0.000 1.110 109 R CA 1.469 57.738 56.100 0.282 0.000 0.973 109 R CB -0.533 29.902 30.300 0.224 0.000 0.869 109 R HN 0.444 nan 8.270 nan 0.000 0.440 110 S N 0.932 116.683 115.700 0.086 0.000 2.382 110 S HA -0.082 4.388 4.470 0.001 0.000 0.228 110 S C 1.855 176.466 174.600 0.019 0.000 1.027 110 S CA 0.869 59.090 58.200 0.034 0.000 0.991 110 S CB -0.108 63.099 63.200 0.011 0.000 0.823 110 S HN 0.254 nan 8.310 nan 0.000 0.469 111 L N 1.314 122.568 121.223 0.052 0.000 1.994 111 L HA -0.096 4.245 4.340 0.001 0.000 0.208 111 L C 2.854 179.769 176.870 0.075 0.000 1.071 111 L CA 1.767 56.626 54.840 0.032 0.000 0.745 111 L CB -0.429 41.710 42.059 0.133 0.000 0.892 111 L HN 0.313 nan 8.230 nan 0.000 0.431 112 R N -0.143 120.444 120.500 0.145 0.000 2.139 112 R HA -0.215 4.126 4.340 0.001 0.000 0.243 112 R C 2.305 178.627 176.300 0.037 0.000 1.145 112 R CA 1.613 57.761 56.100 0.080 0.000 0.976 112 R CB -0.132 30.029 30.300 -0.232 0.000 0.866 112 R HN 0.381 nan 8.270 nan 0.000 0.449 113 R N -0.197 120.308 120.500 0.008 0.000 2.115 113 R HA -0.060 4.280 4.340 0.001 0.000 0.226 113 R C 2.390 178.695 176.300 0.009 0.000 1.100 113 R CA 1.284 57.381 56.100 -0.005 0.000 0.980 113 R CB -0.267 30.025 30.300 -0.012 0.000 0.875 113 R HN 0.301 nan 8.270 nan 0.000 0.445 114 M N 0.200 119.789 119.600 -0.017 0.000 2.073 114 M HA -0.221 4.259 4.480 0.001 0.000 0.258 114 M C 1.520 177.854 176.300 0.056 0.000 1.070 114 M CA 1.937 57.218 55.300 -0.031 0.000 1.103 114 M CB -0.186 32.284 32.600 -0.216 0.000 1.321 114 M HN 0.119 nan 8.290 nan 0.000 0.405 115 F N 0.356 120.357 119.950 0.084 0.000 2.234 115 F HA -0.197 4.331 4.527 0.001 0.000 0.299 115 F C 2.152 177.974 175.800 0.036 0.000 1.087 115 F CA 0.753 58.798 58.000 0.076 0.000 1.340 115 F CB -0.192 38.823 39.000 0.025 0.000 1.031 115 F HN 0.162 nan 8.300 nan 0.000 0.500 116 L N -0.754 120.566 121.223 0.162 0.000 2.156 116 L HA -0.127 4.213 4.340 0.001 0.000 0.208 116 L C 2.469 179.335 176.870 -0.007 0.000 1.095 116 L CA 0.958 55.826 54.840 0.047 0.000 0.770 116 L CB -0.657 41.397 42.059 -0.008 0.000 0.914 116 L HN 0.086 nan 8.230 nan 0.000 0.439 117 A N -1.970 120.815 122.820 -0.058 0.000 2.218 117 A HA 0.046 4.367 4.320 0.001 0.000 0.209 117 A C 0.364 177.650 177.584 -0.497 0.000 1.168 117 A CA 0.189 52.070 52.037 -0.261 0.000 0.804 117 A CB -0.254 18.550 19.000 -0.326 0.000 0.834 117 A HN 0.355 nan 8.150 nan 0.000 0.482 118 H N 0.452 119.541 119.070 0.032 0.000 2.689 118 H HA 0.298 4.854 4.556 0.001 0.000 0.346 118 H C -0.299 175.066 175.328 0.061 0.000 1.037 118 H CA -0.853 55.219 56.048 0.040 0.000 1.234 118 H CB 1.058 30.844 29.762 0.040 0.000 1.572 118 H HN 0.506 nan 8.280 nan 0.000 0.524 119 R N 1.598 122.180 120.500 0.136 0.000 2.774 119 R HA 0.008 4.349 4.340 0.001 0.000 0.269 119 R C -0.472 175.887 176.300 0.099 0.000 1.068 119 R CA -0.237 55.917 56.100 0.090 0.000 1.180 119 R CB 0.440 30.768 30.300 0.047 0.000 1.077 119 R HN 0.562 nan 8.270 nan 0.000 0.513 120 D N -0.568 119.869 120.400 0.063 0.000 3.041 120 D HA -0.207 4.434 4.640 0.001 0.000 0.214 120 D C 1.034 177.376 176.300 0.071 0.000 1.153 120 D CA 1.369 55.394 54.000 0.043 0.000 0.972 120 D CB -0.411 40.405 40.800 0.027 0.000 1.126 120 D HN 0.523 nan 8.370 nan 0.000 0.400 121 L N 0.328 121.645 121.223 0.156 0.000 2.127 121 L HA -0.072 4.269 4.340 0.001 0.000 0.211 121 L C 2.448 179.474 176.870 0.260 0.000 1.089 121 L CA 2.473 57.454 54.840 0.235 0.000 0.757 121 L CB -0.625 41.637 42.059 0.337 0.000 0.899 121 L HN 0.178 nan 8.230 nan 0.000 0.434 122 A N -0.731 122.173 122.820 0.141 0.000 1.877 122 A HA -0.250 4.071 4.320 0.001 0.000 0.216 122 A C 2.481 179.983 177.584 -0.136 0.000 1.186 122 A CA 1.685 53.614 52.037 -0.179 0.000 0.620 122 A CB -0.570 18.175 19.000 -0.425 0.000 0.822 122 A HN 0.437 nan 8.150 nan 0.000 0.443 123 R N -0.352 120.095 120.500 -0.087 0.000 2.115 123 R HA -0.195 4.145 4.340 0.001 0.000 0.239 123 R C 1.957 178.200 176.300 -0.095 0.000 1.133 123 R CA 2.175 58.226 56.100 -0.083 0.000 0.935 123 R CB -0.612 29.657 30.300 -0.052 0.000 0.853 123 R HN 0.551 nan 8.270 nan 0.000 0.433 124 I N 0.483 121.001 120.570 -0.086 0.000 2.065 124 I HA -0.420 3.751 4.170 0.001 0.000 0.236 124 I C 2.550 178.516 176.117 -0.252 0.000 1.028 124 I CA 1.815 63.035 61.300 -0.134 0.000 1.299 124 I CB -0.605 37.329 38.000 -0.110 0.000 1.015 124 I HN 0.411 nan 8.210 nan 0.000 0.396 125 A N 0.452 