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_H 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 18.997 19.000 -0.004 0.000 0.831 30 P HA 0.190 nan 4.420 nan 0.000 0.253 30 P C -0.225 177.068 177.300 -0.011 0.000 1.159 30 P CA 0.340 63.441 63.100 0.001 0.000 0.779 30 P CB 0.165 31.868 31.700 0.005 0.000 0.745 31 L N 4.126 125.339 121.223 -0.018 0.000 2.380 31 L HA 0.369 4.710 4.340 0.001 0.000 0.273 31 L C 0.270 177.080 176.870 -0.100 0.000 1.138 31 L CA 0.957 55.761 54.840 -0.061 0.000 0.832 31 L CB 0.705 42.725 42.059 -0.066 0.000 1.124 31 L HN 0.477 nan 8.230 nan 0.000 0.454 32 T N 1.788 116.246 114.554 -0.160 0.000 2.868 32 T HA 0.220 4.571 4.350 0.001 0.000 0.306 32 T C 0.396 174.941 174.700 -0.258 0.000 1.224 32 T CA -0.211 61.772 62.100 -0.195 0.000 1.012 32 T CB 1.645 70.488 68.868 -0.042 0.000 1.221 32 T HN 0.617 nan 8.240 nan 0.000 0.499 33 Q N 1.033 120.698 119.800 -0.224 0.000 2.112 33 Q HA -0.218 4.123 4.340 0.001 0.000 0.206 33 Q C 0.845 176.804 176.000 -0.068 0.000 0.987 33 Q CA 2.454 58.183 55.803 -0.123 0.000 0.858 33 Q CB -0.562 28.205 28.738 0.048 0.000 0.905 33 Q HN 0.607 nan 8.270 nan 0.000 0.420 34 D N 0.095 120.470 120.400 -0.042 0.000 2.149 34 D HA -0.158 4.483 4.640 0.001 0.000 0.198 34 D C 1.897 178.172 176.300 -0.042 0.000 0.990 34 D CA 1.404 55.384 54.000 -0.034 0.000 0.839 34 D CB -0.116 40.670 40.800 -0.022 0.000 0.948 34 D HN 0.165 nan 8.370 nan 0.000 0.460 35 R N 0.290 120.756 120.500 -0.057 0.000 2.115 35 R HA 0.088 4.429 4.340 0.001 0.000 0.226 35 R C 2.006 178.272 176.300 -0.056 0.000 1.100 35 R CA 0.659 56.728 56.100 -0.052 0.000 0.980 35 R CB -0.499 29.768 30.300 -0.055 0.000 0.875 35 R HN 0.223 nan 8.270 nan 0.000 0.445 36 I N -0.099 120.422 120.570 -0.082 0.000 2.113 36 I HA -0.264 3.907 4.170 0.001 0.000 0.238 36 I C 2.082 178.177 176.117 -0.037 0.000 1.070 36 I CA 1.651 62.909 61.300 -0.069 0.000 1.332 36 I CB -0.399 37.540 38.000 -0.101 0.000 1.044 36 I HN 0.115 nan 8.210 nan 0.000 0.402 37 V N -1.455 118.439 119.914 -0.033 0.000 2.970 37 V HA -0.081 4.040 4.120 0.001 0.000 0.260 37 V C 2.087 178.170 176.094 -0.019 0.000 1.100 37 V CA 1.113 63.401 62.300 -0.020 0.000 1.122 37 V CB -0.310 31.502 31.823 -0.018 0.000 0.721 37 V HN 0.231 nan 8.190 nan 0.000 0.483 38 V N 1.421 121.322 119.914 -0.021 0.000 2.667 38 V HA -0.146 3.974 4.120 0.001 0.000 0.252 38 V C 2.667 178.758 176.094 -0.006 0.000 1.065 38 V CA 2.477 64.769 62.300 -0.014 0.000 1.083 38 V CB -0.729 31.086 31.823 -0.015 0.000 0.692 38 V HN 0.705 nan 8.190 nan 0.000 0.468 39 T N 0.186 114.734 114.554 -0.009 0.000 2.937 39 T HA 0.031 4.382 4.350 0.001 0.000 0.260 39 T C 2.083 176.785 174.700 0.002 0.000 1.051 39 T CA 1.171 63.269 62.100 -0.003 0.000 1.141 39 T CB -0.257 68.606 68.868 -0.008 0.000 0.879 39 T HN 0.505 nan 8.240 nan 0.000 0.459 40 A N 1.191 124.012 122.820 0.001 0.000 1.972 40 A HA 0.076 4.397 4.320 0.001 0.000 0.219 40 A C 2.217 179.808 177.584 0.012 0.000 1.169 40 A CA 1.080 53.121 52.037 0.007 0.000 0.635 40 A CB -0.712 18.293 19.000 0.008 0.000 0.810 40 A HN 0.449 nan 8.150 nan 0.000 0.446 41 L N -0.789 120.439 121.223 0.008 0.000 2.240 41 L HA 0.122 4.462 4.340 0.001 0.000 0.211 41 L C 2.321 179.213 176.870 0.037 0.000 1.106 41 L CA 1.328 56.178 54.840 0.016 0.000 0.793 41 L CB -0.340 41.714 42.059 -0.008 0.000 0.927 41 L HN 0.323 nan 8.230 nan 0.000 0.446 42 G N 0.425 109.241 108.800 0.026 0.000 2.443 42 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 42 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 42 G C 1.418 176.333 174.900 0.025 0.000 1.131 42 G CA 1.048 46.165 45.100 0.028 0.000 0.775 42 G HN 0.607 nan 8.290 nan 0.000 0.547 43 I N -2.100 118.483 120.570 0.021 0.000 3.035 43 I HA 0.320 4.491 4.170 0.001 0.000 0.271 43 I C 2.222 178.353 176.117 0.023 0.000 1.190 43 I CA 0.416 61.727 61.300 0.018 0.000 1.472 43 I CB -0.140 37.867 38.000 0.012 0.000 1.116 43 I HN 0.044 nan 8.210 nan 0.000 0.443 44 L N 0.779 122.020 121.223 0.030 0.000 2.056 44 L HA -0.125 4.216 4.340 0.001 0.000 0.207 44 L C 2.181 179.081 176.870 0.050 0.000 1.078 44 L CA 1.622 56.485 54.840 0.037 0.000 0.749 44 L CB -0.469 41.615 42.059 0.041 0.000 0.901 44 L HN 0.294 nan 8.230 nan 0.000 0.433 45 D N -0.290 120.149 120.400 0.065 0.000 2.097 45 D HA -0.163 4.477 4.640 0.001 0.000 0.195 45 D C 1.947 178.267 176.300 0.033 0.000 0.989 45 D CA 1.557 55.597 54.000 0.066 0.000 0.827 45 D CB 0.193 41.043 40.800 0.083 0.000 0.966 45 D HN 0.449 nan 8.370 nan 0.000 0.456 46 A N 0.096 122.931 122.820 0.026 0.000 2.123 46 A HA -0.039 4.282 4.320 0.001 0.000 0.214 46 A C 1.840 179.430 177.584 0.010 0.000 1.152 46 A CA 0.892 52.938 52.037 0.014 0.000 0.728 46 A CB 0.217 19.224 19.000 0.011 0.000 0.814 46 A HN 0.148 nan 8.150 nan 0.000 0.464 47 E N -2.440 117.767 120.200 0.012 0.000 2.502 47 E HA 0.394 4.744 4.350 0.001 0.000 0.206 47 E C 0.356 176.960 176.600 0.007 0.000 0.821 47 E CA 0.592 56.997 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 0.649 nan 8.360 nan 0.000 0.675 48 G N 1.207 110.014 108.800 0.012 0.000 2.653 48 G HA2 -0.090 3.871 3.960 0.001 0.000 0.656 48 G HA3 -0.090 3.871 3.960 0.001 0.000 0.656 48 G C 0.074 174.981 174.900 0.011 0.000 1.419 48 G CA -0.235 44.873 45.100 0.012 0.000 0.862 48 G HN 0.211 nan 8.290 nan 0.000 0.639 49 L N 0.932 122.164 121.223 0.015 0.000 2.011 49 L HA -0.146 4.195 4.340 0.001 0.000 0.225 49 L C 2.035 178.908 176.870 0.004 0.000 1.084 49 L CA 3.295 58.142 54.840 0.011 0.000 0.791 49 L CB -0.552 41.513 42.059 0.010 0.000 0.898 49 L HN 0.703 nan 8.230 nan 0.000 0.440 50 D N -0.582 119.817 120.400 -0.001 0.000 2.271 50 D HA -0.139 4.501 4.640 0.001 0.000 0.207 50 D C 1.828 178.125 176.300 -0.005 0.000 0.983 50 D CA 1.390 55.386 54.000 -0.006 0.000 0.878 50 D CB 0.075 40.869 40.800 -0.010 0.000 0.920 50 D HN 0.639 nan 8.370 nan 0.000 0.479 51 A N -0.000 122.818 122.820 -0.002 0.000 2.238 51 A HA 0.061 4.382 4.320 0.001 0.000 0.210 51 A C 1.056 178.640 177.584 -0.000 0.000 1.179 51 A CA -0.286 51.749 52.037 -0.002 0.000 0.827 51 A CB 0.050 19.049 19.000 -0.002 0.000 0.856 51 A HN 0.151 nan 8.150 nan 0.000 0.488 52 L N 2.569 123.794 121.223 0.003 0.000 2.415 52 L HA 0.274 4.615 4.340 0.001 0.000 0.269 52 L C 0.523 177.395 176.870 0.003 0.000 1.244 52 L CA -0.146 54.698 54.840 0.005 0.000 1.113 52 L CB -0.721 41.345 42.059 0.010 0.000 1.352 52 L HN 0.287 nan 8.230 nan 0.000 0.433 53 S N 3.465 119.164 115.700 -0.001 0.000 2.652 53 S HA 0.322 4.793 4.470 0.001 0.000 0.270 53 S C 1.316 175.915 174.600 -0.003 0.000 1.243 53 S CA -0.860 57.336 58.200 -0.006 0.000 0.999 53 S CB 1.156 64.347 63.200 -0.014 0.000 0.973 53 S HN 0.534 nan 8.310 nan 0.000 0.544 54 M N 1.132 120.727 119.600 -0.009 0.000 2.086 54 M HA -0.080 4.401 4.480 0.001 0.000 0.261 54 M C 2.275 178.567 176.300 -0.012 0.000 1.067 54 M CA 1.463 56.761 55.300 -0.003 0.000 1.116 54 M CB -1.428 31.158 32.600 -0.023 0.000 1.348 54 M HN 0.715 nan 8.290 nan 0.000 0.407 55 R N 0.170 120.650 120.500 -0.033 0.000 2.196 55 R HA -0.241 4.100 4.340 0.001 0.000 0.234 55 R C 2.129 178.424 176.300 -0.008 0.000 1.113 