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 1ku2_1_B DATA FIRST_RESID 93 DATA SEQUENCE SDPVRQYLHE IGQVPLLTLE EEIDLARKVE EGMEAIKKLS EATGLDQELI DATA SEQUENCE REVVRAKILG TARIQKIPGL KEKPDPKTVE EVDGKLKSLP KELKRYLHIA DATA SEQUENCE REGEAARQHL IEANLRLVVS IAKKYTGRGL SFLDLIQEGN QGLIRAVEKF DATA SEQUENCE EYKRRFKFST YATWWIRQAI NRAIADQART IRIPVHMVET INKLSRTARQ DATA SEQUENCE LQQELGREPS YEEIAEAMGP GWDAKRVEET LKIAQEPVSL 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 93 S HA 0.000 nan 4.470 nan 0.000 0.327 93 S C 0.000 174.650 174.600 0.083 0.000 1.055 93 S CA 0.000 58.245 58.200 0.075 0.000 1.107 93 S CB 0.000 63.228 63.200 0.048 0.000 0.593 94 D N -1.039 119.396 120.400 0.058 0.000 3.364 94 D HA -0.165 4.474 4.640 -0.001 0.000 0.237 94 D C -2.093 174.244 176.300 0.062 0.000 1.750 94 D CA 1.157 55.188 54.000 0.051 0.000 1.121 94 D CB -2.023 38.803 40.800 0.043 0.000 0.767 94 D HN 0.342 nan 8.370 nan 0.000 0.926 95 P HA 0.033 nan 4.420 nan 0.000 0.225 95 P C 1.764 179.126 177.300 0.103 0.000 1.148 95 P CA 1.034 64.172 63.100 0.064 0.000 0.779 95 P CB 0.044 31.765 31.700 0.035 0.000 0.780 96 V N -0.146 119.830 119.914 0.103 0.000 2.343 96 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 96 V C 2.576 178.801 176.094 0.218 0.000 1.051 96 V CA 1.746 64.139 62.300 0.154 0.000 1.036 96 V CB -0.826 31.096 31.823 0.164 0.000 0.654 96 V HN 0.106 nan 8.190 nan 0.000 0.451 97 R N -0.371 120.228 120.500 0.166 0.000 2.120 97 R HA -0.234 4.105 4.340 -0.001 0.000 0.234 97 R C 2.309 178.699 176.300 0.150 0.000 1.123 97 R CA 1.824 58.012 56.100 0.147 0.000 0.975 97 R CB -0.088 30.270 30.300 0.097 0.000 0.866 97 R HN 0.472 nan 8.270 nan 0.000 0.446 98 Q N -0.842 119.046 119.800 0.146 0.000 2.137 98 Q HA -0.148 4.192 4.340 -0.001 0.000 0.198 98 Q C 1.553 177.672 176.000 0.197 0.000 0.960 98 Q CA 1.368 57.262 55.803 0.151 0.000 0.847 98 Q CB -0.309 28.496 28.738 0.112 0.000 0.915 98 Q HN 0.445 nan 8.270 nan 0.000 0.448 99 Y N 0.259 120.599 120.300 0.067 0.000 2.089 99 Y HA -0.174 4.376 4.550 -0.001 0.000 0.282 99 Y C 1.579 177.508 175.900 0.048 0.000 1.139 99 Y CA 1.702 59.826 58.100 0.040 0.000 1.123 99 Y CB -0.352 38.112 38.460 0.006 0.000 0.980 99 Y HN 0.098 nan 8.280 nan 0.000 0.493 100 L N -0.334 120.927 121.223 0.064 0.000 2.129 100 L HA -0.295 4.044 4.340 -0.001 0.000 0.212 100 L C 2.449 179.291 176.870 -0.047 0.000 1.087 100 L CA 1.985 56.807 54.840 -0.031 0.000 0.757 100 L CB -0.856 41.279 42.059 0.125 0.000 0.896 100 L HN 0.393 nan 8.230 nan 0.000 0.434 101 H N 0.066 119.110 119.070 -0.043 0.000 2.363 101 H HA -0.116 4.439 4.556 -0.001 0.000 0.301 101 H C 2.165 177.453 175.328 -0.067 0.000 1.074 101 H CA 1.682 57.709 56.048 -0.035 0.000 1.354 101 H CB 0.209 29.970 29.762 -0.002 0.000 1.397 101 H HN 0.268 nan 8.280 nan 0.000 0.516 102 E N 0.278 120.389 120.200 -0.150 0.000 2.007 102 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 102 E C 2.381 178.827 176.600 -0.257 0.000 0.999 102 E CA 1.562 57.845 56.400 -0.195 0.000 0.811 102 E CB -0.187 29.461 29.700 -0.085 0.000 0.762 102 E HN 0.729 nan 8.360 nan 0.000 0.450 103 I N -1.438 118.934 120.570 -0.330 0.000 2.657 103 I HA -0.083 4.087 4.170 -0.001 0.000 0.261 103 I C 2.062 178.054 176.117 -0.208 0.000 1.212 103 I CA 1.427 62.551 61.300 -0.293 0.000 1.453 103 I CB -0.562 37.185 38.000 -0.421 0.000 1.092 103 I HN -0.018 nan 8.210 nan 0.000 0.452 104 G N 0.792 109.461 108.800 -0.219 0.000 2.509 104 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.218 104 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.218 104 G C 1.386 176.194 174.900 -0.153 0.000 1.124 104 G CA 0.188 45.190 45.100 -0.163 0.000 0.776 104 G HN 0.615 nan 8.290 nan 0.000 0.547 105 Q N -0.111 119.578 119.800 -0.185 0.000 2.201 105 Q HA 0.265 4.604 4.340 -0.001 0.000 0.217 105 Q C -0.542 175.404 176.000 -0.089 0.000 0.860 105 Q CA -0.272 55.449 55.803 -0.137 0.000 0.984 105 Q CB 1.391 30.031 28.738 -0.164 0.000 1.095 105 Q HN 0.222 nan 8.270 nan 0.000 0.477 106 V N 2.658 122.523 119.914 -0.082 0.000 2.370 106 V HA 0.290 4.409 4.120 -0.001 0.000 0.279 106 V C -2.114 173.957 176.094 -0.038 0.000 1.029 106 V CA -1.932 60.338 62.300 -0.050 0.000 0.870 106 V CB 1.159 32.953 31.823 -0.048 0.000 0.984 106 V HN 0.129 nan 8.190 nan 0.000 0.451 107 P HA 0.281 nan 4.420 nan 0.000 0.272 107 P C -0.423 176.868 177.300 -0.015 0.000 1.223 107 P CA -0.385 62.702 63.100 -0.022 0.000 0.784 107 P CB 0.568 32.254 31.700 -0.023 0.000 0.923 108 L N 1.980 123.197 121.223 -0.011 0.000 2.417 108 L HA 0.246 4.585 4.340 -0.001 0.000 0.268 108 L C 0.712 177.580 176.870 -0.003 0.000 1.158 108 L CA -0.420 54.418 54.840 -0.002 0.000 0.819 108 L CB 0.068 42.128 42.059 0.002 0.000 1.112 108 L HN 0.241 nan 8.230 nan 0.000 0.458 109 L N 1.195 122.420 121.223 0.003 0.000 2.469 109 L HA 0.464 4.803 4.340 -0.001 0.000 0.253 109 L C 0.446 177.323 176.870 0.010 0.000 1.143 109 L CA -0.496 54.344 54.840 -0.001 0.000 0.804 109 L CB 1.503 43.559 42.059 -0.005 0.000 1.214 109 L HN 0.662 nan 8.230 nan 0.000 0.476 110 T N -2.208 112.353 114.554 0.011 0.000 2.932 110 T HA 0.280 4.630 4.350 -0.001 0.000 