123.051 122.820 -0.369 0.000 1.894 125 A HA -0.318 4.002 4.320 0.001 0.000 0.220 125 A C 2.173 179.589 177.584 -0.281 0.000 1.237 125 A CA 2.369 54.084 52.037 -0.538 0.000 0.660 125 A CB -1.274 17.575 19.000 -0.252 0.000 0.835 125 A HN 0.485 nan 8.150 nan 0.000 0.461 126 I N -0.643 119.820 120.570 -0.179 0.000 3.441 126 I HA -0.109 4.061 4.170 0.001 0.000 0.316 126 I C 0.317 176.379 176.117 -0.091 0.000 1.214 126 I CA 1.045 62.276 61.300 -0.115 0.000 1.226 126 I CB -0.285 37.650 38.000 -0.108 0.000 0.993 126 I HN 0.250 nan 8.210 nan 0.000 0.563 127 D N -0.534 119.800 120.400 -0.110 0.000 2.449 127 D HA 0.173 4.813 4.640 0.001 0.000 0.255 127 D C 0.095 176.358 176.300 -0.061 0.000 1.121 127 D CA 0.135 54.090 54.000 -0.075 0.000 0.830 127 D CB 0.619 41.376 40.800 -0.072 0.000 1.280 127 D HN 0.172 nan 8.370 nan 0.000 0.522 128 R N 0.570 121.016 120.500 -0.089 0.000 2.854 128 R HA 0.672 5.012 4.340 0.001 0.000 0.271 128 R C -0.276 176.027 176.300 0.005 0.000 0.996 128 R CA -0.903 55.169 56.100 -0.047 0.000 0.961 128 R CB 1.658 31.909 30.300 -0.081 0.000 1.182 128 R HN -0.215 nan 8.270 nan 0.000 0.479 129 V N -0.526 119.417 119.914 0.050 0.000 2.743 129 V HA 0.322 4.443 4.120 0.001 0.000 0.301 129 V C -2.014 174.171 176.094 0.152 0.000 1.057 129 V CA -2.121 60.231 62.300 0.086 0.000 1.006 129 V CB 0.895 32.754 31.823 0.061 0.000 1.024 129 V HN 0.647 nan 8.190 nan 0.000 0.473 130 P HA 0.213 nan 4.420 nan 0.000 0.226 130 P C 0.363 177.704 177.300 0.070 0.000 1.783 130 P CA -0.236 62.947 63.100 0.139 0.000 0.980 130 P CB -0.320 31.448 31.700 0.113 0.000 1.967 131 L N -2.246 119.016 121.223 0.066 0.000 2.599 131 L HA 0.359 4.700 4.340 0.001 0.000 0.230 131 L C 0.946 177.831 176.870 0.026 0.000 1.141 131 L CA 0.021 54.885 54.840 0.040 0.000 0.877 131 L CB -1.031 41.050 42.059 0.037 0.000 1.009 131 L HN -0.036 nan 8.230 nan 0.000 0.447 132 G N 0.415 109.230 108.800 0.025 0.000 2.527 132 G HA2 0.365 4.326 3.960 0.001 0.000 0.248 132 G HA3 0.365 4.326 3.960 0.001 0.000 0.248 132 G C -1.549 173.343 174.900 -0.013 0.000 1.231 132 G CA -0.665 44.438 45.100 0.004 0.000 0.838 132 G HN 0.088 nan 8.290 nan 0.000 0.570 133 P HA -0.250 nan 4.420 nan 0.000 0.216 133 P C 1.400 178.681 177.300 -0.032 0.000 1.167 133 P CA 1.574 64.661 63.100 -0.020 0.000 0.914 133 P CB 0.059 31.747 31.700 -0.021 0.000 0.793 134 N N -0.513 118.158 118.700 -0.049 0.000 2.036 134 N HA -0.191 4.550 4.740 0.001 0.000 0.199 134 N C 2.160 177.626 175.510 -0.073 0.000 1.036 134 N CA 1.736 54.744 53.050 -0.070 0.000 0.870 134 N CB -0.900 37.525 38.487 -0.104 0.000 1.055 134 N HN 0.166 nan 8.380 nan 0.000 0.436 135 G N 0.958 109.712 108.800 -0.077 0.000 2.513 135 G HA2 -0.304 3.656 3.960 0.001 0.000 0.219 135 G HA3 -0.304 3.656 3.960 0.001 0.000 0.219 135 G C 1.383 176.264 174.900 -0.032 0.000 1.160 135 G CA 0.921 45.983 45.100 -0.062 0.000 0.767 135 G HN 0.227 nan 8.290 nan 0.000 0.571 136 M N -0.012 119.577 119.600 -0.020 0.000 2.213 136 M HA -0.045 4.435 4.480 0.001 0.000 0.263 136 M C 2.717 179.010 176.300 -0.012 0.000 1.062 136 M CA 0.775 56.070 55.300 -0.009 0.000 1.105 136 M CB -0.341 32.257 32.600 -0.004 0.000 1.385 136 M HN 0.152 nan 8.290 nan 0.000 0.417 137 V N 0.081 119.983 119.914 -0.021 0.000 2.343 137 V HA -0.187 3.934 4.120 0.001 0.000 0.247 137 V C 2.548 178.631 176.094 -0.018 0.000 1.051 137 V CA 2.213 64.501 62.300 -0.019 0.000 1.036 137 V CB -1.372 30.435 31.823 -0.026 0.000 0.654 137 V HN 0.592 nan 8.190 nan 0.000 0.451 138 G N -1.335 107.449 108.800 -0.027 0.000 2.464 138 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 138 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 138 G C 1.572 176.465 174.900 -0.012 0.000 1.138 138 G CA 0.803 45.887 45.100 -0.026 0.000 0.793 138 G HN 0.424 nan 8.290 nan 0.000 0.539 139 M N 0.462 120.058 119.600 -0.007 0.000 2.065 139 M HA -0.056 4.424 4.480 0.001 0.000 0.259 139 M C 2.422 178.728 176.300 0.010 0.000 1.069 139 M CA 2.278 57.582 55.300 0.006 0.000 1.110 139 M CB -0.092 32.514 32.600 0.011 0.000 1.328 139 M HN 0.246 nan 8.290 nan 0.000 0.405 140 E N 0.289 120.494 120.200 0.008 0.000 2.070 140 E HA -0.246 4.105 4.350 0.001 0.000 0.197 140 E C 1.855 178.462 176.600 0.012 0.000 1.004 140 E CA 2.152 58.559 56.400 0.012 0.000 0.805 140 E CB -0.161 29.544 29.700 0.008 0.000 0.744 140 E HN 0.520 nan 8.360 nan 0.000 0.451 141 R N -0.520 119.982 120.500 0.004 0.000 2.070 