55 R CA 2.183 58.267 56.100 -0.027 0.000 0.899 55 R CB -1.524 28.757 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 -0.201 4.140 4.340 0.001 0.000 0.239 56 R C 2.433 178.736 176.300 0.005 0.000 1.126 56 R CA 2.050 58.149 56.100 -0.001 0.000 0.927 56 R CB -1.018 29.282 30.300 -0.001 0.000 0.860 56 R HN 0.249 nan 8.270 nan 0.000 0.433 57 L N 0.392 121.620 121.223 0.008 0.000 2.021 57 L HA -0.189 4.152 4.340 0.001 0.000 0.215 57 L C 2.228 179.108 176.870 0.016 0.000 1.074 57 L CA 2.498 57.346 54.840 0.013 0.000 0.760 57 L CB -1.145 40.925 42.059 0.018 0.000 0.889 57 L HN 0.401 nan 8.230 nan 0.000 0.433 58 A N -1.023 121.811 122.820 0.023 0.000 1.883 58 A HA -0.314 4.007 4.320 0.001 0.000 0.217 58 A C 2.300 179.897 177.584 0.021 0.000 1.186 58 A CA 1.919 53.975 52.037 0.031 0.000 0.624 58 A CB -0.847 18.178 19.000 0.043 0.000 0.822 58 A HN 0.725 nan 8.150 nan 0.000 0.444 59 Q N -0.431 119.377 119.800 0.014 0.000 2.014 59 Q HA -0.326 4.015 4.340 0.001 0.000 0.207 59 Q C 1.972 177.976 176.000 0.008 0.000 0.993 59 Q CA 2.402 58.211 55.803 0.009 0.000 0.850 59 Q CB -0.304 28.437 28.738 0.005 0.000 0.916 59 Q HN 0.644 nan 8.270 nan 0.000 0.417 60 E N 0.256 120.459 120.200 0.006 0.000 2.086 60 E HA -0.169 4.181 4.350 0.001 0.000 0.200 60 E C 1.818 178.419 176.600 0.002 0.000 1.012 60 E CA 1.632 58.034 56.400 0.003 0.000 0.812 60 E CB -0.153 29.549 29.700 0.003 0.000 0.743 60 E HN 0.477 nan 8.360 nan 0.000 0.453 61 L N 0.117 121.342 121.223 0.003 0.000 2.591 61 L HA 0.129 4.470 4.340 0.001 0.000 0.228 61 L C 0.143 177.015 176.870 0.003 0.000 1.133 61 L CA 0.123 54.963 54.840 -0.001 0.000 0.880 61 L CB -0.159 41.895 42.059 -0.008 0.000 1.033 61 L HN 0.031 nan 8.230 nan 0.000 0.450 62 K N 0.406 120.810 120.400 0.007 0.000 3.148 62 K HA -0.165 4.156 4.320 0.001 0.000 0.267 62 K C -0.198 176.411 176.600 0.015 0.000 0.996 62 K CA 0.495 56.788 56.287 0.010 0.000 0.737 62 K CB -1.786 30.718 32.500 0.007 0.000 1.308 62 K HN 0.244 nan 8.250 nan 0.000 0.470 63 T N -0.758 113.809 114.554 0.022 0.000 2.956 63 T HA 0.455 4.806 4.350 0.001 0.000 0.312 63 T C 0.296 175.026 174.700 0.049 0.000 1.151 63 T CA -0.149 61.969 62.100 0.031 0.000 1.024 63 T CB 1.733 70.616 68.868 0.025 0.000 1.140 63 T HN 0.361 nan 8.240 nan 0.000 0.473 64 G N 0.172 109.006 108.800 0.057 0.000 2.716 64 G HA2 0.132 4.093 3.960 0.001 0.000 0.251 64 G HA3 0.132 4.093 3.960 0.001 0.000 0.251 64 G C 0.784 175.766 174.900 0.137 0.000 1.224 64 G CA -0.060 45.090 45.100 0.083 0.000 0.891 64 G HN 0.988 nan 8.290 nan 0.000 0.561 65 H N 0.450 119.542 119.070 0.037 0.000 2.421 65 H HA -0.103 4.454 4.556 0.001 0.000 0.298 65 H C 2.555 177.938 175.328 0.092 0.000 1.087 65 H CA 1.105 57.185 56.048 0.054 0.000 1.330 65 H CB 0.094 29.864 29.762 0.014 0.000 1.388 65 H HN 0.513 nan 8.280 nan 0.000 0.526 66 A N 0.712 123.536 122.820 0.007 0.000 1.859 66 A HA -0.263 4.058 4.320 0.001 0.000 0.218 66 A C 2.641 180.250 177.584 0.041 0.000 1.242 66 A CA 2.493 54.514 52.037 -0.027 0.000 0.661 66 A CB -1.288 17.718 19.000 0.009 0.000 0.842 66 A HN 0.499 nan 8.150 nan 0.000 0.455 67 S N -1.090 114.654 115.700 0.073 0.000 2.447 67 S HA -0.037 4.434 4.470 0.001 0.000 0.233 67 S C 1.762 176.452 174.600 0.151 0.000 1.006 67 S CA 1.235 59.500 58.200 0.109 0.000 0.957 67 S CB -0.294 62.956 63.200 0.083 0.000 0.773 67 S HN 0.451 nan 8.310 nan 0.000 0.507 68 L N -0.308 120.998 121.223 0.138 0.000 2.127 68 L HA 0.155 4.495 4.340 0.001 0.000 0.203 68 L C 1.938 178.925 176.870 0.196 0.000 1.080 68 L CA 1.262 56.190 54.840 0.147 0.000 0.768 68 L CB -0.373 41.783 42.059 0.162 0.000 0.924 68 L HN 0.301 nan 8.230 nan 0.000 0.444 69 Y N -0.036 120.302 120.300 0.064 0.000 2.509 69 Y HA -0.034 4.517 4.550 0.001 0.000 0.293 69 Y C 2.202 178.112 175.900 0.018 0.000 1.133 69 Y CA 0.722 58.836 58.100 0.022 0.000 1.283 69 Y CB -0.243 38.109 38.460 -0.181 0.000 1.001 69 Y HN 0.265 nan 8.280 nan 0.000 0.555 70 A N -0.015 122.849 122.820 0.074 0.000 1.877 70 A HA -0.114 4.207 4.320 0.001 0.000 0.216 70 A C 1.025 178.544 177.584 -0.108 0.000 1.186 70 A CA 1.414 53.441 52.037 -0.017 0.000 0.620 70 A CB -0.849 18.171 19.000 0.034 0.000 0.822 70 A HN 0.596 nan 8.150 nan 0.000 0.443 71 H N -2.828 116.188 119.070 -0.090 0.000 2.530 71 H HA 0.385 4.941 4.556 0.001 0.000 0.342 71 H C 1.400 176.654 175.328 -0.124 0.000 1.312 71 H CA -0.354 55.638 56.048 -0.093 0.000 1.376 71 H CB 1.015 30.748 29.762 -0.049 0.000 1.692 71 H HN 0.652 nan 8.280 nan 0.000 0.622 72 V N -2.320 117.618 119.914 0.039 0.000 0.913 72 V HA -0.390 3.731 4.120 0.001 0.000 0.043 72 V C 0.974 177.015 176.094 -0.089 0.000 2.373 72 V CA 2.620 64.913 62.300 -0.012 0.000 3.346 72 V CB -2.096 29.739 31.823 0.021 0.000 1.319 72 V HN 1.659 nan 8.190 nan 0.000 1.043 73 G N 1.616 110.257 108.800 -0.263 0.000 2.543 73 G HA2 -0.295 3.666 3.960 0.001 0.000 0.286 73 G HA3 -0.295 3.666 3.960 0.001 0.000 0.286 73 G C -0.117 174.742 174.900 -0.068 0.000 1.153 73 G CA 1.214 46.000 45.100 -0.524 0.000 0.968 73 G HN 2.536 nan 8.290 nan 0.000 0.544 74 N N -0.544 118.233 118.700 0.129 0.000 2.518 74 N HA 0.589 5.330 4.740 0.001 0.000 0.284 74 N C 1.155 176.741 175.510 0.127 0.000 1.230 74 N CA 0.250 53.450 53.050 0.250 0.000 0.941 74 N CB 1.027 39.673 38.487 0.266 0.000 1.219 74 N HN 0.845 nan 8.380 nan 0.000 0.560 75 R N -0.224 120.341 120.500 0.107 0.000 2.165 75 R HA -0.294 4.047 4.340 0.001 0.000 0.254 75 R C 0.222 176.550 176.300 0.046 0.000 1.153 75 R CA 2.524 58.661 56.100 0.062 0.000 0.971 75 R CB -0.485 29.839 30.300 0.040 0.000 0.878 75 R HN 0.757 nan 8.270 nan 0.000 0.449 76 D N -0.639 119.789 120.400 0.048 0.000 2.120 76 D HA -0.089 4.552 4.640 0.001 0.000 0.202 76 D C 1.629 177.948 176.300 0.031 0.000 0.972 76 D CA 1.454 55.473 54.000 0.032 0.000 0.837 76 D CB 0.081 40.898 40.800 0.028 0.000 0.989 76 D HN 0.428 nan 8.370 nan 0.000 0.469 77 E N 0.141 120.362 120.200 0.036 0.000 2.268 77 E HA -0.123 4.228 4.350 0.001 0.000 0.195 77 E C 1.897 178.512 176.600 0.024 0.000 0.995 77 E CA 0.260 56.675 56.400 0.024 0.000 0.836 77 E CB -0.021 29.685 29.700 0.010 0.000 0.763 77 E HN 0.248 nan 8.360 nan 0.000 0.491 78 L N 0.540 121.781 121.223 0.030 0.000 2.109 78 L HA -0.091 4.250 4.340 0.001 0.000 0.207 78 L C 1.899 178.790 176.870 0.034 0.000 1.086 78 L CA 1.352 56.210 54.840 0.030 0.000 0.760 78 L CB -0.118 41.963 42.059 0.037 0.000 0.910 78 L HN 0.053 nan 8.230 nan 0.000 0.437 79 L N -0.265 120.980 121.223 0.036 0.000 2.017 79 L HA -0.198 4.142 4.340 0.001 0.000 0.208 79 L C 2.359 179.273 176.870 0.073 0.000 1.073 79 L CA 1.397 56.262 54.840 0.042 0.000 0.745 79 L CB -1.073 40.998 42.059 0.019 0.000 0.894 79 L HN 0.274 nan 8.230 nan 0.000 0.432 80 D N 0.439 120.879 120.400 0.067 0.000 2.154 80 D HA -0.232 4.409 4.640 0.001 0.000 0.190 80 D C 2.296 178.662 176.300 0.110 0.000 1.003 80 D CA 1.622 55.683 54.000 0.103 0.000 0.849 80 D CB -0.418 40.423 40.800 0.068 0.000 0.942 80 D HN 0.292 nan 8.370 nan 0.000 0.446 81 L N 0.406 121.665 121.223 0.059 0.000 2.083 81 L HA -0.154 4.187 4.340 0.001 0.000 0.209 81 L C 2.671 179.554 176.870 0.023 0.000 1.083 81 