0.289 110 T C 0.627 175.351 174.700 0.039 0.000 1.039 110 T CA -0.802 61.312 62.100 0.023 0.000 1.024 110 T CB 1.733 70.612 68.868 0.019 0.000 1.090 110 T HN 0.436 nan 8.240 nan 0.000 0.496 111 L N 0.748 122.004 121.223 0.055 0.000 2.051 111 L HA -0.106 4.233 4.340 -0.001 0.000 0.214 111 L C 2.431 179.355 176.870 0.090 0.000 1.076 111 L CA 2.198 57.090 54.840 0.087 0.000 0.758 111 L CB -1.002 41.116 42.059 0.098 0.000 0.890 111 L HN 0.898 nan 8.230 nan 0.000 0.433 112 E N 0.030 120.269 120.200 0.064 0.000 2.051 112 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 112 E C 2.106 178.729 176.600 0.037 0.000 0.991 112 E CA 1.818 58.250 56.400 0.054 0.000 0.799 112 E CB -0.175 29.546 29.700 0.036 0.000 0.748 112 E HN 0.691 nan 8.360 nan 0.000 0.449 113 E N 0.082 120.294 120.200 0.019 0.000 2.051 113 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 113 E C 2.114 178.706 176.600 -0.013 0.000 0.991 113 E CA 1.205 57.600 56.400 -0.008 0.000 0.799 113 E CB -0.162 29.525 29.700 -0.021 0.000 0.748 113 E HN 0.393 nan 8.360 nan 0.000 0.449 114 E N 1.004 121.207 120.200 0.005 0.000 2.023 114 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 114 E C 2.231 178.850 176.600 0.033 0.000 1.003 114 E CA 1.138 57.523 56.400 -0.026 0.000 0.809 114 E CB -0.280 29.432 29.700 0.020 0.000 0.755 114 E HN 0.249 nan 8.360 nan 0.000 0.449 115 I N 1.736 122.391 120.570 0.141 0.000 2.315 115 I HA -0.295 3.874 4.170 -0.001 0.000 0.251 115 I C 2.002 178.160 176.117 0.068 0.000 1.125 115 I CA 1.107 62.534 61.300 0.212 0.000 1.392 115 I CB -0.339 37.795 38.000 0.223 0.000 1.065 115 I HN 0.126 nan 8.210 nan 0.000 0.424 116 D N 0.621 121.022 120.400 0.002 0.000 2.123 116 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 116 D C 2.394 178.626 176.300 -0.113 0.000 0.976 116 D CA 1.157 55.114 54.000 -0.070 0.000 0.831 116 D CB 0.027 40.797 40.800 -0.049 0.000 0.974 116 D HN 0.328 nan 8.370 nan 0.000 0.469 117 L N 1.041 122.212 121.223 -0.087 0.000 2.046 117 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 117 L C 2.701 179.502 176.870 -0.116 0.000 1.077 117 L CA 0.945 55.728 54.840 -0.095 0.000 0.747 117 L CB -0.426 41.578 42.059 -0.092 0.000 0.896 117 L HN -0.044 nan 8.230 nan 0.000 0.432 118 A N 0.144 122.913 122.820 -0.085 0.000 1.902 118 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 118 A C 2.449 179.931 177.584 -0.169 0.000 1.181 118 A CA 1.868 53.903 52.037 -0.004 0.000 0.623 118 A CB -0.578 18.609 19.000 0.312 0.000 0.818 118 A HN 0.356 nan 8.150 nan 0.000 0.443 119 R N -0.100 120.100 120.500 -0.501 0.000 2.075 119 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 119 R C 2.045 178.068 176.300 -0.461 0.000 1.126 119 R CA 1.669 57.136 56.100 -1.055 0.000 0.963 119 R CB -0.212 29.437 30.300 -1.085 0.000 0.858 119 R HN 0.508 nan 8.270 nan 0.000 0.435 120 K N -0.105 120.130 120.400 -0.276 0.000 2.097 120 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 120 K C 2.015 178.537 176.600 -0.129 0.000 1.049 120 K CA 1.434 57.619 56.287 -0.170 0.000 0.933 120 K CB -0.036 32.389 32.500 -0.125 0.000 0.717 120 K HN 0.056 nan 8.250 nan 0.000 0.442 121 V N 1.626 121.473 119.914 -0.111 0.000 2.287 121 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 121 V C 2.355 178.421 176.094 -0.046 0.000 1.053 121 V CA 2.072 64.331 62.300 -0.068 0.000 1.027 121 V CB -0.428 31.366 31.823 -0.048 0.000 0.646 121 V HN 0.331 nan 8.190 nan 0.000 0.447 122 E N 0.577 120.759 120.200 -0.029 0.000 2.106 122 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 122 E C 2.098 178.688 176.600 -0.018 0.000 0.984 122 E CA 1.488 57.901 56.400 0.022 0.000 0.806 122 E CB -0.245 29.548 29.700 0.155 0.000 0.750 122 E HN 0.687 nan 8.360 nan 0.000 0.458 123 E N -0.833 119.329 120.200 -0.063 0.000 2.204 123 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 123 E C 1.955 178.501 176.600 -0.090 0.000 0.989 123 E CA 0.734 57.089 56.400 -0.074 0.000 0.824 123 E CB -0.147 29.498 29.700 -0.090 0.000 0.756 123 E HN 0.411 nan 8.360 nan 0.000 0.477 124 G N 1.239 109.990 108.800 -0.082 0.000 2.394 124 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.215 124 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.215 124 G C 1.553 176.410 174.900 -0.071 0.000 1.165 124 G CA 0.323 45.375 45.100 -0.079 0.000 0.784 124 G HN 0.042 nan 8.290 nan 0.000 0.535 125 M N 0.604 120.171 119.600 -0.055 0.000 2.159 125 M HA -0.001 4.478 4.480 -0.001 0.000 0.263 125 M C 2.345 178.605 176.300 -0.067 0.000 1.063 125 M CA 0.876 56.148 55.300 -0.046 0.000 1.110 125 M CB -0.866 31.719 32.600 -0.024 0.000 1.374 125 M HN 0.157 nan 8.290 nan 0.000 0.411 126 E N 0.288 120.437 120.200 -0.086 0.000 2.077 126 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 126 E C 2.111 178.577 176.600 -0.224 0.000 0.989 126 E CA 1.526 57.849 56.400 -0.128 0.000 0.800 126 E CB -0.254 29.372 29.700 -0.123 0.000 0.746 126 E HN 0.474 nan 8.360 nan 0.000 0.452 127 A N 1.066 123.739 122.820 -0.247 0.000 1.873 127 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 127 A C 2.364 179.847 177.584 -0.169 0.000 1.186 127 A CA 1.122 52.949 52.037 -0.349 0.000 0.616 127 A