141 R HA -0.092 4.249 4.340 0.001 0.000 0.233 141 R C 2.580 178.884 176.300 0.007 0.000 1.137 141 R CA 1.925 58.026 56.100 0.003 0.000 0.945 141 R CB -0.931 29.364 30.300 -0.007 0.000 0.845 141 R HN 0.255 nan 8.270 nan 0.000 0.430 142 T N 1.618 116.173 114.554 0.002 0.000 2.624 142 T HA -0.190 4.160 4.350 0.001 0.000 0.268 142 T C 1.914 176.628 174.700 0.024 0.000 1.041 142 T CA 1.538 63.640 62.100 0.003 0.000 1.159 142 T CB -0.112 68.758 68.868 0.003 0.000 0.863 142 T HN 0.138 nan 8.240 nan 0.000 0.434 143 M N 1.155 120.775 119.600 0.032 0.000 2.229 143 M HA -0.014 4.466 4.480 0.001 0.000 0.264 143 M C 2.270 178.607 176.300 0.062 0.000 1.063 143 M CA 1.029 56.358 55.300 0.049 0.000 1.114 143 M CB -1.140 31.485 32.600 0.042 0.000 1.387 143 M HN 0.243 nan 8.290 nan 0.000 0.420 144 N N 1.352 120.082 118.700 0.051 0.000 2.084 144 N HA -0.161 4.580 4.740 0.001 0.000 0.190 144 N C 1.629 177.191 175.510 0.087 0.000 1.030 144 N CA 1.237 54.322 53.050 0.057 0.000 0.849 144 N CB -0.291 38.220 38.487 0.040 0.000 1.012 144 N HN 0.254 nan 8.380 nan 0.000 0.423 145 L N 0.569 121.841 121.223 0.082 0.000 1.989 145 L HA -0.071 4.269 4.340 0.001 0.000 0.211 145 L C 2.107 179.139 176.870 0.270 0.000 1.071 145 L CA 1.566 56.476 54.840 0.117 0.000 0.749 145 L CB -0.781 41.288 42.059 0.016 0.000 0.890 145 L HN 0.252 nan 8.230 nan 0.000 0.431 146 L N -0.502 120.857 121.223 0.227 0.000 1.990 146 L HA -0.257 4.084 4.340 0.001 0.000 0.213 146 L C 2.808 179.877 176.870 0.331 0.000 1.072 146 L CA 1.822 56.883 54.840 0.368 0.000 0.755 146 L CB -0.664 41.514 42.059 0.199 0.000 0.889 146 L HN 0.294 nan 8.230 nan 0.000 0.432 147 R N -0.144 120.458 120.500 0.170 0.000 2.293 147 R HA -0.108 4.232 4.340 0.001 0.000 0.219 147 R C 2.403 178.740 176.300 0.060 0.000 1.091 147 R CA 1.210 57.362 56.100 0.085 0.000 1.004 147 R CB -0.246 30.093 30.300 0.064 0.000 0.865 147 R HN 0.457 nan 8.270 nan 0.000 0.469 148 S N -0.749 115.027 115.700 0.128 0.000 2.515 148 S HA -0.024 4.447 4.470 0.001 0.000 0.231 148 S C 1.737 176.287 174.600 -0.083 0.000 0.987 148 S CA 0.812 59.061 58.200 0.082 0.000 0.936 148 S CB 0.355 63.655 63.200 0.166 0.000 0.766 148 S HN 0.378 nan 8.310 nan 0.000 0.528 149 G N 0.001 108.608 108.800 -0.322 0.000 2.939 149 G HA2 0.449 4.409 3.960 0.001 0.000 0.210 149 G HA3 0.449 4.409 3.960 0.001 0.000 0.210 149 G C 0.923 175.449 174.900 -0.623 0.000 1.160 149 G CA 0.019 44.498 45.100 -1.036 0.000 0.770 149 G HN 1.418 nan 8.290 nan 0.000 0.543 150 G N -0.610 107.994 108.800 -0.327 0.000 2.151 150 G HA2 -0.167 3.794 3.960 0.001 0.000 0.156 150 G HA3 -0.167 3.794 3.960 0.001 0.000 0.156 150 G C -0.132 174.665 174.900 -0.171 0.000 1.017 150 G CA -0.442 44.530 45.100 -0.213 0.000 0.686 150 G HN 0.317 nan 8.290 nan 0.000 0.503 151 L N 3.466 124.600 121.223 -0.149 0.000 2.259 151 L HA 0.386 4.727 4.340 0.001 0.000 0.288 151 L C 1.450 178.259 176.870 -0.102 0.000 1.051 151 L CA -1.030 53.718 54.840 -0.155 0.000 0.824 151 L CB 0.311 42.311 42.059 -0.099 0.000 1.206 151 L HN 0.483 nan 8.230 nan 0.000 0.429 152 H N 1.127 120.191 119.070 -0.010 0.000 2.998 152 H HA -0.031 4.526 4.556 0.001 0.000 0.353 152 H C -0.009 175.331 175.328 0.019 0.000 1.099 152 H CA -0.426 55.622 56.048 0.000 0.000 1.393 152 H CB 0.790 30.549 29.762 -0.005 0.000 1.343 152 H HN 0.608 nan 8.280 nan 0.000 0.609 153 D N 2.242 122.775 120.400 0.223 0.000 2.412 153 D HA -0.275 4.365 4.640 0.001 0.000 0.191 153 D C 1.806 178.204 176.300 0.163 0.000 1.019 153 D CA 2.282 56.375 54.000 0.155 0.000 0.866 153 D CB -0.250 40.625 40.800 0.125 0.000 0.966 153 D HN 0.717 nan 8.370 nan 0.000 0.459 154 E N 0.146 120.523 120.200 0.295 0.000 2.007 154 E HA -0.180 4.170 4.350 0.001 0.000 0.203 154 E C 2.544 179.206 176.600 0.102 0.000 1.020 154 E CA 0.536 57.066 56.400 0.216 0.000 0.845 154 E CB -0.546 29.315 29.700 0.268 0.000 0.779 154 E HN 0.237 nan 8.360 nan 0.000 0.466 155 L N 0.366 121.536 121.223 -0.090 0.000 2.149 155 L HA -0.356 3.985 4.340 0.001 0.000 0.223 155 L C 2.474 179.331 176.870 -0.022 0.000 1.089 155 L CA 1.739 56.471 54.840 -0.180 0.000 0.800 155 L CB -0.398 41.320 42.059 -0.568 0.000 0.897 155 L HN 0.223 nan 8.230 nan 0.000 0.443 156 A N -1.347 121.460 122.820 -0.021 0.000 1.930 156 A HA 0.017 4.338 4.320 0.001 0.000 0.215 156 A C 2.377 180.007 177.584 0.077 0.000 1.176 156 A CA 1.248 53.311 52.037 0.043 0.000 0.632 156 A CB -0.531 18.493 