L CA 0.572 55.430 54.840 0.031 0.000 0.752 81 L CB -0.566 41.503 42.059 0.015 0.000 0.899 81 L HN -0.067 nan 8.230 nan 0.000 0.433 82 V N -0.374 119.564 119.914 0.040 0.000 2.255 82 V HA -0.320 3.800 4.120 0.001 0.000 0.247 82 V C 2.322 178.441 176.094 0.042 0.000 1.051 82 V CA 2.052 64.366 62.300 0.025 0.000 1.018 82 V CB -0.708 31.136 31.823 0.035 0.000 0.641 82 V HN 0.304 nan 8.190 nan 0.000 0.445 83 F N 1.539 121.451 119.950 -0.063 0.000 2.095 83 F HA -0.213 4.315 4.527 0.001 0.000 0.298 83 F C 2.131 177.881 175.800 -0.084 0.000 1.104 83 F CA 2.178 60.134 58.000 -0.074 0.000 1.232 83 F CB -0.553 38.428 39.000 -0.032 0.000 0.987 83 F HN 0.274 nan 8.300 nan 0.000 0.475 84 D N -0.427 119.933 120.400 -0.067 0.000 2.269 84 D HA -0.150 4.491 4.640 0.001 0.000 0.208 84 D C 2.189 178.386 176.300 -0.171 0.000 0.963 84 D CA 0.825 54.727 54.000 -0.163 0.000 0.864 84 D CB -0.172 40.596 40.800 -0.052 0.000 0.936 84 D HN 0.375 nan 8.370 nan 0.000 0.505 85 I N -0.398 120.093 120.570 -0.131 0.000 2.406 85 I HA -0.161 4.009 4.170 0.001 0.000 0.249 85 I C 2.024 178.039 176.117 -0.170 0.000 1.122 85 I CA 0.656 61.883 61.300 -0.122 0.000 1.431 85 I CB 0.123 38.073 38.000 -0.083 0.000 1.087 85 I HN 0.035 nan 8.210 nan 0.000 0.424 86 V N -1.725 118.046 119.914 -0.237 0.000 2.591 86 V HA -0.137 3.983 4.120 0.001 0.000 0.249 86 V C 2.212 178.125 176.094 -0.302 0.000 1.053 86 V CA 1.085 63.212 62.300 -0.287 0.000 1.068 86 V CB -1.196 30.382 31.823 -0.408 0.000 0.689 86 V HN 0.320 nan 8.190 nan 0.000 0.462 87 L N 2.081 123.063 121.223 -0.402 0.000 2.556 87 L HA -0.156 4.185 4.340 0.001 0.000 0.230 87 L C 2.718 179.453 176.870 -0.226 0.000 1.163 87 L CA 1.792 56.403 54.840 -0.382 0.000 0.819 87 L CB -0.930 40.855 42.059 -0.458 0.000 0.939 87 L HN 0.704 nan 8.230 nan 0.000 0.452 88 T N -4.513 109.934 114.554 -0.178 0.000 3.007 88 T HA -0.154 4.196 4.350 0.001 0.000 0.270 88 T C 1.379 176.023 174.700 -0.094 0.000 1.107 88 T CA 0.757 62.788 62.100 -0.116 0.000 1.118 88 T CB -0.152 68.662 68.868 -0.090 0.000 0.889 88 T HN 0.427 nan 8.240 nan 0.000 0.506 89 E N 0.782 120.919 120.200 -0.105 0.000 2.481 89 E HA 0.122 4.473 4.350 0.001 0.000 0.195 89 E C -0.153 176.405 176.600 -0.070 0.000 1.047 89 E CA -0.116 56.242 56.400 -0.069 0.000 0.867 89 E CB 0.238 29.910 29.700 -0.046 0.000 0.858 89 E HN 0.431 nan 8.360 nan 0.000 0.513 90 V N 1.886 121.744 119.914 -0.092 0.000 2.481 90 V HA 0.167 4.288 4.120 0.001 0.000 0.286 90 V C 0.024 176.085 176.094 -0.054 0.000 1.042 90 V CA -0.484 61.771 62.300 -0.074 0.000 0.928 90 V CB 1.408 33.174 31.823 -0.095 0.000 0.986 90 V HN 0.050 nan 8.190 nan 0.000 0.462 91 E N 3.326 123.504 120.200 -0.037 0.000 2.593 91 E HA 0.319 4.669 4.350 0.001 0.000 0.232 91 E C -1.221 175.363 176.600 -0.026 0.000 1.026 91 E CA -0.523 55.860 56.400 -0.030 0.000 0.772 91 E CB 1.933 31.619 29.700 -0.023 0.000 1.310 91 E HN 0.470 nan 8.360 nan 0.000 0.413 92 V N 4.679 124.576 119.914 -0.028 0.000 2.439 92 V HA 0.132 4.253 4.120 0.001 0.000 0.271 92 V C -1.461 174.619 176.094 -0.023 0.000 1.040 92 V CA -0.973 61.311 62.300 -0.027 0.000 1.002 92 V CB -0.197 31.611 31.823 -0.025 0.000 1.000 92 V HN 0.504 nan 8.190 nan 0.000 0.477 93 P HA 0.369 nan 4.420 nan 0.000 0.281 93 P C -0.663 176.631 177.300 -0.010 0.000 1.264 93 P CA -0.771 62.319 63.100 -0.018 0.000 0.824 93 P CB 1.077 32.765 31.700 -0.021 0.000 1.092 94 E N 1.451 121.650 120.200 -0.002 0.000 2.290 94 E HA 0.238 4.589 4.350 0.001 0.000 0.277 94 E C -2.119 174.491 176.600 0.016 0.000 1.035 94 E CA -2.035 54.370 56.400 0.008 0.000 0.873 94 E CB -0.443 29.263 29.700 0.009 0.000 1.029 94 E HN 0.244 nan 8.360 nan 0.000 0.419 95 P HA 0.045 nan 4.420 nan 0.000 0.267 95 P C -1.154 176.179 177.300 0.055 0.000 1.205 95 P CA 0.335 63.468 63.100 0.056 0.000 0.765 95 P CB 0.569 32.320 31.700 0.084 0.000 0.828 96 E N 3.673 123.910 120.200 0.063 0.000 2.256 96 E HA 0.322 4.673 4.350 0.001 0.000 0.268 96 E C -2.316 174.324 176.600 0.067 0.000 0.877 96 E CA -2.479 53.953 56.400 0.053 0.000 0.757 96 E CB 0.821 30.542 29.700 0.036 0.000 1.183 96 E HN 0.307 nan 8.360 nan 0.000 0.418 97 P HA -0.183 nan 4.420 nan 0.000 0.258 97 P C 0.799 178.133 177.300 0.056 0.000 1.136 97 P CA 1.653 64.782 63.100 0.048 0.000 0.761 97 P CB 0.155 31.874 31.700 0.032 0.000 0.724 98 G N 3.845 112.685 108.800 0.065 0.000 2.377 98 G HA2 -0.381 3.579 3.960 0.001 0.000 0.250 98 G HA3 -0.381 3.579 3.960 0.001 0.000 0.250 98 G C 1.021 175.980 174.900 0.098 0.000 1.039 98 G CA 0.362 45.502 45.100 0.067 0.000 0.625 98 G HN 0.568 nan 8.290 nan 0.000 0.526 99 R N -0.884 119.680 120.500 0.106 0.000 2.359 99 R HA 0.267 4.608 4.340 0.001 0.000 0.231 99 R C 1.799 178.174 176.300 0.126 0.000 0.913 99 R CA 0.235 56.391 56.100 0.092 0.000 1.075 99 R CB -0.173 30.156 30.300 0.049 0.000 1.087 99 R HN 0.502 nan 8.270 nan 0.000 0.515 100 W N 2.202 123.498 121.300 -0.007 0.000 2.287 100 W HA -0.432 4.229 4.660 0.001 0.000 0.341 100 W C 2.218 178.729 176.519 -0.013 0.000 1.361 100 W CA 2.901 60.240 57.345 -0.009 0.000 1.241 100 W CB -0.647 28.806 29.460 -0.011 0.000 1.120 100 W HN 0.169 nan 8.180 nan 0.000 0.468 101 A N -0.398 122.555 122.820 0.222 0.000 1.958 101 A HA -0.303 4.017 4.320 0.001 0.000 0.221 101 A C 1.950 179.429 177.584 -0.175 0.000 1.178 101 A CA 2.265 54.263 52.037 -0.065 0.000 0.642 101 A CB -1.027 18.074 19.000 0.167 0.000 0.816 101 A HN 0.458 nan 8.150 nan 0.000 0.453 102 E N -0.102 120.054 120.200 -0.074 0.000 2.031 102 E HA -0.202 4.149 4.350 0.001 0.000 0.193 102 E C 2.222 178.751 176.600 -0.118 0.000 0.994 102 E CA 1.582 57.939 56.400 -0.072 0.000 0.800 102 E CB -0.500 29.187 29.700 -0.022 0.000 0.752 102 E HN 0.764 nan 8.360 nan 0.000 0.447 103 Q N -0.116 119.603 119.800 -0.137 0.000 2.112 103 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 103 Q C 2.305 178.182 176.000 -0.206 0.000 0.987 103 Q CA 1.778 57.492 55.803 -0.147 0.000 0.858 103 Q CB -0.123 28.537 28.738 -0.130 0.000 0.905 103 Q HN 0.136 nan 8.270 nan 0.000 0.420 104 V N 1.582 121.282 119.914 -0.358 0.000 2.252 104 V HA -0.345 3.776 4.120 0.001 0.000 0.249 104 V C 2.140 178.115 176.094 -0.199 0.000 1.056 104 V CA 2.093 64.180 62.300 -0.356 0.000 1.022 104 V CB -0.633 30.843 31.823 -0.579 0.000 0.641 104 V HN 0.369 nan 8.190 nan 0.000 0.445 105 K N 0.086 120.379 120.400 -0.177 0.000 2.032 105 K HA -0.250 4.071 4.320 0.001 0.000 0.209 105 K C 2.063 178.651 176.600 -0.020 0.000 1.048 105 K CA 1.989 58.215 56.287 -0.101 0.000 0.927 105 K CB -0.436 32.007 32.500 -0.095 0.000 0.712 105 K HN 0.641 nan 8.250 nan 0.000 0.441 106 E N 1.165 121.347 120.200 -0.030 0.000 2.070 106 E HA -0.251 4.100 4.350 0.001 0.000 0.197 106 E C 2.119 178.727 176.600 0.013 0.000 1.004 106 E CA 1.629 58.030 56.400 0.001 0.000 0.805 106 E CB -0.365 29.323 29.700 -0.019 0.000 0.744 106 E HN 0.334 nan 8.360 nan 0.000 0.451 107 M N 0.954 120.544 119.600 -0.016 0.000 2.073 107 M HA -0.211 4.269 4.480 0.001 0.000 0.258 107 M C 2.232 178.561 176.300 0.049 0.000 1.070 107 M CA 1.812 57.110 55.300 -0.005 0.000 1.103 107 M CB -0.296 32.280 32.600 -0.041 0.000 1.321 107 M HN 