CB -0.649 18.244 19.000 -0.179 0.000 0.823 127 A HN 0.194 nan 8.150 nan 0.000 0.442 128 I N -0.350 120.168 120.570 -0.087 0.000 2.208 128 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 128 I C 2.550 178.649 176.117 -0.030 0.000 1.097 128 I CA 1.934 63.213 61.300 -0.034 0.000 1.363 128 I CB -0.317 37.666 38.000 -0.028 0.000 1.051 128 I HN 0.415 nan 8.210 nan 0.000 0.413 129 K N 1.586 121.954 120.400 -0.053 0.000 2.160 129 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 129 K C 1.994 178.582 176.600 -0.020 0.000 1.047 129 K CA 1.621 57.886 56.287 -0.036 0.000 0.930 129 K CB 0.046 32.519 32.500 -0.046 0.000 0.720 129 K HN 0.269 nan 8.250 nan 0.000 0.450 130 K N 0.213 120.588 120.400 -0.042 0.000 2.186 130 K HA 0.024 4.344 4.320 -0.001 0.000 0.202 130 K C 1.982 178.659 176.600 0.128 0.000 1.052 130 K CA 0.620 56.933 56.287 0.044 0.000 0.965 130 K CB 0.096 32.599 32.500 0.005 0.000 0.746 130 K HN 0.142 nan 8.250 nan 0.000 0.457 131 L N 0.483 121.773 121.223 0.113 0.000 2.201 131 L HA -0.113 4.227 4.340 -0.001 0.000 0.212 131 L C 2.456 179.364 176.870 0.063 0.000 1.105 131 L CA 0.774 55.681 54.840 0.113 0.000 0.775 131 L CB -0.256 41.859 42.059 0.093 0.000 0.913 131 L HN 0.167 nan 8.230 nan 0.000 0.440 132 S N -0.616 115.109 115.700 0.042 0.000 2.436 132 S HA -0.099 4.370 4.470 -0.001 0.000 0.228 132 S C 1.796 176.414 174.600 0.030 0.000 1.014 132 S CA 0.646 58.863 58.200 0.028 0.000 0.950 132 S CB 0.041 63.250 63.200 0.015 0.000 0.784 132 S HN 0.394 nan 8.310 nan 0.000 0.504 133 E N 1.371 121.594 120.200 0.039 0.000 2.072 133 E HA -0.013 4.337 4.350 -0.001 0.000 0.190 133 E C 2.291 178.915 176.600 0.040 0.000 0.982 133 E CA 1.053 57.476 56.400 0.038 0.000 0.803 133 E CB -0.457 29.272 29.700 0.048 0.000 0.755 133 E HN 0.583 nan 8.360 nan 0.000 0.453 134 A N 1.375 124.227 122.820 0.052 0.000 1.824 134 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 134 A C 2.460 180.062 177.584 0.029 0.000 1.244 134 A CA 1.943 54.005 52.037 0.041 0.000 0.604 134 A CB -1.320 17.710 19.000 0.050 0.000 0.900 134 A HN 0.255 nan 8.150 nan 0.000 0.455 135 T N -1.514 113.059 114.554 0.031 0.000 2.721 135 T HA 0.010 4.359 4.350 -0.001 0.000 0.268 135 T C 1.416 176.127 174.700 0.018 0.000 1.038 135 T CA 2.803 64.917 62.100 0.023 0.000 1.145 135 T CB -0.659 68.224 68.868 0.025 0.000 0.858 135 T HN 1.855 nan 8.240 nan 0.000 0.459 136 G N -0.540 108.272 108.800 0.019 0.000 2.195 136 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.246 136 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.246 136 G C -0.081 174.827 174.900 0.013 0.000 0.984 136 G CA 0.255 45.364 45.100 0.015 0.000 0.633 136 G HN 0.558 nan 8.290 nan 0.000 0.525 137 L N 1.301 122.532 121.223 0.013 0.000 2.466 137 L HA 0.574 4.913 4.340 -0.001 0.000 0.257 137 L C 0.742 177.617 176.870 0.010 0.000 1.189 137 L CA -0.446 54.400 54.840 0.011 0.000 0.813 137 L CB 0.557 42.623 42.059 0.011 0.000 1.118 137 L HN 0.201 nan 8.230 nan 0.000 0.471 138 D N -0.153 120.251 120.400 0.007 0.000 2.382 138 D HA 0.054 4.693 4.640 -0.001 0.000 0.245 138 D C 0.853 177.155 176.300 0.004 0.000 1.120 138 D CA 0.144 54.147 54.000 0.005 0.000 0.890 138 D CB 0.976 41.778 40.800 0.003 0.000 1.201 138 D HN 0.476 nan 8.370 nan 0.000 0.433 139 Q N 1.861 121.662 119.800 0.002 0.000 2.077 139 Q HA -0.218 4.121 4.340 -0.001 0.000 0.206 139 Q C 1.537 177.534 176.000 -0.004 0.000 0.989 139 Q CA 1.626 57.428 55.803 -0.001 0.000 0.853 139 Q CB 0.071 28.807 28.738 -0.004 0.000 0.907 139 Q HN 0.638 nan 8.270 nan 0.000 0.418 140 E N 0.248 120.446 120.200 -0.004 0.000 2.150 140 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 140 E C 1.933 178.529 176.600 -0.006 0.000 0.985 140 E CA 0.683 57.079 56.400 -0.007 0.000 0.814 140 E CB -0.057 29.639 29.700 -0.006 0.000 0.752 140 E HN 0.183 nan 8.360 nan 0.000 0.466 141 L N 1.024 122.245 121.223 -0.003 0.000 2.027 141 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 141 L C 2.008 178.877 176.870 -0.002 0.000 1.074 141 L CA 1.489 56.328 54.840 -0.002 0.000 0.745 141 L CB -0.174 41.885 42.059 0.000 0.000 0.898 141 L HN 0.085 nan 8.230 nan 0.000 0.433 142 I N -0.708 119.862 120.570 0.001 0.000 2.264 142 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 142 I C 2.736 178.851 176.117 -0.002 0.000 1.111 142 I CA 1.354 62.656 61.300 0.003 0.000 1.382 142 I CB -0.506 37.499 38.000 0.008 0.000 1.060 142 I HN 0.316 nan 8.210 nan 0.000 0.418 143 R N 1.134 121.630 120.500 -0.007 0.000 2.075 143 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 143 R C 2.138 178.429 176.300 -0.015 0.000 1.126 143 R CA 1.428 57.520 56.100 -0.014 0.000 0.963 143 R CB -0.052 30.238 30.300 -0.017 0.000 0.858 143 R HN 0.408 nan 8.270 nan 0.000 0.435 144 E N -0.286 119.906 120.200 -0.013 0.000 2.077 144 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 144 E C 1.988 178.580 176.600 -0.012 0.000 0.989 144 E CA 1.579 57.971 56.400 -0.014 0.000 0.800 144 E CB 0.077 29.770 29.700 -0.011 0.000 0.746 144 E HN 0.159 nan 8.360 nan 0.000 0.452 145 V N 0.824 120.734 119.914 -0.008 0.000 2.270 145 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 