19.000 0.041 0.000 0.819 156 A HN 0.455 nan 8.150 nan 0.000 0.445 157 A N -2.003 120.873 122.820 0.093 0.000 1.968 157 A HA -0.017 4.304 4.320 0.001 0.000 0.217 157 A C 2.066 179.722 177.584 0.121 0.000 1.169 157 A CA 1.492 53.588 52.037 0.098 0.000 0.638 157 A CB -0.578 18.483 19.000 0.102 0.000 0.812 157 A HN 0.656 nan 8.150 nan 0.000 0.446 158 Y N 0.118 120.440 120.300 0.036 0.000 2.347 158 Y HA 0.187 4.738 4.550 0.001 0.000 0.294 158 Y C 2.405 178.326 175.900 0.035 0.000 1.117 158 Y CA 0.645 58.768 58.100 0.037 0.000 1.184 158 Y CB -0.447 38.036 38.460 0.037 0.000 1.047 158 Y HN 0.282 nan 8.280 nan 0.000 0.546 159 G N 0.173 109.089 108.800 0.193 0.000 2.606 159 G HA2 -0.393 3.568 3.960 0.001 0.000 0.221 159 G HA3 -0.393 3.568 3.960 0.001 0.000 0.221 159 G C 1.829 176.737 174.900 0.013 0.000 1.152 159 G CA 1.193 46.358 45.100 0.109 0.000 0.765 159 G HN 0.585 nan 8.290 nan 0.000 0.595 160 G N 0.339 109.140 108.800 0.002 0.000 2.524 160 G HA2 -0.236 3.725 3.960 0.001 0.000 0.215 160 G HA3 -0.236 3.725 3.960 0.001 0.000 0.215 160 G C 1.495 176.351 174.900 -0.073 0.000 1.239 160 G CA 1.259 46.347 45.100 -0.018 0.000 0.798 160 G HN 0.385 nan 8.290 nan 0.000 0.557 161 D N 0.289 120.604 120.400 -0.142 0.000 2.200 161 D HA -0.167 4.474 4.640 0.001 0.000 0.192 161 D C 2.441 178.566 176.300 -0.292 0.000 1.008 161 D CA 1.083 54.941 54.000 -0.237 0.000 0.872 161 D CB -0.204 40.359 40.800 -0.394 0.000 0.923 161 D HN 0.280 nan 8.370 nan 0.000 0.447 162 L N 0.114 121.097 121.223 -0.401 0.000 2.017 162 L HA -0.167 4.174 4.340 0.001 0.000 0.208 162 L C 2.750 179.600 176.870 -0.034 0.000 1.073 162 L CA 0.690 55.391 54.840 -0.232 0.000 0.745 162 L CB -0.178 41.825 42.059 -0.094 0.000 0.894 162 L HN 0.124 nan 8.230 nan 0.000 0.432 163 L N -1.395 119.817 121.223 -0.019 0.000 2.141 163 L HA -0.204 4.136 4.340 0.001 0.000 0.209 163 L C 2.628 179.579 176.870 0.136 0.000 1.094 163 L CA 0.828 55.697 54.840 0.049 0.000 0.763 163 L CB -0.317 41.748 42.059 0.010 0.000 0.908 163 L HN 0.185 nan 8.230 nan 0.000 0.437 164 S N -0.724 115.025 115.700 0.082 0.000 2.343 164 S HA -0.198 4.272 4.470 0.001 0.000 0.219 164 S C 1.985 176.664 174.600 0.131 0.000 1.033 164 S CA 1.941 60.212 58.200 0.119 0.000 1.014 164 S CB -0.303 62.943 63.200 0.077 0.000 0.915 164 S HN 0.451 nan 8.310 nan 0.000 0.435 165 T N 2.171 116.771 114.554 0.077 0.000 2.597 165 T HA -0.216 4.135 4.350 0.001 0.000 0.267 165 T C 1.446 176.208 174.700 0.104 0.000 1.053 165 T CA 1.914 64.053 62.100 0.064 0.000 1.165 165 T CB -0.762 68.129 68.868 0.040 0.000 0.863 165 T HN 0.467 nan 8.240 nan 0.000 0.427 166 F N 2.131 122.097 119.950 0.027 0.000 2.065 166 F HA -0.194 4.334 4.527 0.001 0.000 0.298 166 F C 2.219 178.077 175.800 0.097 0.000 1.112 166 F CA 1.207 59.237 58.000 0.051 0.000 1.212 166 F CB -0.588 38.437 39.000 0.043 0.000 0.975 166 F HN -0.037 nan 8.300 nan 0.000 0.476 167 V N 0.115 120.150 119.914 0.202 0.000 2.427 167 V HA -0.277 3.843 4.120 0.001 0.000 0.248 167 V C 2.254 178.310 176.094 -0.065 0.000 1.051 167 V CA 2.201 64.597 62.300 0.160 0.000 1.048 167 V CB -1.361 30.702 31.823 0.401 0.000 0.666 167 V HN 0.480 nan 8.190 nan 0.000 0.456 168 T N 0.842 115.348 114.554 -0.079 0.000 2.643 168 T HA -0.145 4.206 4.350 0.001 0.000 0.264 168 T C 2.182 176.672 174.700 -0.349 0.000 1.045 168 T CA 1.701 63.609 62.100 -0.319 0.000 1.155 168 T CB -0.566 68.216 68.868 -0.144 0.000 0.863 168 T HN 0.556 nan 8.240 nan 0.000 0.420 169 A N 1.965 124.648 122.820 -0.229 0.000 1.873 169 A HA -0.216 4.105 4.320 0.001 0.000 0.218 169 A C 2.320 179.750 177.584 -0.257 0.000 1.193 169 A CA 1.685 53.596 52.037 -0.211 0.000 0.629 169 A CB -0.677 18.235 19.000 -0.147 0.000 0.826 169 A HN 0.335 nan 8.150 nan 0.000 0.447 170 E N -0.298 119.694 120.200 -0.347 0.000 2.086 170 E HA -0.223 4.127 4.350 0.001 0.000 0.200 170 E C 2.317 178.762 176.600 -0.259 0.000 1.012 170 E CA 1.588 57.793 56.400 -0.326 0.000 0.812 170 E CB -0.611 28.842 29.700 -0.412 0.000 0.743 170 E HN 0.590 nan 8.360 nan 0.000 0.453 171 A N 0.451 123.086 122.820 -0.308 0.000 1.968 171 A HA -0.090 4.230 4.320 0.001 0.000 0.217 171 A C 2.209 179.648 177.584 -0.242 0.000 1.169 171 A CA 0.765 52.635 52.037 -0.279 0.000 0.638 171 A CB -0.436 18.348 19.000 -0.360 0.000 0.812 171 A HN 0.218 nan 8.150 nan 0.000 0.446 172 L N 0.381 121.438 121.223 -0.276 0.000 1.989 172 L HA -0.205 4.136 4.340 0.001 0.000 0.211 