0.202 nan 8.290 nan 0.000 0.405 108 C N 0.520 119.860 119.300 0.068 0.000 2.429 108 C HA -0.103 4.358 4.460 0.001 0.000 0.277 108 C C 2.699 177.887 174.990 0.331 0.000 1.262 108 C CA 1.184 60.313 59.018 0.186 0.000 1.733 108 C CB -1.310 26.507 27.740 0.128 0.000 2.010 108 C HN 0.606 nan 8.230 nan 0.000 0.483 109 R N 0.190 120.859 120.500 0.283 0.000 2.075 109 R HA -0.113 4.227 4.340 0.001 0.000 0.232 109 R C 2.506 178.881 176.300 0.126 0.000 1.126 109 R CA 1.540 57.804 56.100 0.275 0.000 0.963 109 R CB -0.567 29.865 30.300 0.220 0.000 0.858 109 R HN 0.460 nan 8.270 nan 0.000 0.435 110 S N 0.923 116.674 115.700 0.085 0.000 2.382 110 S HA -0.092 4.378 4.470 0.001 0.000 0.228 110 S C 1.868 176.481 174.600 0.022 0.000 1.027 110 S CA 0.894 59.115 58.200 0.034 0.000 0.991 110 S CB -0.124 63.082 63.200 0.011 0.000 0.823 110 S HN 0.262 nan 8.310 nan 0.000 0.469 111 L N 1.290 122.547 121.223 0.057 0.000 1.989 111 L HA -0.099 4.242 4.340 0.001 0.000 0.211 111 L C 2.872 179.796 176.870 0.090 0.000 1.071 111 L CA 1.772 56.639 54.840 0.044 0.000 0.749 111 L CB -0.410 41.736 42.059 0.147 0.000 0.890 111 L HN 0.321 nan 8.230 nan 0.000 0.431 112 R N -0.136 120.448 120.500 0.140 0.000 2.127 112 R HA -0.193 4.148 4.340 0.001 0.000 0.238 112 R C 2.306 178.625 176.300 0.032 0.000 1.134 112 R CA 1.453 57.598 56.100 0.074 0.000 0.975 112 R CB -0.117 30.034 30.300 -0.248 0.000 0.865 112 R HN 0.376 nan 8.270 nan 0.000 0.447 113 R N -0.097 120.405 120.500 0.004 0.000 2.115 113 R HA -0.073 4.267 4.340 0.001 0.000 0.226 113 R C 2.388 178.692 176.300 0.007 0.000 1.100 113 R CA 1.348 57.444 56.100 -0.007 0.000 0.980 113 R CB -0.284 30.008 30.300 -0.014 0.000 0.875 113 R HN 0.302 nan 8.270 nan 0.000 0.445 114 M N 0.192 119.781 119.600 -0.018 0.000 2.080 114 M HA -0.215 4.266 4.480 0.001 0.000 0.260 114 M C 1.491 177.812 176.300 0.036 0.000 1.068 114 M CA 1.925 57.202 55.300 -0.038 0.000 1.109 114 M CB -0.167 32.304 32.600 -0.215 0.000 1.342 114 M HN 0.114 nan 8.290 nan 0.000 0.405 115 F N 0.321 120.318 119.950 0.078 0.000 2.234 115 F HA -0.174 4.354 4.527 0.001 0.000 0.299 115 F C 2.129 177.950 175.800 0.035 0.000 1.087 115 F CA 0.736 58.780 58.000 0.073 0.000 1.340 115 F CB -0.183 38.831 39.000 0.024 0.000 1.031 115 F HN 0.152 nan 8.300 nan 0.000 0.500 116 L N -0.805 120.513 121.223 0.158 0.000 2.217 116 L HA -0.098 4.243 4.340 0.001 0.000 0.211 116 L C 2.413 179.281 176.870 -0.003 0.000 1.107 116 L CA 0.888 55.758 54.840 0.049 0.000 0.783 116 L CB -0.603 41.452 42.059 -0.007 0.000 0.919 116 L HN 0.087 nan 8.230 nan 0.000 0.442 117 A N -2.008 120.783 122.820 -0.049 0.000 2.238 117 A HA 0.072 4.393 4.320 0.001 0.000 0.210 117 A C 0.357 177.650 177.584 -0.484 0.000 1.179 117 A CA 0.113 52.001 52.037 -0.249 0.000 0.827 117 A CB -0.194 18.618 19.000 -0.314 0.000 0.856 117 A HN 0.343 nan 8.150 nan 0.000 0.488 118 H N 0.488 119.574 119.070 0.027 0.000 2.689 118 H HA 0.301 4.857 4.556 0.001 0.000 0.346 118 H C -0.342 175.021 175.328 0.059 0.000 1.037 118 H CA -0.861 55.208 56.048 0.035 0.000 1.234 118 H CB 1.096 30.877 29.762 0.031 0.000 1.572 118 H HN 0.501 nan 8.280 nan 0.000 0.524 119 R N 1.629 122.211 120.500 0.136 0.000 2.738 119 R HA 0.013 4.354 4.340 0.001 0.000 0.268 119 R C -0.489 175.872 176.300 0.102 0.000 1.062 119 R CA -0.222 55.933 56.100 0.092 0.000 1.158 119 R CB 0.456 30.785 30.300 0.049 0.000 1.046 119 R HN 0.578 nan 8.270 nan 0.000 0.493 120 D N -0.458 119.983 120.400 0.069 0.000 3.041 120 D HA -0.205 4.436 4.640 0.001 0.000 0.214 120 D C 1.022 177.371 176.300 0.082 0.000 1.153 120 D CA 1.372 55.403 54.000 0.051 0.000 0.972 120 D CB -0.419 40.401 40.800 0.033 0.000 1.126 120 D HN 0.530 nan 8.370 nan 0.000 0.400 121 L N 0.355 121.677 121.223 0.166 0.000 2.127 121 L HA -0.062 4.279 4.340 0.001 0.000 0.211 121 L C 2.439 179.488 176.870 0.297 0.000 1.089 121 L CA 2.472 57.458 54.840 0.243 0.000 0.757 121 L CB -0.593 41.658 42.059 0.320 0.000 0.899 121 L HN 0.180 nan 8.230 nan 0.000 0.434 122 A N -0.754 122.186 122.820 0.201 0.000 1.898 122 A HA -0.237 4.084 4.320 0.001 0.000 0.216 122 A C 2.479 180.003 177.584 -0.100 0.000 1.181 122 A CA 1.610 53.585 52.037 -0.104 0.000 0.620 122 A CB -0.544 18.229 19.000 -0.379 0.000 0.819 122 A HN 0.437 nan 8.150 nan 0.000 0.442 123 R N -0.327 120.136 120.500 -0.063 0.000 2.097 123 R HA -0.184 4.156 4.340 0.001 0.000 0.236 123 R C 1.952 178.201 176.300 -0.084 0.000 1.135 123 R CA 2.141 58.200 56.100 -0.069 0.000 0.934 123 R CB -0.595 29.680 30.300 -0.042 0.000 0.846 123 R HN 0.543 nan 8.270 nan 0.000 0.431 124 I N 0.521 121.045 120.570 -0.076 0.000 2.074 124 I HA -0.421 3.750 4.170 0.001 0.000 0.238 124 I C 2.540 178.507 176.117 -0.250 0.000 1.037 124 I CA 1.800 63.023 61.300 -0.128 0.000 1.301 124 I CB -0.603 37.336 38.000 -0.102 0.000 1.016 124 I HN 0.415 nan 8.210 nan 0.000 0.400 125 A N 0.481 123.083 122.820 -0.362 0.000 1.882 125 A HA -0.325 3.996 4.320 0.001 0.000 0.220 125 A C 2.158 179.571 177.584 -0.285 0.000 1.253 125 A CA 2.398 54.112 52.037 -0.537 0.000 0.664 125 A CB -1.305 17.569 19.000 -0.211 0.000 0.838 125 A HN 0.485 nan 8.150 nan 0.000 0.460 126 I N -0.622 119.843 120.570 -0.174 0.000 3.421 126 I HA -0.111 4.059 4.170 0.001 0.000 0.321 126 I C 0.280 176.342 176.117 -0.093 0.000 1.159 126 I CA 1.045 62.277 61.300 -0.114 0.000 1.207 126 I CB -0.306 37.631 38.000 -0.105 0.000 0.988 126 I HN 0.260 nan 8.210 nan 0.000 0.569 127 D N -0.534 119.799 120.400 -0.112 0.000 2.449 127 D HA 0.173 4.814 4.640 0.001 0.000 0.255 127 D C 0.053 176.313 176.300 -0.068 0.000 1.121 127 D CA 0.115 54.068 54.000 -0.078 0.000 0.830 127 D CB 0.624 41.379 40.800 -0.074 0.000 1.280 127 D HN 0.164 nan 8.370 nan 0.000 0.522 128 R N 0.608 121.047 120.500 -0.101 0.000 2.854 128 R HA 0.671 5.011 4.340 0.001 0.000 0.271 128 R C -0.308 175.985 176.300 -0.012 0.000 0.996 128 R CA -0.899 55.163 56.100 -0.064 0.000 0.961 128 R CB 1.770 32.002 30.300 -0.113 0.000 1.182 128 R HN -0.214 nan 8.270 nan 0.000 0.479 129 V N -0.397 119.540 119.914 0.037 0.000 2.743 129 V HA 0.320 4.440 4.120 0.001 0.000 0.301 129 V C -2.009 174.170 176.094 0.142 0.000 1.057 129 V CA -2.140 60.206 62.300 0.076 0.000 1.006 129 V CB 0.923 32.781 31.823 0.057 0.000 1.024 129 V HN 0.641 nan 8.190 nan 0.000 0.473 130 P HA 0.198 nan 4.420 nan 0.000 0.231 130 P C 0.391 177.736 177.300 0.075 0.000 1.756 130 P CA -0.209 62.980 63.100 0.148 0.000 0.990 130 P CB -0.332 31.443 31.700 0.126 0.000 1.973 131 L N -2.284 118.980 121.223 0.069 0.000 2.591 131 L HA 0.355 4.696 4.340 0.001 0.000 0.228 131 L C 0.969 177.856 176.870 0.030 0.000 1.133 131 L CA 0.060 54.925 54.840 0.042 0.000 0.880 131 L CB -1.032 41.050 42.059 0.038 0.000 1.033 131 L HN -0.038 nan 8.230 nan 0.000 0.450 132 G N 0.544 109.363 108.800 0.032 0.000 2.483 132 G HA2 0.353 4.313 3.960 0.001 0.000 0.248 132 G HA3 0.353 4.313 3.960 0.001 0.000 0.248 132 G C -1.518 173.377 174.900 -0.008 0.000 1.248 132 G CA -0.627 44.479 45.100 0.011 0.000 0.838 132 G HN 0.094 nan 8.290 nan 0.000 0.566 133 P HA -0.269 nan 4.420 nan 0.000 0.216 133 P C 1.396 178.679 177.300 -0.029 0.000 1.167 133 