145 V C 2.400 178.490 176.094 -0.007 0.000 1.043 145 V CA 1.319 63.616 62.300 -0.005 0.000 1.014 145 V CB -0.498 31.324 31.823 -0.000 0.000 0.645 145 V HN 0.116 nan 8.190 nan 0.000 0.447 146 V N 0.519 120.430 119.914 -0.006 0.000 2.252 146 V HA -0.349 3.770 4.120 -0.001 0.000 0.249 146 V C 2.614 178.697 176.094 -0.018 0.000 1.056 146 V CA 2.705 65.000 62.300 -0.008 0.000 1.022 146 V CB -0.889 30.928 31.823 -0.010 0.000 0.641 146 V HN 0.567 nan 8.190 nan 0.000 0.445 147 R N 0.417 120.903 120.500 -0.024 0.000 2.091 147 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 147 R C 2.280 178.562 176.300 -0.029 0.000 1.136 147 R CA 1.839 57.920 56.100 -0.033 0.000 0.959 147 R CB -0.549 29.731 30.300 -0.033 0.000 0.856 147 R HN 0.470 nan 8.270 nan 0.000 0.437 148 A N 1.489 124.297 122.820 -0.021 0.000 1.892 148 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 148 A C 2.083 179.658 177.584 -0.016 0.000 1.188 148 A CA 2.037 54.063 52.037 -0.017 0.000 0.631 148 A CB -0.654 18.339 19.000 -0.011 0.000 0.822 148 A HN 0.389 nan 8.150 nan 0.000 0.447 149 K N 0.198 120.590 120.400 -0.013 0.000 2.059 149 K HA -0.151 4.169 4.320 -0.001 0.000 0.212 149 K C 1.557 178.148 176.600 -0.014 0.000 1.050 149 K CA 2.176 58.458 56.287 -0.009 0.000 0.927 149 K CB -0.605 31.893 32.500 -0.003 0.000 0.714 149 K HN 0.556 nan 8.250 nan 0.000 0.447 150 I N 0.084 120.638 120.570 -0.026 0.000 2.353 150 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 150 I C 1.573 177.662 176.117 -0.046 0.000 1.119 150 I CA 0.299 61.575 61.300 -0.041 0.000 1.417 150 I CB -0.209 37.752 38.000 -0.065 0.000 1.078 150 I HN 0.106 nan 8.210 nan 0.000 0.421 151 L N 0.910 122.108 121.223 -0.042 0.000 2.263 151 L HA -0.155 4.184 4.340 -0.001 0.000 0.216 151 L C 2.521 179.377 176.870 -0.024 0.000 1.111 151 L CA 1.852 56.670 54.840 -0.037 0.000 0.773 151 L CB -2.153 39.889 42.059 -0.028 0.000 0.906 151 L HN 0.290 nan 8.230 nan 0.000 0.439 152 G N -1.457 107.333 108.800 -0.018 0.000 2.403 152 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 152 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 152 G C 1.510 176.405 174.900 -0.007 0.000 1.154 152 G CA 1.041 46.136 45.100 -0.009 0.000 0.784 152 G HN 0.396 nan 8.290 nan 0.000 0.538 153 T N 0.940 115.488 114.554 -0.011 0.000 3.037 153 T HA 0.486 4.836 4.350 -0.001 0.000 0.252 153 T C 1.458 176.152 174.700 -0.011 0.000 1.073 153 T CA 0.262 62.359 62.100 -0.004 0.000 1.091 153 T CB 0.181 69.051 68.868 0.003 0.000 0.935 153 T HN 0.415 nan 8.240 nan 0.000 0.488 154 A N 1.715 124.513 122.820 -0.037 0.000 2.520 154 A HA 0.201 4.521 4.320 -0.001 0.000 0.235 154 A C 1.403 178.971 177.584 -0.025 0.000 1.065 154 A CA -0.126 51.875 52.037 -0.060 0.000 0.764 154 A CB 0.243 19.188 19.000 -0.091 0.000 1.002 154 A HN 0.383 nan 8.150 nan 0.000 0.502 155 R N 0.895 121.385 120.500 -0.017 0.000 2.070 155 R HA -0.041 4.298 4.340 -0.001 0.000 0.233 155 R C -0.031 176.265 176.300 -0.008 0.000 1.137 155 R CA 1.320 57.419 56.100 -0.002 0.000 0.945 155 R CB -0.226 30.079 30.300 0.010 0.000 0.845 155 R HN 0.729 nan 8.270 nan 0.000 0.430 156 I N 1.939 122.501 120.570 -0.013 0.000 2.347 156 I HA 0.018 4.187 4.170 -0.001 0.000 0.283 156 I C 0.937 177.062 176.117 0.013 0.000 1.058 156 I CA -0.412 60.890 61.300 0.004 0.000 1.202 156 I CB 1.502 39.503 38.000 0.001 0.000 1.386 156 I HN 0.171 nan 8.210 nan 0.000 0.475 157 Q N 3.544 123.355 119.800 0.017 0.000 2.014 157 Q HA -0.166 4.174 4.340 -0.001 0.000 0.207 157 Q C 0.853 176.864 176.000 0.018 0.000 0.993 157 Q CA 1.524 57.334 55.803 0.012 0.000 0.850 157 Q CB -0.110 28.637 28.738 0.015 0.000 0.916 157 Q HN 0.404 nan 8.270 nan 0.000 0.417 158 K N 0.713 121.136 120.400 0.038 0.000 2.334 158 K HA 0.360 4.679 4.320 -0.001 0.000 0.265 158 K C -1.075 175.556 176.600 0.052 0.000 1.039 158 K CA -0.024 56.280 56.287 0.029 0.000 0.920 158 K CB 0.476 32.987 32.500 0.019 0.000 1.160 158 K HN -0.035 nan 8.250 nan 0.000 0.451 159 I N 7.256 127.843 120.570 0.029 0.000 2.312 159 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 159 I C -1.834 174.230 176.117 -0.089 0.000 1.008 159 I CA -2.450 58.867 61.300 0.030 0.000 1.226 159 I CB 1.379 39.411 38.000 0.054 0.000 1.371 159 I HN 0.512 nan 8.210 nan 0.000 0.468 160 P HA 0.030 nan 4.420 nan 0.000 0.263 160 P C 0.777 177.973 177.300 -0.174 0.000 1.195 160 P CA 0.676 63.624 63.100 -0.254 0.000 0.762 160 P CB 0.874 32.310 31.700 -0.439 0.000 0.799 161 G N 2.278 111.006 108.800 -0.120 0.000 2.232 161 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.226 161 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.226 161 G C -0.032 174.832 174.900 -0.061 0.000 0.996 161 G CA -0.264 44.783 45.100 -0.089 0.000 0.626 161 G HN 0.476 nan 8.290 nan 0.000 0.509 162 L N 1.004 122.194 121.223 -0.055 0.000 2.379 162 L HA 0.464 4.803 4.340 -0.001 0.000 0.269 162 L C 1.053 177.903 176.870 -0.034 0.000 1.084 162 L CA -1.031 53.786 54.840 -0.038 0.000 0.802 162 L CB 0.693 42.734 42.059 -0.030 0.000 1.175 162 L HN 0.020 nan 8.230 nan 0.000 0.448 163 K N 0.999 121.383 120.400 -0.027 0.000 2.494 163 K HA -0.021 4.298 4.320 -0.001 