172 L C 2.425 179.215 176.870 -0.132 0.000 1.071 172 L CA 2.809 57.532 54.840 -0.194 0.000 0.749 172 L CB -0.760 41.185 42.059 -0.189 0.000 0.890 172 L HN 0.571 nan 8.230 nan 0.000 0.431 173 E N -0.734 119.388 120.200 -0.131 0.000 2.070 173 E HA -0.307 4.044 4.350 0.001 0.000 0.197 173 E C 2.227 178.780 176.600 -0.077 0.000 1.004 173 E CA 2.045 58.390 56.400 -0.091 0.000 0.805 173 E CB -0.463 29.183 29.700 -0.090 0.000 0.744 173 E HN 0.608 nan 8.360 nan 0.000 0.451 174 Q N -0.102 119.639 119.800 -0.099 0.000 2.030 174 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 174 Q C 2.275 178.240 176.000 -0.059 0.000 0.986 174 Q CA 2.411 58.167 55.803 -0.078 0.000 0.843 174 Q CB -0.284 28.394 28.738 -0.100 0.000 0.904 174 Q HN 0.508 nan 8.270 nan 0.000 0.420 175 S N -0.461 115.199 115.700 -0.067 0.000 2.420 175 S HA -0.165 4.305 4.470 0.001 0.000 0.237 175 S C 1.957 176.534 174.600 -0.038 0.000 1.023 175 S CA 1.453 59.625 58.200 -0.047 0.000 0.991 175 S CB -0.457 62.714 63.200 -0.048 0.000 0.792 175 S HN 0.308 nan 8.310 nan 0.000 0.488 176 S N 1.581 117.256 115.700 -0.043 0.000 2.474 176 S HA 0.003 4.474 4.470 0.001 0.000 0.235 176 S C 1.833 176.426 174.600 -0.013 0.000 0.997 176 S CA 0.275 58.457 58.200 -0.031 0.000 0.949 176 S CB -0.370 62.811 63.200 -0.031 0.000 0.766 176 S HN 0.533 nan 8.310 nan 0.000 0.517 177 R N 1.149 121.643 120.500 -0.010 0.000 2.276 177 R HA 0.185 4.525 4.340 0.001 0.000 0.203 177 R C 0.529 176.829 176.300 -0.000 0.000 1.017 177 R CA 0.240 56.343 56.100 0.005 0.000 1.010 177 R CB -0.782 29.519 30.300 0.003 0.000 0.900 177 R HN 0.430 nan 8.270 nan 0.000 0.469 178 N N 0.112 118.806 118.700 -0.011 0.000 2.882 178 N HA -0.094 4.647 4.740 0.001 0.000 0.249 178 N C -2.256 173.247 175.510 -0.012 0.000 1.079 178 N CA 0.699 53.741 53.050 -0.012 0.000 0.800 178 N CB -0.660 37.821 38.487 -0.011 0.000 1.124 178 N HN 0.321 nan 8.380 nan 0.000 0.557 179 P HA 0.666 nan 4.420 nan 0.000 0.325 179 P C 1.020 178.309 177.300 -0.018 0.000 1.298 179 P CA 1.016 64.107 63.100 -0.014 0.000 0.771 179 P CB 0.735 32.425 31.700 -0.015 0.000 1.389 180 G N -1.505 107.283 108.800 -0.020 0.000 2.792 180 G HA2 -0.161 3.799 3.960 0.001 0.000 0.201 180 G HA3 -0.161 3.799 3.960 0.001 0.000 0.201 180 G C 0.445 175.331 174.900 -0.024 0.000 1.322 180 G CA 0.334 45.419 45.100 -0.024 0.000 0.910 180 G HN 0.927 nan 8.290 nan 0.000 0.535 189 G N 0.633 109.472 108.800 0.064 0.000 2.591 189 G HA2 -0.048 3.913 3.960 0.001 0.000 0.218 189 G HA3 -0.048 3.913 3.960 0.001 0.000 0.218 189 G C 1.280 176.213 174.900 0.054 0.000 1.113 189 G CA 1.850 46.982 45.100 0.054 0.000 0.740 189 G HN 0.681 nan 8.290 nan 0.000 0.569 190 V N 0.030 119.988 119.914 0.072 0.000 2.323 190 V HA -0.087 4.033 4.120 0.001 0.000 0.244 190 V C 2.228 178.389 176.094 0.112 0.000 1.041 190 V CA 1.590 63.934 62.300 0.073 0.000 1.025 190 V CB -0.709 31.157 31.823 0.070 0.000 0.656 190 V HN 0.375 nan 8.190 nan 0.000 0.451 191 F N 1.790 121.736 119.950 -0.006 0.000 2.069 191 F HA -0.176 4.352 4.527 0.001 0.000 0.298 191 F C 2.333 178.135 175.800 0.003 0.000 1.113 191 F CA 1.528 59.523 58.000 -0.010 0.000 1.214 191 F CB -0.872 38.117 39.000 -0.018 0.000 0.978 191 F HN 0.065 nan 8.300 nan 0.000 0.474 192 A N 0.489 123.247 122.820 -0.103 0.000 1.851 192 A HA -0.313 4.008 4.320 0.001 0.000 0.216 192 A C 2.255 179.763 177.584 -0.126 0.000 1.195 192 A CA 2.102 54.025 52.037 -0.190 0.000 0.622 192 A CB -1.614 17.367 19.000 -0.031 0.000 0.831 192 A HN 0.655 nan 8.150 nan 0.000 0.444 193 D N -0.854 119.523 120.400 -0.038 0.000 2.220 193 D HA -0.295 4.346 4.640 0.001 0.000 0.198 193 D C 1.771 178.061 176.300 -0.018 0.000 1.001 193 D CA 1.893 55.886 54.000 -0.011 0.000 0.875 193 D CB -0.317 40.472 40.800 -0.017 0.000 0.921 193 D HN 0.690 nan 8.370 nan 0.000 0.454 194 Q N -0.612 119.140 119.800 -0.080 0.000 2.432 194 Q HA -0.018 4.323 4.340 0.001 0.000 0.205 194 Q C 1.994 177.917 176.000 -0.127 0.000 0.945 194 Q CA -0.067 55.690 55.803 -0.077 0.000 0.924 194 Q CB 0.216 28.920 28.738 -0.056 0.000 1.016 194 Q HN 0.275 nan 8.270 nan 0.000 0.503 195 L N -0.251 120.836 121.223 -0.227 0.000 2.477 195 L HA -0.002 4.339 4.340 0.001 0.000 0.220 195 L C 2.048 178.905 176.870 -0.023 0.000 1.106 195 L CA 0.824 55.548 54.840 -0.193 0.000 0.851 195 L CB -0.153 41.680 42.059 -0.377 0.000 0.994 195 L HN 0.266 nan 8.230 nan 0.000 0.462 196 H N -0.656 118.366 119.070 -0.081 0.000 2.294 196 H HA 0.010 4.567 4.556 0.001 0.000 0.306 196 H C 1.890 177.206 175.328 -0.021 0.000 1.065 196 H CA 1.478 57.498 56.048 -0.047 0.000 1.343 196 H CB -0.234 29.499 29.762 -0.049 0.000 1.396 196 H HN 0.320 nan 8.280 nan 0.000 0.506 197 G N -0.033 108.882 108.800 0.192 0.000 2.553 197 G HA2 -0.365 3.596 3.960 0.001 0.000 0.218 197 G HA3 -0.365 3.596 3.960 0.001 0.000 0.218 197 G C 1.805 176.765 174.900 0.100 0.000 1.195 197 G CA 1.148 46.318 45.100 0.117 0.000 0.779 197 G HN 0.543 nan 8.290 nan 0.000 0.577 198 Y N 1.001 121.287 120.300 -0.024 0.000 2.040 198 Y HA -0.205 4.346 4.550 0.001 0.000 0.275 198 Y C 2.776 178.636 175.900 -0.067 0.000 1.171 198 Y CA 1.990 60.060 58.100 -0.051 0.000 1.123 198 Y CB -0.342 38.072 38.460 -0.077 0.000 0.963 198 Y HN 0.134 nan 8.280 nan 0.000 0.493 199 L N 0.258 121.449 121.223 -0.052 0.000 2.042 199 L HA -0.284 4.056 4.340 0.001 0.000 0.210 199 L C 2.850 179.630 176.870 -0.149 0.000 1.076 199 L CA 1.999 56.742 54.840 -0.160 0.000 0.749 199 L CB -1.033 40.962 42.059 -0.106 0.000 0.893 199 L HN 0.322 nan 8.230 nan 0.000 0.432 200 K N -0.726 119.638 120.400 -0.060 0.000 2.152 200 K HA -0.128 4.193 4.320 0.001 0.000 0.206 200 K C 1.873 178.448 176.600 -0.043 0.000 1.048 200 K CA 1.948 58.229 56.287 -0.009 0.000 0.933 200 K CB -0.983 31.571 32.500 0.091 0.000 0.721 200 K HN 0.343 nan 8.250 nan 0.000 0.447 201 S N 0.302 115.942 115.700 -0.100 0.000 2.671 201 S HA 0.252 4.722 4.470 0.001 0.000 0.220 201 S C 0.055 174.557 174.600 -0.163 0.000 0.951 201 S CA -0.492 57.641 58.200 -0.111 0.000 0.932 201 S CB -0.325 62.814 63.200 -0.101 0.000 0.777 201 S HN 0.332 nan 8.310 nan 0.000 0.508 202 L N 3.100 124.207 121.223 -0.194 0.000 2.473 202 L HA 0.272 4.612 4.340 0.001 0.000 0.268 202 L C -1.891 174.994 176.870 0.024 0.000 1.215 202 L CA -1.940 52.804 54.840 -0.159 0.000 0.823 202 L CB -0.671 41.244 42.059 -0.240 0.000 1.099 202 L HN 0.010 nan 8.230 nan 0.000 0.483 203 P HA 0.011 nan 4.420 nan 0.000 0.261 203 P C -0.035 177.355 177.300 0.150 0.000 1.203 203 P CA -0.013 63.167 63.100 0.134 0.000 0.767 203 P CB 0.502 32.292 31.700 0.150 0.000 0.785 204 A N 4.223 127.089 122.820 0.076 0.000 2.024 204 A HA -0.151 4.170 4.320 0.001 0.000 0.220 204 A C 1.884 179.489 177.584 0.034 0.000 1.164 204 A CA 2.039 54.114 52.037 0.063 0.000 0.643 204 A CB -1.262 17.761 19.000 0.037 0.000 0.806 204 A HN 0.546 nan 8.150 nan 0.000 0.451 205 T N -0.754 113.799 114.554 -0.001 0.000 2.896 205 T HA -0.028 4.322 4.350 0.001 0.000 0.263 205 T C 1.993 176.620 174.700 -0.123 0.000 1.050 205 T CA 1.396 63.467 62.100 -0.047 0.000 1.140 205 T CB -0.165 68.673 68.868 -0.049 0.000 0.877 205 T HN 0.430 nan 8.240 nan 0.000 0.457 206 S N 0.741 116.312 115.700 -0.214 0.000 2.496 206 S HA 0.220 4.691 4.470 0.001 0.000 0.224 206 S C 0.273 174.335 174.600 -0.898 0.000 0.996 206 S CA 0.286 58.142 58.200 -0.574 0.000 0.927 206 S CB -0.145 62.601 63.200 -0.756 0.000 0.774 206 S HN 0.520 nan 8.310 nan 0.000 0.524 207 F N 0.928 120.869 119.950 -0.015 0.000 2.576 207 F HA 0.330 4.857 4.527 0.001 0.000 0.365 207 F C -1.980 173.817 175.800 -0.005 0.000 1.506 207 F CA -1.944 56.048 58.000 -0.013 0.000 1.113 207 F CB 0.959 39.942 39.000 -0.027 0.000 1.293 207 F HN -0.048 nan 8.300 nan 0.000 0.540 208 P HA -0.194 nan 4.420 nan 0.000 0.214 208 P C 1.053 178.419 177.300 0.110 0.000 1.163 208 P CA 1.650 64.793 63.100 0.072 0.000 0.883 208 P CB 0.350 32.061 31.700 0.017 0.000 0.788 209 N N -0.572 118.191 118.700 0.105 0.000 2.120 209 N HA -0.108 4.633 4.740 0.001 0.000 0.188 209 N C 1.757 177.332 175.510 0.109 0.000 1.024 209 N CA 1.014 54.136 53.050 0.121 0.000 0.852 209 N CB -0.390 38.152 38.487 0.091 0.000 1.003 209 N HN 0.056 nan 8.380 nan 0.000 0.424 210 L N 0.977 122.265 121.223 0.108 0.000 2.056 210 L HA -0.064 4.276 4.340 0.001 0.000 0.207 210 L C 2.395 179.281 176.870 0.027 0.000 1.078 210 L CA 0.898 55.772 54.840 0.056 0.000 0.749 210 L CB -1.057 41.039 42.059 0.061 0.000 0.901 210 L HN -0.065 nan 8.230 nan 0.000 0.433 211 V N -0.692 119.266 119.914 0.074 0.000 2.255 211 V HA -0.357 3.764 4.120 0.001 0.000 0.247 211 V C 2.613 178.748 176.094 0.069 0.000 1.051 211 V CA 2.159 64.494 62.300 0.058 0.000 1.018 211 V CB -0.642 31.231 31.823 0.084 0.000 0.641 211 V HN 0.597 nan 8.190 nan 0.000 0.445 212 H N -0.240 118.835 119.070 0.009 0.000 2.421 212 H HA -0.034 4.523 4.556 0.001 0.000 0.298 