P CA 1.644 64.734 63.100 -0.017 0.000 0.914 133 P CB 0.056 31.745 31.700 -0.018 0.000 0.793 134 N N -0.530 118.143 118.700 -0.045 0.000 2.049 134 N HA -0.185 4.556 4.740 0.001 0.000 0.198 134 N C 2.154 177.624 175.510 -0.068 0.000 1.030 134 N CA 1.670 54.681 53.050 -0.066 0.000 0.870 134 N CB -0.838 37.590 38.487 -0.098 0.000 1.045 134 N HN 0.187 nan 8.380 nan 0.000 0.434 135 G N 0.879 109.639 108.800 -0.068 0.000 2.476 135 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 135 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 135 G C 1.400 176.285 174.900 -0.025 0.000 1.164 135 G CA 0.755 45.823 45.100 -0.054 0.000 0.768 135 G HN 0.207 nan 8.290 nan 0.000 0.560 136 M N 0.102 119.693 119.600 -0.015 0.000 2.159 136 M HA -0.063 4.417 4.480 0.001 0.000 0.263 136 M C 2.731 179.025 176.300 -0.009 0.000 1.063 136 M CA 0.854 56.151 55.300 -0.005 0.000 1.110 136 M CB -0.467 32.132 32.600 -0.001 0.000 1.374 136 M HN 0.144 nan 8.290 nan 0.000 0.411 137 V N 0.163 120.067 119.914 -0.018 0.000 2.343 137 V HA -0.206 3.915 4.120 0.001 0.000 0.247 137 V C 2.559 178.643 176.094 -0.016 0.000 1.051 137 V CA 2.242 64.531 62.300 -0.017 0.000 1.036 137 V CB -1.448 30.360 31.823 -0.024 0.000 0.654 137 V HN 0.603 nan 8.190 nan 0.000 0.451 138 G N -1.413 107.372 108.800 -0.025 0.000 2.464 138 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 138 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 138 G C 1.567 176.461 174.900 -0.010 0.000 1.138 138 G CA 0.787 45.873 45.100 -0.024 0.000 0.793 138 G HN 0.427 nan 8.290 nan 0.000 0.539 139 M N 0.481 120.079 119.600 -0.004 0.000 2.065 139 M HA -0.042 4.439 4.480 0.001 0.000 0.259 139 M C 2.412 178.719 176.300 0.012 0.000 1.069 139 M CA 2.242 57.547 55.300 0.008 0.000 1.110 139 M CB -0.078 32.530 32.600 0.014 0.000 1.328 139 M HN 0.245 nan 8.290 nan 0.000 0.405 140 E N 0.270 120.476 120.200 0.010 0.000 2.070 140 E HA -0.237 4.114 4.350 0.001 0.000 0.197 140 E C 1.859 178.467 176.600 0.013 0.000 1.004 140 E CA 2.095 58.502 56.400 0.013 0.000 0.805 140 E CB -0.154 29.552 29.700 0.010 0.000 0.744 140 E HN 0.517 nan 8.360 nan 0.000 0.451 141 R N -0.449 120.054 120.500 0.006 0.000 2.070 141 R HA -0.097 4.244 4.340 0.001 0.000 0.232 141 R C 2.578 178.883 176.300 0.008 0.000 1.138 141 R CA 1.953 58.055 56.100 0.004 0.000 0.936 141 R CB -0.992 29.304 30.300 -0.006 0.000 0.839 141 R HN 0.253 nan 8.270 nan 0.000 0.429 142 T N 1.697 116.253 114.554 0.003 0.000 2.624 142 T HA -0.196 4.154 4.350 0.001 0.000 0.268 142 T C 1.918 176.633 174.700 0.024 0.000 1.041 142 T CA 1.603 63.705 62.100 0.004 0.000 1.159 142 T CB -0.127 68.743 68.868 0.004 0.000 0.863 142 T HN 0.150 nan 8.240 nan 0.000 0.434 143 M N 1.137 120.756 119.600 0.032 0.000 2.296 143 M HA -0.021 4.459 4.480 0.001 0.000 0.265 143 M C 2.260 178.597 176.300 0.062 0.000 1.064 143 M CA 1.026 56.355 55.300 0.049 0.000 1.109 143 M CB -1.115 31.511 32.600 0.043 0.000 1.396 143 M HN 0.245 nan 8.290 nan 0.000 0.430 144 N N 1.362 120.093 118.700 0.051 0.000 2.058 144 N HA -0.155 4.585 4.740 0.001 0.000 0.191 144 N C 1.628 177.191 175.510 0.087 0.000 1.037 144 N CA 1.211 54.295 53.050 0.057 0.000 0.848 144 N CB -0.289 38.222 38.487 0.041 0.000 1.021 144 N HN 0.250 nan 8.380 nan 0.000 0.422 145 L N 0.648 121.919 121.223 0.081 0.000 1.970 145 L HA -0.089 4.252 4.340 0.001 0.000 0.212 145 L C 2.118 179.148 176.870 0.267 0.000 1.071 145 L CA 1.600 56.508 54.840 0.114 0.000 0.751 145 L CB -0.827 41.240 42.059 0.013 0.000 0.889 145 L HN 0.260 nan 8.230 nan 0.000 0.432 146 L N -0.520 120.836 121.223 0.222 0.000 1.990 146 L HA -0.272 4.069 4.340 0.001 0.000 0.213 146 L C 2.820 179.891 176.870 0.334 0.000 1.072 146 L CA 1.872 56.929 54.840 0.362 0.000 0.755 146 L CB -0.671 41.503 42.059 0.193 0.000 0.889 146 L HN 0.310 nan 8.230 nan 0.000 0.432 147 R N -0.181 120.424 120.500 0.174 0.000 2.241 147 R HA -0.111 4.230 4.340 0.001 0.000 0.224 147 R C 2.434 178.772 176.300 0.065 0.000 1.101 147 R CA 1.259 57.412 56.100 0.089 0.000 0.995 147 R CB -0.264 30.076 30.300 0.065 0.000 0.870 147 R HN 0.468 nan 8.270 nan 0.000 0.463 148 S N -0.658 115.122 115.700 0.132 0.000 2.515 148 S HA -0.029 4.442 4.470 0.001 0.000 0.231 148 S C 1.776 176.327 174.600 -0.083 0.000 0.987 148 S CA 0.845 59.096 58.200 0.084 0.000 0.936 148 S CB 0.298 63.599 63.200 0.168 0.000 0.766 148 S HN 0.383 nan 8.310 nan 0.000 0.528 149 G N 0.056 108.668 108.800 -0.313 0.000 2.939 149 G HA2 0.444 4.404 3.960 0.001 0.000 0.210 149 G HA3 0.444 4.404 3.960 0.001 0.000 0.210 149 G C 0.928 175.452 174.900 -0.627 0.000 1.160 149 G CA 0.022 44.492 45.100 -1.049 0.000 0.770 149 G HN 1.433 nan 8.290 nan 0.000 0.543 150 G N -0.629 107.976 108.800 -0.325 0.000 2.151 150 G HA2 -0.166 3.795 3.960 0.001 0.000 0.156 150 G HA3 -0.166 3.795 3.960 0.001 0.000 0.156 150 G C -0.131 174.669 174.900 -0.168 0.000 1.017 150 G CA -0.448 44.525 45.100 -0.211 0.000 0.686 150 G HN 0.317 nan 8.290 nan 0.000 0.503 151 L N 3.475 124.611 121.223 -0.145 0.000 2.259 151 L HA 0.384 4.725 4.340 0.001 0.000 0.288 151 L C 1.460 178.270 176.870 -0.101 0.000 1.051 151 L CA -1.017 53.734 54.840 -0.149 0.000 0.824 151 L CB 0.298 42.304 42.059 -0.088 0.000 1.206 151 L HN 0.485 nan 8.230 nan 0.000 0.429 152 H N 1.090 120.156 119.070 -0.007 0.000 2.998 152 H HA -0.019 4.538 4.556 0.001 0.000 0.353 152 H C -0.003 175.337 175.328 0.021 0.000 1.099 152 H CA -0.462 55.587 56.048 0.002 0.000 1.393 152 H CB 0.791 30.551 29.762 -0.004 0.000 1.343 152 H HN 0.605 nan 8.280 nan 0.000 0.609 153 D N 2.157 122.689 120.400 0.220 0.000 2.472 153 D HA -0.276 4.365 4.640 0.001 0.000 0.194 153 D C 1.807 178.203 176.300 0.160 0.000 1.023 153 D CA 2.282 56.373 54.000 0.152 0.000 0.869 153 D CB -0.236 40.639 40.800 0.124 0.000 0.997 153 D HN 0.713 nan 8.370 nan 0.000 0.463 154 E N 0.147 120.521 120.200 0.290 0.000 2.007 154 E HA -0.188 4.162 4.350 0.001 0.000 0.203 154 E C 2.533 179.192 176.600 0.099 0.000 1.020 154 E CA 0.572 57.100 56.400 0.214 0.000 0.845 154 E CB -0.575 29.286 29.700 0.269 0.000 0.779 154 E HN 0.236 nan 8.360 nan 0.000 0.466 155 L N 0.315 121.484 121.223 -0.089 0.000 2.149 155 L HA -0.360 3.980 4.340 0.001 0.000 0.223 155 L C 2.463 179.321 176.870 -0.020 0.000 1.089 155 L CA 1.775 56.509 54.840 -0.177 0.000 0.800 155 L CB -0.400 41.325 42.059 -0.557 0.000 0.897 155 L HN 0.232 nan 8.230 nan 0.000 0.443 156 A N -1.415 121.394 122.820 -0.020 0.000 1.930 156 A HA 0.033 4.354 4.320 0.001 0.000 0.215 156 A C 2.369 180.000 177.584 0.078 0.000 1.176 156 A CA 1.221 53.285 52.037 0.044 0.000 0.632 156 A CB -0.511 18.515 19.000 0.042 0.000 0.819 156 A HN 0.458 nan 8.150 nan 0.000 0.445 157 A N -1.967 120.909 122.820 0.094 0.000 1.968 157 A HA -0.014 4.307 4.320 0.001 0.000 0.217 157 A C 2.065 179.724 177.584 0.124 0.000 1.169 157 A CA 1.497 53.594 52.037 0.100 0.000 0.638 157 A CB -0.573 18.489 19.000 0.104 0.000 0.812 157 A HN 0.661 nan 8.150 nan 0.000 0.446 158 Y N 0.067 120.389 120.300 0.035 0.000 2.347 158 Y HA 0.194 4.745 4.550 0.001 0.000 0.294 158 Y C 2.407 178.327 175.900 0.034 0.000 1.117 158 Y CA 0.661 58.783 58.100 0.037 0.000 