0.000 0.273 163 K C -0.328 176.258 176.600 -0.023 0.000 0.970 163 K CA 0.034 56.307 56.287 -0.023 0.000 0.963 163 K CB 0.362 32.850 32.500 -0.020 0.000 0.913 163 K HN 0.400 nan 8.250 nan 0.000 0.502 164 E N 1.528 121.716 120.200 -0.020 0.000 2.318 164 E HA 0.074 4.424 4.350 -0.001 0.000 0.265 164 E C -0.781 175.810 176.600 -0.015 0.000 1.069 164 E CA -0.258 56.131 56.400 -0.018 0.000 0.893 164 E CB 0.762 30.453 29.700 -0.016 0.000 1.076 164 E HN 0.148 nan 8.360 nan 0.000 0.414 165 K N 3.605 123.996 120.400 -0.014 0.000 2.489 165 K HA -0.006 4.314 4.320 -0.001 0.000 0.278 165 K C -1.710 174.884 176.600 -0.010 0.000 1.000 165 K CA -0.811 55.469 56.287 -0.012 0.000 1.012 165 K CB 0.086 32.580 32.500 -0.011 0.000 0.903 165 K HN 0.377 nan 8.250 nan 0.000 0.485 166 P HA -0.246 nan 4.420 nan 0.000 0.219 166 P C -0.736 176.560 177.300 -0.006 0.000 1.145 166 P CA 1.524 64.620 63.100 -0.007 0.000 0.813 166 P CB 0.056 31.753 31.700 -0.006 0.000 0.771 167 D N -4.900 115.497 120.400 -0.005 0.000 10.326 167 D HA -0.078 4.562 4.640 -0.001 0.000 0.284 167 D C -2.243 174.055 176.300 -0.003 0.000 2.932 167 D CA -0.412 53.586 54.000 -0.004 0.000 2.784 167 D CB -0.760 40.038 40.800 -0.004 0.000 1.095 167 D HN -0.130 nan 8.370 nan 0.000 0.831 168 P HA -0.256 nan 4.420 nan 0.000 0.220 168 P C 1.414 178.714 177.300 -0.001 0.000 1.155 168 P CA 1.874 64.973 63.100 -0.001 0.000 0.880 168 P CB 0.176 31.875 31.700 -0.001 0.000 0.790 169 K N -0.874 119.525 120.400 -0.001 0.000 1.963 169 K HA -0.073 4.247 4.320 -0.001 0.000 0.216 169 K C 2.066 178.666 176.600 -0.000 0.000 1.045 169 K CA 2.254 58.541 56.287 -0.000 0.000 0.954 169 K CB -2.107 30.392 32.500 -0.000 0.000 0.732 169 K HN 0.260 nan 8.250 nan 0.000 0.442 170 T N 0.167 114.720 114.554 -0.001 0.000 3.026 170 T HA -0.063 4.286 4.350 -0.001 0.000 0.271 170 T C 2.032 176.732 174.700 -0.000 0.000 1.149 170 T CA 0.832 62.932 62.100 -0.000 0.000 1.088 170 T CB -0.391 68.476 68.868 -0.001 0.000 0.857 170 T HN -0.090 nan 8.240 nan 0.000 0.551 171 V N 1.508 121.422 119.914 -0.000 0.000 2.398 171 V HA 0.030 4.149 4.120 -0.001 0.000 0.236 171 V C 2.275 178.370 176.094 0.002 0.000 1.054 171 V CA 0.999 63.299 62.300 -0.000 0.000 1.060 171 V CB -0.303 31.519 31.823 -0.001 0.000 0.707 171 V HN 0.440 nan 8.190 nan 0.000 0.480 172 E N -0.133 120.068 120.200 0.001 0.000 2.482 172 E HA -0.154 4.196 4.350 -0.001 0.000 0.200 172 E C 1.577 178.178 176.600 0.003 0.000 1.147 172 E CA 0.290 56.691 56.400 0.002 0.000 0.912 172 E CB 0.117 29.819 29.700 0.002 0.000 0.938 172 E HN 0.609 nan 8.360 nan 0.000 0.519 173 E N -0.287 119.914 120.200 0.003 0.000 2.332 173 E HA -0.030 4.319 4.350 -0.001 0.000 0.202 173 E C 1.617 178.219 176.600 0.004 0.000 0.877 173 E CA 0.153 56.554 56.400 0.003 0.000 0.979 173 E CB 0.649 30.351 29.700 0.002 0.000 0.969 173 E HN 0.050 nan 8.360 nan 0.000 0.495 174 V N 1.695 121.611 119.914 0.004 0.000 2.788 174 V HA -0.107 4.013 4.120 -0.001 0.000 0.251 174 V C 1.531 177.630 176.094 0.008 0.000 1.068 174 V CA 1.305 63.609 62.300 0.006 0.000 1.090 174 V CB -0.115 31.711 31.823 0.005 0.000 0.710 174 V HN 0.201 nan 8.190 nan 0.000 0.467 175 D N 1.119 121.523 120.400 0.007 0.000 2.149 175 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 175 D C 2.221 178.526 176.300 0.008 0.000 0.972 175 D CA 1.567 55.573 54.000 0.009 0.000 0.835 175 D CB -0.164 40.641 40.800 0.008 0.000 0.966 175 D HN 0.468 nan 8.370 nan 0.000 0.476 176 G N 1.118 109.922 108.800 0.006 0.000 2.418 176 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 176 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 176 G C 1.722 176.625 174.900 0.006 0.000 1.158 176 G CA 0.395 45.498 45.100 0.005 0.000 0.771 176 G HN 0.124 nan 8.290 nan 0.000 0.545 177 K N 0.011 120.415 120.400 0.007 0.000 2.097 177 K HA 0.065 4.385 4.320 -0.001 0.000 0.206 177 K C 2.532 179.138 176.600 0.010 0.000 1.049 177 K CA 0.614 56.905 56.287 0.008 0.000 0.933 177 K CB -0.356 32.149 32.500 0.008 0.000 0.717 177 K HN 0.351 nan 8.250 nan 0.000 0.442 178 L N 0.688 121.919 121.223 0.013 0.000 1.950 178 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 178 L C 2.652 179.530 176.870 0.013 0.000 1.079 178 L CA 1.391 56.241 54.840 0.017 0.000 0.754 178 L CB -0.686 41.386 42.059 0.021 0.000 0.889 178 L HN 0.149 nan 8.230 nan 0.000 0.433 179 K N 0.242 120.649 120.400 0.011 0.000 2.127 179 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 179 K C 1.083 177.684 176.600 0.002 0.000 1.050 179 K CA 1.834 58.125 56.287 0.007 0.000 0.929 179 K CB -0.181 32.323 32.500 0.006 0.000 0.715 179 K HN 0.164 nan 8.250 nan 0.000 0.457 180 S N 1.175 116.876 115.700 0.002 0.000 3.864 180 S HA 0.161 4.631 4.470 -0.001 0.000 0.202 180 S C -0.709 173.889 174.600 -0.003 0.000 1.402 180 S CA -0.177 58.022 58.200 -0.001 0.000 1.072 180 S CB -0.175 63.025 63.200 0.000 0.000 1.383 180 S HN 0.160 nan 8.310 nan 0.000 0.458 181 L N 2.346 123.565 121.223 -0.007 0.000 2.376 181 L HA 0.608 4.948 4.340 -0.001 0.000 0.258 181 L C -2.039 174.818 176.870 -0.023 0.000 1.013 181 L CA -1.946 52.887 54.840 -0.012 0.000 0.822 181 L CB 1.169 43.223 42.059 -0.009 0.000 1.388 181 L HN 0.088 nan 8.230 nan 0.000 0.413 182 P HA -0.055 nan 4.420 nan 0.000 0.272 182 P C 0.009 177.279 177.300 -0.050 0.000 1.239 182 P CA -0.069 63.008 63.100 -0.038 0.000 0.807 182 P CB 0.711 32.385 31.700 -0.043 0.000 0.951 183 K N 0.009 120.378 120.400 -0.051 0.000 2.062 183 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 183 K C 2.022 178.569 176.600 -0.088 0.000 1.051 183 K CA 1.461 57.713 56.287 -0.058 0.000 0.941 183 K CB -0.222 32.250 32.500 -0.047 0.000 0.719 183 K HN 0.383 nan 8.250 nan 0.000 0.440 184 E N 1.249 121.387 120.200 -0.103 0.000 2.026 184 E HA -0.232 4.118 4.350 -0.001 0.000 0.206 184 E C 1.886 178.320 176.600 -0.277 0.000 1.028 184 E CA 2.094 58.397 56.400 -0.162 0.000 0.845 184 E CB -0.520 29.096 29.700 -0.140 0.000 0.772 184 E HN 0.341 nan 8.360 nan 0.000 0.462 185 L N 0.180 121.250 121.223 -0.256 0.000 2.043 185 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 185 L C 2.748 179.492 176.870 -0.209 0.000 1.075 185 L CA 1.828 56.482 54.840 -0.311 0.000 0.752 185 L CB -0.612 41.370 42.059 -0.128 0.000 0.891 185 L HN 0.197 nan 8.230 nan 0.000 0.432 186 K N 0.579 120.914 120.400 -0.108 0.000 2.362 186 K HA -0.251 4.069 4.320 -0.001 0.000 0.202 186 K C 2.204 178.796 176.600 -0.014 0.000 1.045 186 K CA 1.181 57.445 56.287 -0.038 0.000 0.936 186 K CB -0.073 32.408 32.500 -0.032 0.000 0.747 186 K HN 0.177 nan 8.250 nan 0.000 0.467 187 R N -0.404 120.046 120.500 -0.083 0.000 2.081 187 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 187 R C 1.785 178.187 176.300 0.170 0.000 1.131 187 R CA 1.739 57.838 56.100 -0.001 0.000 0.960 187 R CB -0.410 29.842 30.300 -0.080 0.000 0.856 187 R HN 0.396 nan 8.270 nan 0.000 0.436 188 Y N 0.268 120.595 120.300 0.046 0.000 2.145 188 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 188 Y C 2.315 178.238 175.900 0.039 0.000 1.145 188 Y CA 0.317 58.438 58.100 0.035 0.000 1.148 188 Y CB -0.203 38.268 38.460 0.019 0.000 0.981 188 Y HN 0.174 nan 8.280 nan 0.000 0.507 189 L N 0.279 121.627 121.223 0.208 0.000 2.197 189 L HA -0.289 4.050 4.340 -0.001 0.000 0.215 189 L C 2.077 179.028 176.870 0.134 0.000 1.095 189 L CA 2.050 56.970 54.840 0.132 0.000 0.764 189 L CB -0.800 41.316 42.059 0.094 0.000 0.897 189 L HN 0.275 nan 8.230 nan 0.000 0.436 190 H N -1.196 117.912 119.070 0.064 0.000 2.415 190 H HA 0.062 4.618 4.556 -0.001 0.000 0.297 190 H C 2.074 177.426 175.328 0.041 0.000 1.048 190 H CA 1.696 57.770 56.048 0.043 0.000 1.365 190 H CB -0.033 29.750 29.762 0.036 0.000 1.421 190 H HN 0.413 nan 8.280 nan 0.000 0.533 191 I N 0.132 120.687 120.570 -0.025 0.000 2.394 191 I HA -0.167 4.002 4.170 -0.001 0.000 0.251 191 I C 2.527 178.582 176.117 -0.104 0.000 1.136 191 I CA 0.955 62.199 61.300 -0.094 0.000 1.425 191 I CB -0.322 37.682 38.000 0.007 0.000 1.079 191 I HN 0.400 nan 8.210 nan 0.000 0.425 192 A N 0.747 123.539 122.820 -0.048 0.000 1.897 192 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 192 A C 2.385 179.933 177.584 -0.061 0.000 1.181 192 A CA 1.099 53.109 52.037 -0.046 0.000 0.620 192 A CB -0.437 18.558 19.000 -0.008 0.000 0.821 192 A HN 0.254 nan 8.150 nan 0.000 0.443 193 R N -0.497 119.966 120.500 -0.062 0.000 2.115 193 R HA -0.082 4.257 4.340 -0.001 0.000 0.230 193 R C 1.999 178.239 176.300 -0.100 0.000 1.111 193 R CA 1.217 57.281 56.100 -0.060 0.000 0.976 193 R CB -0.110 30.179 30.300 -0.019 0.000 0.870 193 R HN 0.477 nan 8.270 nan 0.000 0.445 194 E N -0.412 119.677 120.200 -0.184 0.000 2.028 194 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 194 E C 2.057 178.597 176.600 -0.101 0.000 0.988 194 E CA 1.493 57.787 56.400 -0.176 0.000 0.799 194 E CB -0.407 29.126 29.700 -0.279 0.000 0.755 194 E HN 0.451 nan 8.360 nan 0.000 0.447 195 G N 0.913 109.651 108.800 -0.104 0.000 2.408 195 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 195 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 195 G C 1.605 176.463 174.900 -0.070 0.000 1.150 195 G CA 0.710 45.760 45.100 -0.083 0.000 0.776 195 G HN 0.191 nan 8.290 nan 0.000 0.542 196 E N 0.671 120.830 120.200 -0.069 0.000 2.204 196 E HA 0.127 4.476 4.350 -0.001 0.000 0.194 196 E C 2.632 179.178 176.600 -0.088 0.000 0.989 196 E CA 1.028 57.387 56.400 -0.068 0.000 0.824 196 E CB -0.319 29.347 29.700 -0.057 0.000 0.756 196 E HN 0.308 nan 8.360 nan 0.000 0.477 197 A N 0.246 123.017 122.820 -0.083 0.000 1.970 197 A HA 0.127 4.446 4.320 -0.001 0.000 0.216 197 A C 2.329 179.838 177.584 -0.125 0.000 1.170 197 A CA 1.374 53.334 52.037 -0.129 0.000 0.645 197 A CB -0.611 18.366 19.000 -0.039 0.000 0.816 197 A HN 0.302 nan 8.150 nan 0.000 0.447 198 A N 0.285 123.115 122.820 0.016 0.000 1.877 198 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 198 A C 2.241 179.816 177.584 -0.015 0.000 1.186 198 A CA 1.800 53.889 52.037 0.088 0.000 0.620 198 A CB -0.560 18.437 19.000 -0.004 0.000 0.822 198 A HN 0.559 nan 8.150 nan 0.000 0.443 199 R N -0.789 119.665 120.500 -0.076 0.000 2.091 199 R HA -0.255 4.084 4.340 -0.001 0.000 0.238 199 R C 2.304 178.533 176.300 -0.118 0.000 1.136 199 R CA 2.098 58.137 56.100 -0.100 0.000 0.959 199 R CB -0.277 