212 H C 1.472 176.797 175.328 -0.006 0.000 1.087 212 H CA 1.589 57.641 56.048 0.006 0.000 1.330 212 H CB -0.146 29.622 29.762 0.011 0.000 1.388 212 H HN 0.409 nan 8.280 nan 0.000 0.526 213 L N 0.117 121.251 121.223 -0.149 0.000 2.791 213 L HA 0.349 4.690 4.340 0.001 0.000 0.239 213 L C 2.237 178.995 176.870 -0.186 0.000 1.203 213 L CA 0.286 55.002 54.840 -0.207 0.000 1.002 213 L CB 0.021 42.011 42.059 -0.115 0.000 1.295 213 L HN 0.310 nan 8.230 nan 0.000 0.504 214 A N 0.876 123.574 122.820 -0.203 0.000 1.927 214 A HA -0.192 4.129 4.320 0.001 0.000 0.220 214 A C 2.309 179.544 177.584 -0.582 0.000 1.185 214 A CA 2.258 54.078 52.037 -0.362 0.000 0.639 214 A CB -0.915 17.875 19.000 -0.349 0.000 0.820 214 A HN 0.470 nan 8.150 nan 0.000 0.451 215 G N -0.543 108.020 108.800 -0.395 0.000 2.496 215 G HA2 -0.024 3.937 3.960 0.001 0.000 0.214 215 G HA3 -0.024 3.937 3.960 0.001 0.000 0.214 215 G C -0.366 174.472 174.900 -0.104 0.000 1.234 215 G CA 1.010 46.003 45.100 -0.179 0.000 0.807 215 G HN 0.474 nan 8.290 nan 0.000 0.543 216 P HA -0.049 nan 4.420 nan 0.000 0.221 216 P C 1.487 178.754 177.300 -0.056 0.000 1.141 216 P CA 0.855 63.923 63.100 -0.053 0.000 0.794 216 P CB 0.009 31.672 31.700 -0.062 0.000 0.764 217 I N -1.548 118.966 120.570 -0.093 0.000 2.385 217 I HA -0.112 4.058 4.170 0.001 0.000 0.244 217 I C 2.319 178.395 176.117 -0.069 0.000 1.089 217 I CA 1.601 62.857 61.300 -0.074 0.000 1.410 217 I CB -0.930 37.019 38.000 -0.086 0.000 1.117 217 I HN 0.068 nan 8.210 nan 0.000 0.429 218 T N -0.665 113.823 114.554 -0.110 0.000 2.612 218 T HA -0.020 4.331 4.350 0.001 0.000 0.251 218 T C 1.040 175.720 174.700 -0.033 0.000 1.090 218 T CA 0.572 62.618 62.100 -0.089 0.000 1.198 218 T CB -0.868 67.928 68.868 -0.122 0.000 0.878 218 T HN 0.312 nan 8.240 nan 0.000 0.401 219 S N 1.531 117.234 115.700 0.006 0.000 2.554 219 S HA 0.689 5.160 4.470 0.001 0.000 0.278 219 S C -0.686 173.929 174.600 0.025 0.000 1.242 219 S CA -0.977 57.243 58.200 0.033 0.000 1.051 219 S CB 0.914 64.156 63.200 0.070 0.000 0.986 219 S HN 0.504 nan 8.310 nan 0.000 0.502 220 L N 2.009 123.246 121.223 0.024 0.000 2.676 220 L HA 0.283 4.624 4.340 0.001 0.000 0.262 220 L C -0.968 175.920 176.870 0.029 0.000 0.932 220 L CA -0.550 54.306 54.840 0.026 0.000 0.932 220 L CB 2.009 44.083 42.059 0.024 0.000 1.355 220 L HN 0.907 nan 8.230 nan 0.000 0.421 221 D N 1.429 121.848 120.400 0.031 0.000 2.752 221 D HA -0.092 4.549 4.640 0.001 0.000 0.225 221 D C 1.112 177.437 176.300 0.041 0.000 1.104 221 D CA 0.721 54.741 54.000 0.032 0.000 0.832 221 D CB 1.104 41.925 40.800 0.035 0.000 1.161 221 D HN 0.495 nan 8.370 nan 0.000 0.505 222 S N 2.924 118.642 115.700 0.030 0.000 2.382 222 S HA -0.169 4.302 4.470 0.001 0.000 0.228 222 S C 1.264 175.903 174.600 0.064 0.000 1.027 222 S CA 0.930 59.146 58.200 0.028 0.000 0.991 222 S CB -0.115 63.078 63.200 -0.010 0.000 0.823 222 S HN 0.624 nan 8.310 nan 0.000 0.469 223 D N 0.957 121.394 120.400 0.060 0.000 2.178 223 D HA -0.044 4.597 4.640 0.001 0.000 0.201 223 D C 2.097 178.487 176.300 0.150 0.000 0.980 223 D CA 0.691 54.753 54.000 0.103 0.000 0.842 223 D CB -0.169 40.672 40.800 0.068 0.000 0.948 223 D HN 0.057 nan 8.370 nan 0.000 0.472 224 R N 1.349 121.915 120.500 0.110 0.000 2.073 224 R HA -0.004 4.336 4.340 0.001 0.000 0.229 224 R C 2.098 178.478 176.300 0.133 0.000 1.120 224 R CA 0.973 57.135 56.100 0.103 0.000 0.967 224 R CB -0.412 29.929 30.300 0.068 0.000 0.862 224 R HN 0.321 nan 8.270 nan 0.000 0.436 225 R N -1.165 119.419 120.500 0.140 0.000 2.193 225 R HA -0.100 4.240 4.340 0.001 0.000 0.229 225 R C 1.898 178.367 176.300 0.282 0.000 1.110 225 R CA 1.290 57.487 56.100 0.162 0.000 0.988 225 R CB -0.691 29.677 30.300 0.113 0.000 0.871 225 R HN 0.170 nan 8.270 nan 0.000 0.458 226 F N 2.282 122.314 119.950 0.136 0.000 2.147 226 F HA 0.073 4.601 4.527 0.001 0.000 0.291 226 F C 2.158 178.103 175.800 0.242 0.000 1.093 226 F CA 1.025 59.170 58.000 0.241 0.000 1.263 226 F CB -0.029 39.055 39.000 0.139 0.000 1.036 226 F HN -0.136 nan 8.300 nan 0.000 0.481 227 E N 0.739 121.025 120.200 0.143 0.000 2.160 227 E HA -0.204 4.146 4.350 0.001 0.000 0.195 227 E C 2.494 179.060 176.600 -0.058 0.000 0.991 227 E CA 1.101 57.485 56.400 -0.026 0.000 0.810 227 E CB -0.685 29.047 29.700 0.052 0.000 0.742 227 E HN 0.453 nan 8.360 nan 0.000 0.466 228 L N -0.033 121.200 121.223 0.017 0.000 2.017 228 L HA -0.110 4.230 