1.184 158 Y CB -0.462 38.020 38.460 0.037 0.000 1.047 158 Y HN 0.282 nan 8.280 nan 0.000 0.546 159 G N 0.234 109.157 108.800 0.204 0.000 2.624 159 G HA2 -0.407 3.554 3.960 0.001 0.000 0.221 159 G HA3 -0.407 3.554 3.960 0.001 0.000 0.221 159 G C 1.830 176.738 174.900 0.014 0.000 1.169 159 G CA 1.232 46.399 45.100 0.112 0.000 0.771 159 G HN 0.591 nan 8.290 nan 0.000 0.598 160 G N 0.305 109.108 108.800 0.005 0.000 2.484 160 G HA2 -0.241 3.719 3.960 0.001 0.000 0.215 160 G HA3 -0.241 3.719 3.960 0.001 0.000 0.215 160 G C 1.507 176.365 174.900 -0.070 0.000 1.219 160 G CA 1.263 46.354 45.100 -0.016 0.000 0.791 160 G HN 0.399 nan 8.290 nan 0.000 0.550 161 D N 0.245 120.561 120.400 -0.140 0.000 2.170 161 D HA -0.151 4.490 4.640 0.001 0.000 0.193 161 D C 2.414 178.538 176.300 -0.292 0.000 1.004 161 D CA 0.963 54.821 54.000 -0.237 0.000 0.860 161 D CB -0.149 40.417 40.800 -0.391 0.000 0.931 161 D HN 0.293 nan 8.370 nan 0.000 0.448 162 L N 0.085 121.076 121.223 -0.386 0.000 2.072 162 L HA -0.127 4.214 4.340 0.001 0.000 0.205 162 L C 2.700 179.549 176.870 -0.035 0.000 1.079 162 L CA 0.498 55.198 54.840 -0.233 0.000 0.752 162 L CB -0.127 41.871 42.059 -0.102 0.000 0.906 162 L HN 0.104 nan 8.230 nan 0.000 0.436 163 L N -1.331 119.880 121.223 -0.020 0.000 2.093 163 L HA -0.208 4.132 4.340 0.001 0.000 0.208 163 L C 2.647 179.597 176.870 0.133 0.000 1.085 163 L CA 0.887 55.756 54.840 0.048 0.000 0.755 163 L CB -0.388 41.677 42.059 0.010 0.000 0.904 163 L HN 0.174 nan 8.230 nan 0.000 0.435 164 S N -0.627 115.121 115.700 0.079 0.000 2.354 164 S HA -0.220 4.251 4.470 0.001 0.000 0.219 164 S C 1.993 176.668 174.600 0.125 0.000 1.035 164 S CA 2.043 60.312 58.200 0.115 0.000 1.037 164 S CB -0.356 62.889 63.200 0.075 0.000 0.956 164 S HN 0.466 nan 8.310 nan 0.000 0.428 165 T N 2.028 116.625 114.554 0.071 0.000 2.620 165 T HA -0.216 4.135 4.350 0.001 0.000 0.267 165 T C 1.447 176.203 174.700 0.093 0.000 1.044 165 T CA 1.900 64.034 62.100 0.057 0.000 1.161 165 T CB -0.734 68.154 68.868 0.033 0.000 0.862 165 T HN 0.480 nan 8.240 nan 0.000 0.438 166 F N 2.115 122.078 119.950 0.021 0.000 2.095 166 F HA -0.166 4.362 4.527 0.001 0.000 0.298 166 F C 2.195 178.049 175.800 0.090 0.000 1.104 166 F CA 1.086 59.113 58.000 0.045 0.000 1.232 166 F CB -0.525 38.497 39.000 0.037 0.000 0.987 166 F HN -0.039 nan 8.300 nan 0.000 0.475 167 V N 0.019 120.037 119.914 0.174 0.000 2.515 167 V HA -0.251 3.869 4.120 0.001 0.000 0.250 167 V C 2.235 178.272 176.094 -0.096 0.000 1.058 167 V CA 2.144 64.524 62.300 0.132 0.000 1.064 167 V CB -1.303 30.751 31.823 0.385 0.000 0.675 167 V HN 0.463 nan 8.190 nan 0.000 0.461 168 T N 0.842 115.330 114.554 -0.110 0.000 2.701 168 T HA -0.114 4.236 4.350 0.001 0.000 0.263 168 T C 2.193 176.674 174.700 -0.364 0.000 1.040 168 T CA 1.634 63.524 62.100 -0.350 0.000 1.147 168 T CB -0.528 68.244 68.868 -0.160 0.000 0.865 168 T HN 0.547 nan 8.240 nan 0.000 0.426 169 A N 1.940 124.617 122.820 -0.238 0.000 1.892 169 A HA -0.211 4.110 4.320 0.001 0.000 0.218 169 A C 2.320 179.747 177.584 -0.262 0.000 1.188 169 A CA 1.637 53.544 52.037 -0.216 0.000 0.631 169 A CB -0.630 18.280 19.000 -0.150 0.000 0.822 169 A HN 0.324 nan 8.150 nan 0.000 0.447 170 E N -0.293 119.696 120.200 -0.352 0.000 2.070 170 E HA -0.198 4.152 4.350 0.001 0.000 0.197 170 E C 2.321 178.765 176.600 -0.261 0.000 1.004 170 E CA 1.521 57.724 56.400 -0.328 0.000 0.805 170 E CB -0.574 28.880 29.700 -0.410 0.000 0.744 170 E HN 0.586 nan 8.360 nan 0.000 0.451 171 A N 0.485 123.116 122.820 -0.315 0.000 1.970 171 A HA -0.088 4.233 4.320 0.001 0.000 0.216 171 A C 2.201 179.642 177.584 -0.238 0.000 1.170 171 A CA 0.708 52.576 52.037 -0.282 0.000 0.645 171 A CB -0.435 18.341 19.000 -0.373 0.000 0.816 171 A HN 0.215 nan 8.150 nan 0.000 0.447 172 L N 0.396 121.455 121.223 -0.273 0.000 1.971 172 L HA -0.211 4.129 4.340 0.001 0.000 0.215 172 L C 2.431 179.225 176.870 -0.128 0.000 1.072 172 L CA 2.815 57.542 54.840 -0.188 0.000 0.758 172 L CB -0.785 41.163 42.059 -0.184 0.000 0.889 172 L HN 0.572 nan 8.230 nan 0.000 0.433 173 E N -0.727 119.396 120.200 -0.128 0.000 2.070 173 E HA -0.307 4.043 4.350 0.001 0.000 0.197 173 E C 2.228 178.784 176.600 -0.075 0.000 1.004 173 E CA 2.063 58.410 56.400 -0.088 0.000 0.805 173 E CB -0.473 29.174 29.700 -0.088 0.000 0.744 173 E HN 0.602 nan 8.360 nan 0.000 0.451 174 Q N -0.130 119.612 119.800 -0.096 0.000 2.030 174 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 174 Q C 2.280 178.246 176.000 -0.056 0.000 0.986 174 Q CA 2.437 58.194 55.803 -0.075 0.000 0.843 174 Q CB -0.286 28.393 28.738 -0.098 0.000 0.904 174 Q HN 0.511 nan 8.270 nan 0.000 0.420 175 S N -0.462 115.200 115.700 -0.063 0.000 2.400 175 S HA -0.162 4.308 4.470 0.001 0.000 0.232 175 S C 1.960 176.539 174.600 -0.034 0.000 1.025 175 S CA 1.440 59.615 58.200 -0.042 0.000 0.993 175 S CB -0.457 62.718 63.200 -0.042 0.000 0.808 175 S HN 0.316 nan 8.310 nan 0.000 0.478 176 S N 1.673 117.350 115.700 -0.039 0.000 2.447 176 S HA -0.013 4.458 4.470 0.001 0.000 0.233 176 S C 1.841 176.435 174.600 -0.010 0.000 1.006 176 S CA 0.315 58.498 58.200 -0.027 0.000 0.957 176 S CB -0.386 62.798 63.200 -0.028 0.000 0.773 176 S HN 0.536 nan 8.310 nan 0.000 0.507 177 R N 1.166 121.661 120.500 -0.007 0.000 2.276 177 R HA 0.178 4.518 4.340 0.001 0.000 0.203 177 R C 0.544 176.845 176.300 0.002 0.000 1.017 177 R CA 0.265 56.370 56.100 0.007 0.000 1.010 177 R CB -0.828 29.475 30.300 0.005 0.000 0.900 177 R HN 0.444 nan 8.270 nan 0.000 0.469 178 N N 0.156 118.851 118.700 -0.009 0.000 2.829 178 N HA -0.095 4.646 4.740 0.001 0.000 0.250 178 N C -2.249 173.255 175.510 -0.010 0.000 1.090 178 N CA 0.699 53.743 53.050 -0.010 0.000 0.781 178 N CB -0.638 37.844 38.487 -0.009 0.000 1.124 178 N HN 0.322 nan 8.380 nan 0.000 0.559 179 P HA 0.663 nan 4.420 nan 0.000 0.325 179 P C 1.018 178.308 177.300 -0.016 0.000 1.298 179 P CA 1.016 64.108 63.100 -0.013 0.000 0.771 179 P CB 0.724 32.416 31.700 -0.014 0.000 1.389 180 G N -1.521 107.267 108.800 -0.019 0.000 2.792 180 G HA2 -0.162 3.799 3.960 0.001 0.000 0.201 180 G HA3 -0.162 3.799 3.960 0.001 0.000 0.201 180 G C 0.449 175.335 174.900 -0.023 0.000 1.322 180 G CA 0.338 45.425 45.100 -0.023 0.000 0.910 180 G HN 0.927 nan 8.290 nan 0.000 0.535 189 G N 0.632 109.472 108.800 0.066 0.000 2.591 189 G HA2 -0.048 3.912 3.960 0.001 0.000 0.218 189 G HA3 -0.048 3.912 3.960 0.001 0.000 0.218 189 G C 1.280 176.213 174.900 0.055 0.000 1.113 189 G CA 1.846 46.979 45.100 0.054 0.000 0.740 189 G HN 0.678 nan 8.290 nan 0.000 0.569 190 V N 0.038 119.996 119.914 0.073 0.000 2.323 190 V HA -0.089 4.032 4.120 0.001 0.000 0.244 190 V C 2.228 178.389 176.094 0.113 0.000 1.041 190 V CA 1.601 63.945 62.300 0.074 0.000 1.025 190 V CB -0.712 31.154 31.823 0.070 0.000 0.656 190 V HN 0.375 nan 8.190 nan 0.000 0.451 191 F N 1.787 121.734 119.950 -0.005 0.000 2.046 191 F HA -0.186 4.341 4.527 0.001 0.000 0.297 191 F C 2.339 178.140 175.800 0.003 0.000 1.123 191 F CA 1.545 59.540 58.000 -0.009 0.000 1.199 191 F CB -0.908 38.082 39.000 -0.018 0.000 0.972 191 F HN 0.066 nan 8.300 nan 0.000 0.474 