29.972 30.300 -0.084 0.000 0.856 199 R HN 0.527 nan 8.270 nan 0.000 0.437 200 Q N -0.307 119.395 119.800 -0.164 0.000 2.119 200 Q HA -0.158 4.181 4.340 -0.001 0.000 0.201 200 Q C 1.721 177.600 176.000 -0.202 0.000 0.972 200 Q CA 1.723 57.407 55.803 -0.198 0.000 0.847 200 Q CB -0.117 28.460 28.738 -0.268 0.000 0.903 200 Q HN 0.546 nan 8.270 nan 0.000 0.433 201 H N -0.664 118.364 119.070 -0.070 0.000 2.389 201 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 201 H C 1.869 177.142 175.328 -0.092 0.000 1.081 201 H CA 1.411 57.416 56.048 -0.071 0.000 1.345 201 H CB -0.206 29.513 29.762 -0.072 0.000 1.393 201 H HN 0.248 nan 8.280 nan 0.000 0.520 202 L N 0.872 122.079 121.223 -0.027 0.000 2.046 202 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 202 L C 2.303 179.109 176.870 -0.107 0.000 1.077 202 L CA 1.149 55.896 54.840 -0.155 0.000 0.747 202 L CB -0.667 41.196 42.059 -0.326 0.000 0.896 202 L HN 0.095 nan 8.230 nan 0.000 0.432 203 I N -0.677 119.849 120.570 -0.072 0.000 2.090 203 I HA -0.307 3.863 4.170 -0.001 0.000 0.236 203 I C 2.417 178.540 176.117 0.010 0.000 1.064 203 I CA 1.476 62.769 61.300 -0.012 0.000 1.324 203 I CB -0.343 37.644 38.000 -0.021 0.000 1.044 203 I HN 0.265 nan 8.210 nan 0.000 0.399 204 E N 0.749 120.944 120.200 -0.009 0.000 2.086 204 E HA -0.289 4.060 4.350 -0.001 0.000 0.200 204 E C 2.028 178.630 176.600 0.002 0.000 1.012 204 E CA 1.603 58.001 56.400 -0.004 0.000 0.812 204 E CB -0.254 29.442 29.700 -0.007 0.000 0.743 204 E HN 0.535 nan 8.360 nan 0.000 0.453 205 A N 0.350 123.178 122.820 0.013 0.000 2.248 205 A HA -0.093 4.227 4.320 -0.001 0.000 0.210 205 A C 1.191 178.795 177.584 0.032 0.000 1.174 205 A CA 0.828 52.874 52.037 0.015 0.000 0.750 205 A CB -0.004 19.003 19.000 0.013 0.000 0.780 205 A HN 0.160 nan 8.150 nan 0.000 0.478 206 N N -1.183 117.545 118.700 0.047 0.000 2.167 206 N HA 0.196 4.935 4.740 -0.001 0.000 0.234 206 N C 0.888 176.427 175.510 0.047 0.000 1.312 206 N CA -0.027 53.065 53.050 0.069 0.000 0.861 206 N CB 0.466 39.046 38.487 0.155 0.000 1.217 206 N HN 0.382 nan 8.380 nan 0.000 0.504 207 L N 0.376 121.613 121.223 0.024 0.000 2.141 207 L HA -0.002 4.338 4.340 -0.001 0.000 0.209 207 L C 2.456 179.330 176.870 0.007 0.000 1.094 207 L CA 1.028 55.883 54.840 0.026 0.000 0.763 207 L CB -0.113 41.942 42.059 -0.007 0.000 0.908 207 L HN 0.038 nan 8.230 nan 0.000 0.437 208 R N -0.081 120.410 120.500 -0.016 0.000 2.081 208 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 208 R C 2.331 178.645 176.300 0.022 0.000 1.131 208 R CA 1.180 57.276 56.100 -0.006 0.000 0.960 208 R CB -0.342 29.950 30.300 -0.015 0.000 0.856 208 R HN 0.331 nan 8.270 nan 0.000 0.436 209 L N 0.937 122.173 121.223 0.022 0.000 2.042 209 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 209 L C 2.095 178.978 176.870 0.023 0.000 1.076 209 L CA 1.526 56.379 54.840 0.022 0.000 0.749 209 L CB -0.243 41.824 42.059 0.013 0.000 0.893 209 L HN 0.085 nan 8.230 nan 0.000 0.432 210 V N -0.590 119.337 119.914 0.022 0.000 2.237 210 V HA -0.288 3.831 4.120 -0.001 0.000 0.245 210 V C 2.559 178.662 176.094 0.015 0.000 1.046 210 V CA 1.717 64.022 62.300 0.007 0.000 1.007 210 V CB -0.485 31.346 31.823 0.013 0.000 0.638 210 V HN 0.268 nan 8.190 nan 0.000 0.445 211 V N -0.037 119.898 119.914 0.035 0.000 2.282 211 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 211 V C 2.626 178.807 176.094 0.145 0.000 1.057 211 V CA 2.525 64.857 62.300 0.054 0.000 1.032 211 V CB -0.790 31.087 31.823 0.091 0.000 0.645 211 V HN 0.556 nan 8.190 nan 0.000 0.447 212 S N -0.433 115.336 115.700 0.115 0.000 2.359 212 S HA -0.148 4.321 4.470 -0.001 0.000 0.224 212 S C 1.851 176.531 174.600 0.133 0.000 1.035 212 S CA 1.841 60.114 58.200 0.123 0.000 1.018 212 S CB -0.353 62.895 63.200 0.079 0.000 0.876 212 S HN 0.509 nan 8.310 nan 0.000 0.448 213 I N 1.555 122.182 120.570 0.094 0.000 2.179 213 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 213 I C 2.674 178.888 176.117 0.162 0.000 1.088 213 I CA 1.115 62.475 61.300 0.101 0.000 1.357 213 I CB -0.504 37.499 38.000 0.004 0.000 1.051 213 I HN 0.269 nan 8.210 nan 0.000 0.409 214 A N 0.715 123.603 122.820 0.113 0.000 1.940 214 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 214 A C 2.269 180.061 177.584 0.347 0.000 1.176 214 A CA 1.604 53.738 52.037 0.162 0.000 0.631 214 A CB -0.474 18.550 19.000 0.041 0.000 0.814 214 A HN 0.343 nan 8.150 nan 0.000 0.446 215 K N -0.402 120.222 120.400 0.373 0.000 2.209 215 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 215 K C 1.047 177.770 176.600 0.206 0.000 1.048 215 K CA 0.970 57.437 56.287 0.300 0.000 0.940 215 K CB -0.071 32.554 32.500 0.209 0.000 0.729 215 K HN 0.278 nan 8.250 nan 0.000 0.451 216 K N -0.057 120.490 120.400 0.245 0.000 2.487 216 K HA -0.012 4.307 4.320 -0.001 0.000 0.192 216 K C 0.467 177.162 176.600 0.158 0.000 1.027 216 K CA 0.603 57.011 56.287 0.202 0.000 1.054 216 K CB 0.198 32.825 32.500 0.211 0.000 0.824 216 K HN 0.218 nan 8.250 nan 0.000 0.510 217 Y N 0.555 120.907 120.300 0.087 0.000 2.682 217 Y HA 0.041 4.590 4.550 -0.001 0.000 0.251 217 Y C 0.667 176.608 175.900 0.067 0.000 