4.340 0.001 0.000 0.208 228 L C 2.417 179.253 176.870 -0.058 0.000 1.073 228 L CA 1.432 56.272 54.840 -0.000 0.000 0.745 228 L CB -0.572 41.515 42.059 0.046 0.000 0.894 228 L HN 0.195 nan 8.230 nan 0.000 0.432 229 G N -0.895 107.882 108.800 -0.037 0.000 2.448 229 G HA2 -0.147 3.813 3.960 0.001 0.000 0.218 229 G HA3 -0.147 3.813 3.960 0.001 0.000 0.218 229 G C 1.610 176.121 174.900 -0.650 0.000 1.135 229 G CA 0.058 45.020 45.100 -0.231 0.000 0.784 229 G HN 0.182 nan 8.290 nan 0.000 0.543 230 L N -0.052 120.813 121.223 -0.596 0.000 1.988 230 L HA -0.035 4.306 4.340 0.001 0.000 0.207 230 L C 2.887 179.546 176.870 -0.352 0.000 1.071 230 L CA 1.854 56.337 54.840 -0.595 0.000 0.744 230 L CB -0.207 41.527 42.059 -0.541 0.000 0.893 230 L HN 0.272 nan 8.230 nan 0.000 0.433 231 E N 0.780 120.839 120.200 -0.235 0.000 2.033 231 E HA -0.268 4.082 4.350 0.001 0.000 0.199 231 E C 1.885 178.410 176.600 -0.126 0.000 1.011 231 E CA 1.993 58.310 56.400 -0.139 0.000 0.815 231 E CB -0.507 29.141 29.700 -0.087 0.000 0.755 231 E HN 0.450 nan 8.360 nan 0.000 0.451 232 I N 0.474 120.964 120.570 -0.133 0.000 2.074 232 I HA -0.360 3.810 4.170 0.001 0.000 0.238 232 I C 2.556 178.607 176.117 -0.110 0.000 1.037 232 I CA 1.897 63.136 61.300 -0.102 0.000 1.301 232 I CB -0.469 37.481 38.000 -0.084 0.000 1.016 232 I HN 0.202 nan 8.210 nan 0.000 0.400 233 I N 0.212 120.670 120.570 -0.186 0.000 2.179 233 I HA -0.291 3.880 4.170 0.001 0.000 0.242 233 I C 2.549 178.619 176.117 -0.079 0.000 1.088 233 I CA 1.656 62.869 61.300 -0.144 0.000 1.357 233 I CB -0.443 37.420 38.000 -0.227 0.000 1.051 233 I HN 0.219 nan 8.210 nan 0.000 0.409 234 I N 1.225 121.732 120.570 -0.104 0.000 2.091 234 I HA -0.350 3.821 4.170 0.001 0.000 0.239 234 I C 2.912 179.061 176.117 0.053 0.000 1.061 234 I CA 1.702 62.991 61.300 -0.018 0.000 1.317 234 I CB -0.584 37.378 38.000 -0.063 0.000 1.031 234 I HN 0.205 nan 8.210 nan 0.000 0.401 235 A N 0.949 123.778 122.820 0.014 0.000 1.917 235 A HA -0.216 4.105 4.320 0.001 0.000 0.219 235 A C 2.435 180.032 177.584 0.022 0.000 1.182 235 A CA 2.227 54.279 52.037 0.024 0.000 0.633 235 A CB -1.625 17.376 19.000 0.001 0.000 0.819 235 A HN 0.526 nan 8.150 nan 0.000 0.448 236 G N -0.393 108.412 108.800 0.008 0.000 2.440 236 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 236 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 236 G C 1.569 176.485 174.900 0.027 0.000 1.154 236 G CA 1.100 46.207 45.100 0.012 0.000 0.767 236 G HN 0.452 nan 8.290 nan 0.000 0.552 237 L N -0.214 121.039 121.223 0.050 0.000 2.056 237 L HA 0.053 4.393 4.340 0.001 0.000 0.207 237 L C 2.905 179.800 176.870 0.041 0.000 1.078 237 L CA 0.373 55.255 54.840 0.069 0.000 0.749 237 L CB -0.332 41.814 42.059 0.145 0.000 0.901 237 L HN 0.178 nan 8.230 nan 0.000 0.433 238 L N -0.389 120.870 121.223 0.060 0.000 2.042 238 L HA -0.250 4.091 4.340 0.001 0.000 0.210 238 L C 2.841 179.698 176.870 -0.023 0.000 1.076 238 L CA 1.291 56.133 54.840 0.003 0.000 0.749 238 L CB -0.591 41.494 42.059 0.043 0.000 0.893 238 L HN 0.286 nan 8.230 nan 0.000 0.432 239 A N 0.030 122.849 122.820 -0.003 0.000 1.940 239 A HA -0.163 4.157 4.320 0.001 0.000 0.219 239 A C 2.342 179.921 177.584 -0.008 0.000 1.176 239 A CA 1.706 53.740 52.037 -0.006 0.000 0.631 239 A CB -1.165 17.836 19.000 0.002 0.000 0.814 239 A HN 0.477 nan 8.150 nan 0.000 0.446 240 G N -0.639 108.156 108.800 -0.008 0.000 2.432 240 G HA2 0.011 3.972 3.960 0.001 0.000 0.219 240 G HA3 0.011 3.972 3.960 0.001 0.000 0.219 240 G C 1.662 176.550 174.900 -0.021 0.000 1.135 240 G CA 1.377 46.473 45.100 -0.007 0.000 0.767 240 G HN 0.779 nan 8.290 nan 0.000 0.550 241 A N 0.138 122.921 122.820 -0.061 0.000 1.873 241 A HA 0.400 4.720 4.320 0.001 0.000 0.215 241 A C 2.202 179.761 177.584 -0.041 0.000 1.186 241 A CA 1.824 53.812 52.037 -0.082 0.000 0.616 241 A CB -0.999 17.902 19.000 -0.164 0.000 0.823 241 A HN 1.757 nan 8.150 nan 0.000 0.442 242 G N -1.770 107.008 108.800 -0.037 0.000 2.550 242 G HA2 0.055 4.015 3.960 0.001 0.000 0.277 242 G HA3 0.055 4.015 3.960 0.001 0.000 0.277 242 G C 0.399 175.280 174.900 -0.031 0.000 1.190 242 G CA 1.159 46.245 45.100 -0.023 0.000 0.971 242 G HN 1.519 nan 8.290 nan 0.000 0.559 243 E N 0.000 120.187 120.200 -0.021 0.000 2.725 243 E HA 0.000 4.351 4.350 0.001 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 -0.017 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440