192 A N 0.415 123.169 122.820 -0.110 0.000 1.859 192 A HA -0.333 3.987 4.320 0.001 0.000 0.217 192 A C 1.947 179.455 177.584 -0.128 0.000 1.198 192 A CA 2.333 54.252 52.037 -0.196 0.000 0.629 192 A CB -1.674 17.305 19.000 -0.035 0.000 0.830 192 A HN 0.629 nan 8.150 nan 0.000 0.446 193 D N -1.104 119.272 120.400 -0.039 0.000 2.220 193 D HA -0.293 4.348 4.640 0.001 0.000 0.198 193 D C 1.892 178.182 176.300 -0.017 0.000 1.001 193 D CA 1.911 55.904 54.000 -0.011 0.000 0.875 193 D CB -0.263 40.528 40.800 -0.016 0.000 0.921 193 D HN 0.639 nan 8.370 nan 0.000 0.454 194 Q N -1.047 118.708 119.800 -0.075 0.000 2.451 194 Q HA 0.015 4.355 4.340 0.001 0.000 0.206 194 Q C 1.533 177.461 176.000 -0.119 0.000 0.947 194 Q CA 0.122 55.882 55.803 -0.071 0.000 0.937 194 Q CB 0.120 28.828 28.738 -0.050 0.000 1.025 194 Q HN 0.392 nan 8.270 nan 0.000 0.511 195 L N -0.371 120.725 121.223 -0.212 0.000 2.513 195 L HA 0.016 4.356 4.340 0.001 0.000 0.222 195 L C 2.020 178.879 176.870 -0.018 0.000 1.096 195 L CA 0.752 55.482 54.840 -0.183 0.000 0.857 195 L CB -0.109 41.726 42.059 -0.374 0.000 1.026 195 L HN 0.258 nan 8.230 nan 0.000 0.469 196 H N -0.611 118.411 119.070 -0.079 0.000 2.317 196 H HA 0.015 4.571 4.556 0.001 0.000 0.304 196 H C 1.880 177.196 175.328 -0.019 0.000 1.067 196 H CA 1.474 57.495 56.048 -0.045 0.000 1.352 196 H CB -0.233 29.501 29.762 -0.048 0.000 1.398 196 H HN 0.322 nan 8.280 nan 0.000 0.510 197 G N -0.008 108.905 108.800 0.188 0.000 2.553 197 G HA2 -0.367 3.593 3.960 0.001 0.000 0.218 197 G HA3 -0.367 3.593 3.960 0.001 0.000 0.218 197 G C 1.804 176.766 174.900 0.103 0.000 1.195 197 G CA 1.171 46.341 45.100 0.116 0.000 0.779 197 G HN 0.544 nan 8.290 nan 0.000 0.577 198 Y N 0.986 121.274 120.300 -0.021 0.000 2.040 198 Y HA -0.202 4.349 4.550 0.001 0.000 0.275 198 Y C 2.784 178.645 175.900 -0.064 0.000 1.171 198 Y CA 1.987 60.058 58.100 -0.049 0.000 1.123 198 Y CB -0.343 38.073 38.460 -0.074 0.000 0.963 198 Y HN 0.134 nan 8.280 nan 0.000 0.493 199 L N 0.246 121.441 121.223 -0.047 0.000 2.042 199 L HA -0.288 4.053 4.340 0.001 0.000 0.210 199 L C 2.852 179.635 176.870 -0.146 0.000 1.076 199 L CA 1.976 56.722 54.840 -0.156 0.000 0.749 199 L CB -1.026 40.971 42.059 -0.103 0.000 0.893 199 L HN 0.329 nan 8.230 nan 0.000 0.432 200 K N -0.724 119.643 120.400 -0.055 0.000 2.152 200 K HA -0.137 4.184 4.320 0.001 0.000 0.206 200 K C 1.871 178.446 176.600 -0.042 0.000 1.048 200 K CA 1.983 58.267 56.287 -0.006 0.000 0.933 200 K CB -1.000 31.557 32.500 0.094 0.000 0.721 200 K HN 0.342 nan 8.250 nan 0.000 0.447 201 S N 0.283 115.924 115.700 -0.099 0.000 2.634 201 S HA 0.255 4.726 4.470 0.001 0.000 0.221 201 S C 0.032 174.537 174.600 -0.158 0.000 0.952 201 S CA -0.493 57.642 58.200 -0.108 0.000 0.930 201 S CB -0.323 62.819 63.200 -0.097 0.000 0.780 201 S HN 0.330 nan 8.310 nan 0.000 0.498 202 L N 3.117 124.227 121.223 -0.189 0.000 2.473 202 L HA 0.276 4.617 4.340 0.001 0.000 0.268 202 L C -1.908 174.977 176.870 0.026 0.000 1.215 202 L CA -1.955 52.791 54.840 -0.156 0.000 0.823 202 L CB -0.653 41.263 42.059 -0.239 0.000 1.099 202 L HN 0.006 nan 8.230 nan 0.000 0.483 203 P HA 0.011 nan 4.420 nan 0.000 0.261 203 P C -0.014 177.376 177.300 0.150 0.000 1.203 203 P CA -0.014 63.166 63.100 0.134 0.000 0.767 203 P CB 0.512 32.302 31.700 0.149 0.000 0.785 204 A N 4.260 127.125 122.820 0.077 0.000 1.978 204 A HA -0.159 4.162 4.320 0.001 0.000 0.220 204 A C 1.892 179.497 177.584 0.034 0.000 1.170 204 A CA 2.097 54.172 52.037 0.062 0.000 0.636 204 A CB -1.315 17.707 19.000 0.036 0.000 0.810 204 A HN 0.546 nan 8.150 nan 0.000 0.448 205 T N -0.750 113.804 114.554 -0.001 0.000 2.896 205 T HA -0.029 4.321 4.350 0.001 0.000 0.263 205 T C 2.002 176.627 174.700 -0.126 0.000 1.050 205 T CA 1.410 63.482 62.100 -0.048 0.000 1.140 205 T CB -0.169 68.670 68.868 -0.049 0.000 0.877 205 T HN 0.431 nan 8.240 nan 0.000 0.457 206 S N 0.730 116.299 115.700 -0.217 0.000 2.470 206 S HA 0.220 4.690 4.470 0.001 0.000 0.225 206 S C 0.315 174.376 174.600 -0.900 0.000 1.006 206 S CA 0.295 58.146 58.200 -0.582 0.000 0.934 206 S CB -0.137 62.601 63.200 -0.770 0.000 0.778 206 S HN 0.521 nan 8.310 nan 0.000 0.517 207 F N 0.954 120.895 119.950 -0.015 0.000 2.576 207 F HA 0.331 4.858 4.527 0.001 0.000 0.365 207 F C -1.945 173.853 175.800 -0.005 0.000 1.506 207 F CA -1.954 56.038 58.000 -0.013 0.000 1.113 207 F CB 0.913 39.897 39.000 -0.027 0.000 1.293 207 F HN -0.039 nan 8.300 nan 0.000 0.540 208 P HA -0.199 nan 4.420 nan 0.000 0.214 208 P C 1.069 178.435 177.300 0.110 0.000 1.163 208 P CA 1.656 64.799 63.100 0.072 0.000 0.883 208 P CB 0.340 32.050 31.700 0.017 0.000 0.788 209 N N -0.510 118.253 118.700 0.104 0.000 2.104 209 N HA -0.117 4.623 4.740 0.001 0.000 0.190 209 N C 1.783 177.359 175.510 0.109 0.000 1.024 209 N CA 1.060 54.183 53.050 0.121 0.000 0.853 209 N CB -0.458 38.083 38.487 0.091 0.000 1.008 209 N HN 0.055 nan 8.380 nan 0.000 0.424 210 L N 1.041 122.329 121.223 0.108 0.000 2.046 210 L HA -0.081 4.260 4.340 0.001 0.000 0.208 210 L C 2.408 179.296 176.870 0.029 0.000 1.077 210 L CA 0.930 55.805 54.840 0.057 0.000 0.747 210 L CB -1.061 41.037 42.059 0.064 0.000 0.896 210 L HN -0.055 nan 8.230 nan 0.000 0.432 211 V N -0.789 119.171 119.914 0.076 0.000 2.255 211 V HA -0.350 3.770 4.120 0.001 0.000 0.247 211 V C 2.605 178.744 176.094 0.074 0.000 1.051 211 V CA 2.116 64.452 62.300 0.061 0.000 1.018 211 V CB -0.634 31.240 31.823 0.085 0.000 0.641 211 V HN 0.597 nan 8.190 nan 0.000 0.445 212 H N -0.217 118.859 119.070 0.010 0.000 2.421 212 H HA -0.032 4.525 4.556 0.001 0.000 0.298 212 H C 1.448 176.773 175.328 -0.004 0.000 1.087 212 H CA 1.572 57.625 56.048 0.007 0.000 1.330 212 H CB -0.146 29.622 29.762 0.011 0.000 1.388 212 H HN 0.408 nan 8.280 nan 0.000 0.526 213 L N 0.124 121.257 121.223 -0.149 0.000 2.791 213 L HA 0.353 4.694 4.340 0.001 0.000 0.239 213 L C 2.194 178.953 176.870 -0.186 0.000 1.203 213 L CA 0.276 54.990 54.840 -0.210 0.000 1.002 213 L CB 0.054 42.041 42.059 -0.119 0.000 1.295 213 L HN 0.304 nan 8.230 nan 0.000 0.504 214 A N 0.818 123.517 122.820 -0.201 0.000 1.917 214 A HA -0.170 4.151 4.320 0.001 0.000 0.219 214 A C 2.305 179.528 177.584 -0.602 0.000 1.182 214 A CA 2.190 54.009 52.037 -0.364 0.000 0.633 214 A CB -0.863 17.933 19.000 -0.339 0.000 0.819 214 A HN 0.470 nan 8.150 nan 0.000 0.448 215 G N -0.448 108.114 108.800 -0.397 0.000 2.496 215 G HA2 -0.034 3.926 3.960 0.001 0.000 0.214 215 G HA3 -0.034 3.926 3.960 0.001 0.000 0.214 215 G C -0.374 174.464 174.900 -0.104 0.000 1.234 215 G CA 1.027 46.024 45.100 -0.171 0.000 0.807 215 G HN 0.473 nan 8.290 nan 0.000 0.543 216 P HA -0.045 nan 4.420 nan 0.000 0.222 216 P C 1.493 178.758 177.300 -0.058 0.000 1.142 216 P CA 0.838 63.905 63.100 -0.055 0.000 0.788 216 P CB 0.009 31.671 31.700 -0.064 0.000 0.767 217 I N -1.497 119.016 120.570 -0.095 0.000 2.385 217 I HA -0.116 4.055 4.170 0.001 0.000 0.244 217 I C 2.325 178.398 176.117 -0.072 0.000 1.089 217 I CA 1.621 62.875 61.300 -0.076 0.000 1.410 217 I CB -0.926 37.021 38.000 -0.088 0.000 1.117 217 I HN 0.069 nan 8.210 nan 0.000 0.429 218 T N -0.701 113.785 114.554 -0.114 0.000 2.612 218 T HA -0.022 4.329 4.350 0.001 0.000 0.251 218 T C 1.047 175.725 174.700 -0.036 0.000 1.090 218 T CA 0.580 62.623 62.100 -0.094 0.000 1.198 218 T CB -0.871 67.921 68.868 -0.127 0.000 0.878 218 T HN 0.316 nan 8.240 nan 0.000 0.401 219 S N 1.543 117.246 115.700 0.005 0.000 2.554 219 S HA 0.688 5.159 4.470 0.001 0.000 0.278 219 S C -0.681 173.933 174.600 0.024 0.000 1.242 219 S CA -0.975 57.244 58.200 0.032 0.000 1.051 219 S CB 0.895 64.137 63.200 0.069 0.000 0.986 219 S HN 0.504 nan 8.310 nan 0.000 0.502 220 L N 1.964 123.201 121.223 0.023 0.000 2.614 220 L HA 0.295 4.635 4.340 0.001 0.000 0.264 220 L C -0.986 175.901 176.870 0.029 0.000 0.940 220 L CA -0.558 54.297 54.840 0.026 0.000 0.903 220 L CB 2.079 44.152 42.059 0.024 0.000 1.306 220 L HN 0.900 nan 8.230 nan 0.000 0.410 221 D N 1.356 121.775 120.400 0.031 0.000 2.658 221 D HA -0.072 4.568 4.640 0.001 0.000 0.230 221 D C 1.089 177.414 176.300 0.042 0.000 1.118 221 D CA 0.671 54.691 54.000 0.033 0.000 0.848 221 D CB 1.127 41.948 40.800 0.035 0.000 1.160 221 D HN 0.490 nan 8.370 nan 0.000 0.497 222 S N 2.867 118.586 115.700 0.031 0.000 2.368 222 S HA -0.162 4.308 4.470 0.001 0.000 0.224 222 S C 1.260 175.900 174.600 0.067 0.000 1.029 222 S CA 0.880 59.098 58.200 0.030 0.000 0.988 222 S CB -0.124 63.072 63.200 -0.008 0.000 0.838 222 S HN 0.621 nan 8.310 nan 0.000 0.462 223 D N 0.974 121.411 120.400 0.062 0.000 2.218 223 D HA -0.045 4.595 4.640 0.001 0.000 0.204 223 D C 2.089 178.479 176.300 0.150 0.000 0.976 223 D CA 0.688 54.751 54.000 0.104 0.000 0.853 223 D CB -0.163 40.678 40.800 0.068 0.000 0.939 223 D HN 0.052 nan 8.370 nan 0.000 0.481 224 R N 1.271 121.836 120.500 0.110 0.000 2.073 224 R HA -0.000 4.341 4.340 0.001 0.000 0.229 224 R C 2.097 178.476 176.300 0.131 0.000 1.120 224 R CA 0.958 57.120 56.100 0.102 0.000 0.967 224 R CB -0.387 29.954 30.300 0.067 0.000 0.862 224 R HN 0.327 nan 8.270 nan 0.000 0.436 225 R N -1.199 119.385 120.500 0.140 0.000 2.189 225 R HA -0.087 4.254 4.340 0.001 0.000 0.223 225 R C 1.913 178.379 176.300 0.277 0.000 1.092 225 R CA 1.234 57.429 56.100 0.160 0.000 0.989 225 R CB -0.691 29.677 30.300 0.112 0.000 0.876 225 R HN 0.156 nan 8.270 nan 0.000 0.457 226 F N 2.329 122.359 119.950 0.134 0.000 2.147 226 F HA 0.060 4.588 4.527 0.001 0.000 0.291 226 F C 2.152 178.098 175.800 0.243 0.000 1.093 226 F CA 1.089 59.233 58.000 0.240 0.000 1.263 226 F CB -0.018 39.065 39.000 0.138 0.000 1.036 226 F HN -0.126 nan 8.300 nan 0.000 0.481 227 E N 0.705 120.986 120.200 0.134 0.000 2.160 227 E HA -0.195 4.155 4.350 0.001 0.000 0.195 227 E C 2.498 179.061 176.600 -0.063 0.000 0.991 227 E CA 1.055 57.437 56.400 -0.031 0.000 0.810 227 E CB -0.673 29.058 29.700 0.052 0.000 0.742 227 E HN 0.453 nan 8.360 nan 0.000 0.466 228 L N 0.004 121.234 121.223 0.012 0.000 2.017 228 L HA -0.121 4.220 4.340 0.001 0.000 0.208 228 L C 2.430 179.261 176.870 -0.065 0.000 1.073 228 L CA 1.472 56.309 54.840 -0.005 0.000 0.745 228 L CB -0.595 41.489 42.059 0.042 0.000 0.894 228 L HN 0.198 nan 8.230 nan 0.000 0.432 229 G N -0.894 107.876 108.800 -0.049 0.000 2.448 229 G HA2 -0.148 3.812 3.960 0.001 0.000 0.218 229 G HA3 -0.148 3.812 3.960 0.001 0.000 0.218 229 G C 1.611 176.110 174.900 -0.667 0.000 1.135 229 G CA 0.073 45.023 45.100 -0.249 0.000 0.784 229 G HN 0.177 nan 8.290 nan 0.000 0.543 230 L N -0.018 120.835 121.223 -0.618 0.000 1.973 230 L HA -0.051 4.289 4.340 0.001 0.000 0.208 230 L C 2.888 179.541 176.870 -0.361 0.000 1.073 230 L CA 1.953 56.426 54.840 -0.612 0.000 0.746 230 L CB -0.256 41.469 42.059 -0.556 0.000 0.891 230 L HN 0.276 nan 8.230 nan 0.000 0.433 231 E N 0.728 120.784 120.200 -0.240 0.000 2.048 231 E HA -0.281 4.070 4.350 0.001 0.000 0.202 231 E C 1.861 178.383 176.600 -0.130 0.000 1.021 231 E CA 2.104 58.418 56.400 -0.142 0.000 0.825 231 E CB -0.533 29.113 29.700 -0.090 0.000 0.756 231 E HN 0.471 nan 8.360 nan 0.000 0.454 232 I N 0.419 120.905 120.570 -0.140 0.000 2.068 232 I HA -0.350 3.820 4.170 0.001 0.000 0.238 232 I C 2.546 178.596 176.117 -0.111 0.000 1.046 232 I CA 1.865 63.102 61.300 -0.105 0.000 1.306 232 I CB -0.462 37.486 38.000 -0.087 0.000 1.023 232 I HN 0.198 nan 8.210 nan 0.000 0.399 233 I N 0.324 120.782 120.570 -0.187 0.000 2.163 233 I HA -0.309 3.862 4.170 0.001 0.000 0.243 233 I C 2.562 178.630 176.117 -0.082 0.000 1.085 233 I CA 1.744 62.956 61.300 -0.146 0.000 1.347 233 I CB -0.516 37.346 38.000 -0.230 0.000 1.044 233 I HN 0.219 nan 8.210 nan 0.000 0.408 234 I N 1.249 121.753 120.570 -0.109 0.000 2.091 234 I HA -0.351 3.820 4.170 0.001 0.000 0.239 234 I C 2.912 179.059 176.117 0.049 0.000 1.061 234 I CA 1.733 63.018 61.300 -0.025 0.000 1.317 234 I CB -0.576 37.384 38.000 -0.067 0.000 1.031 234 I HN 0.213 nan 8.210 nan 0.000 0.401 235 A N 0.903 123.729 122.820 0.012 0.000 1.917 235 A HA -0.205 4.115 4.320 0.001 0.000 0.219 235 A C 2.434 180.031 177.584 0.021 0.000 1.182 235 A CA 2.178 54.229 52.037 0.022 0.000 0.633 235 A CB -1.608 17.392 19.000 0.000 0.000 0.819 235 A HN 0.524 nan 8.150 nan 0.000 0.448 236 G N -0.331 108.473 108.800 0.007 0.000 2.446 236 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 236 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 236 G C 1.570 176.486 174.900 0.027 0.000 1.168 236 G CA 1.103 46.209 45.100 0.011 0.000 0.771 236 G HN 0.450 nan 8.290 nan 0.000 0.551 237 L N -0.192 121.060 121.223 0.049 0.000 2.056 237 L HA 0.035 4.376 4.340 0.001 0.000 0.207 237 L C 2.919 179.816 176.870 0.045 0.000 1.078 237 L CA 0.402 55.284 54.840 0.070 0.000 0.749 237 L CB -0.337 41.810 42.059 0.146 0.000 0.901 237 L HN 0.183 nan 8.230 nan 0.000 0.433 238 L N -0.416 120.845 121.223 0.063 0.000 2.042 238 L HA -0.256 4.084 4.340 0.001 0.000 0.210 238 L C 2.839 179.696 176.870 -0.021 0.000 1.076 238 L CA 1.334 56.177 54.840 0.005 0.000 0.749 238 L CB -0.606 41.478 42.059 0.042 0.000 0.893 238 L HN 0.288 nan 8.230 nan 0.000 0.432 239 A N 0.001 122.820 122.820 -0.002 0.000 1.933 239 A HA -0.155 4.166 4.320 0.001 0.000 0.218 239 A C 2.343 179.923 177.584 -0.007 0.000 1.175 239 A CA 1.677 53.711 52.037 -0.005 0.000 0.628 239 A CB -1.151 17.850 19.000 0.003 0.000 0.814 239 A HN 0.479 nan 8.150 nan 0.000 0.444 240 G N -0.600 108.197 108.800 -0.006 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 1.669 176.558 174.900 -0.018 0.000 1.135 240 G CA 1.370 46.467 45.100 -0.005 0.000 0.767 240 G HN 0.773 nan 8.290 nan 0.000 0.550 241 A N 0.150 122.936 122.820 -0.058 0.000 1.877 241 A HA 0.392 4.712 4.320 0.001 0.000 0.216 241 A C 2.203 179.764 177.584 -0.038 0.000 1.186 241 A CA 1.867 53.857 52.037 -0.079 0.000 0.620 241 A CB -1.011 17.893 19.000 -0.160 0.000 0.822 241 A HN 1.774 nan 8.150 nan 0.000 0.443 242 G N -1.849 106.930 108.800 -0.035 0.000 2.550 242 G HA2 0.071 4.032 3.960 0.001 0.000 0.277 242 G HA3 0.071 4.032 3.960 0.001 0.000 0.277 242 G C 0.386 175.267 174.900 -0.030 0.000 1.190 242 G CA 1.127 46.214 45.100 -0.022 0.000 0.971 242 G HN 1.526 nan 8.290 nan 0.000 0.559 243 E N 0.000 120.188 120.200 -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