1.172 217 Y CA -0.758 57.382 58.100 0.066 0.000 1.186 217 Y CB 0.343 38.831 38.460 0.047 0.000 1.216 217 Y HN -0.114 nan 8.280 nan 0.000 0.540 218 T N -2.841 111.815 114.554 0.169 0.000 2.868 218 T HA 0.449 4.798 4.350 -0.001 0.000 0.292 218 T C 1.397 176.127 174.700 0.050 0.000 1.028 218 T CA 0.119 62.291 62.100 0.119 0.000 1.059 218 T CB 1.322 70.237 68.868 0.077 0.000 0.991 218 T HN 0.580 nan 8.240 nan 0.000 0.531 219 G N 1.304 110.130 108.800 0.042 0.000 2.198 219 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 219 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 219 G C 0.391 175.296 174.900 0.008 0.000 1.025 219 G CA 0.307 45.415 45.100 0.013 0.000 0.769 219 G HN 0.871 nan 8.290 nan 0.000 0.507 220 R N -1.086 119.431 120.500 0.030 0.000 2.642 220 R HA 0.469 4.809 4.340 -0.001 0.000 0.435 220 R C 1.564 177.887 176.300 0.038 0.000 1.046 220 R CA 0.450 56.564 56.100 0.023 0.000 1.103 220 R CB 0.775 31.086 30.300 0.018 0.000 1.425 220 R HN 1.117 nan 8.270 nan 0.000 0.586 221 G N 0.467 109.289 108.800 0.037 0.000 2.336 221 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.194 221 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.194 221 G C -0.157 174.767 174.900 0.039 0.000 0.999 221 G CA -0.657 44.464 45.100 0.034 0.000 0.669 221 G HN 0.093 nan 8.290 nan 0.000 0.482 222 L N 1.736 122.993 121.223 0.056 0.000 2.371 222 L HA 0.676 5.016 4.340 -0.001 0.000 0.262 222 L C 0.931 177.848 176.870 0.077 0.000 1.006 222 L CA -0.667 54.206 54.840 0.054 0.000 0.818 222 L CB 2.148 44.236 42.059 0.047 0.000 1.354 222 L HN 0.339 nan 8.230 nan 0.000 0.415 223 S N 0.118 115.860 115.700 0.070 0.000 2.589 223 S HA 0.140 4.609 4.470 -0.001 0.000 0.265 223 S C 0.926 175.628 174.600 0.170 0.000 1.342 223 S CA -0.324 57.939 58.200 0.104 0.000 1.005 223 S CB 0.591 63.837 63.200 0.076 0.000 0.909 223 S HN 0.630 nan 8.310 nan 0.000 0.555 224 F N 0.641 120.600 119.950 0.016 0.000 2.095 224 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 224 F C 2.087 177.891 175.800 0.006 0.000 1.104 224 F CA 1.424 59.437 58.000 0.022 0.000 1.232 224 F CB -0.184 38.834 39.000 0.030 0.000 0.987 224 F HN 0.600 nan 8.300 nan 0.000 0.475 225 L N 0.776 122.014 121.223 0.025 0.000 2.012 225 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 225 L C 1.723 178.514 176.870 -0.131 0.000 1.073 225 L CA 2.252 57.019 54.840 -0.121 0.000 0.748 225 L CB -0.901 41.126 42.059 -0.053 0.000 0.891 225 L HN 0.020 nan 8.230 nan 0.000 0.431 226 D N -0.715 119.653 120.400 -0.053 0.000 2.123 226 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 226 D C 2.264 178.525 176.300 -0.064 0.000 0.992 226 D CA 1.559 55.530 54.000 -0.049 0.000 0.833 226 D CB -0.166 40.628 40.800 -0.010 0.000 0.954 226 D HN 0.354 nan 8.370 nan 0.000 0.455 227 L N 0.121 121.316 121.223 -0.046 0.000 2.017 227 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 227 L C 2.431 179.224 176.870 -0.130 0.000 1.073 227 L CA 0.775 55.583 54.840 -0.053 0.000 0.745 227 L CB -0.377 41.705 42.059 0.038 0.000 0.894 227 L HN 0.087 nan 8.230 nan 0.000 0.432 228 I N -0.441 119.997 120.570 -0.220 0.000 2.194 228 I HA -0.344 3.825 4.170 -0.001 0.000 0.246 228 I C 2.698 178.704 176.117 -0.186 0.000 1.093 228 I CA 1.415 62.565 61.300 -0.250 0.000 1.355 228 I CB -0.396 37.368 38.000 -0.394 0.000 1.046 228 I HN 0.418 nan 8.210 nan 0.000 0.413 229 Q N 0.302 119.996 119.800 -0.177 0.000 2.084 229 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 229 Q C 2.107 178.046 176.000 -0.101 0.000 0.978 229 Q CA 1.151 56.869 55.803 -0.142 0.000 0.844 229 Q CB -0.162 28.502 28.738 -0.123 0.000 0.898 229 Q HN 0.516 nan 8.270 nan 0.000 0.426 230 E N 0.377 120.520 120.200 -0.095 0.000 2.072 230 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 230 E C 2.158 178.704 176.600 -0.089 0.000 0.982 230 E CA 1.102 57.453 56.400 -0.082 0.000 0.803 230 E CB -0.417 29.232 29.700 -0.085 0.000 0.755 230 E HN 0.462 nan 8.360 nan 0.000 0.453 231 G N 2.499 111.233 108.800 -0.110 0.000 2.491 231 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 231 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 231 G C 1.505 176.370 174.900 -0.057 0.000 1.180 231 G CA 0.958 45.995 45.100 -0.104 0.000 0.774 231 G HN 0.190 nan 8.290 nan 0.000 0.562 232 N N 0.616 119.285 118.700 -0.051 0.000 2.166 232 N HA -0.092 4.647 4.740 -0.001 0.000 0.186 232 N C 2.389 177.889 175.510 -0.017 0.000 1.019 232 N CA 1.065 54.103 53.050 -0.020 0.000 0.856 232 N CB -0.414 38.058 38.487 -0.025 0.000 0.993 232 N HN 0.513 nan 8.380 nan 0.000 0.426 233 Q N -0.295 119.486 119.800 -0.032 0.000 2.226 233 Q HA -0.042 4.297 4.340 -0.001 0.000 0.204 233 Q C 1.991 177.987 176.000 -0.008 0.000 0.975 233 Q CA 1.259 57.048 55.803 -0.024 0.000 0.866 233 Q CB -0.189 28.532 28.738 -0.030 0.000 0.915 233 Q HN 0.423 nan 8.270 nan 0.000 0.440 234 G N 0.755 109.554 108.800 -0.001 0.000 2.426 234 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.214 234 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.214 234 G C 1.353 176.291 174.900 0.062 0.000 1.156 234 G CA 0.169 45.295 45.100 0.043 0.000 0.802 234 G HN 0.245 nan 8.290 nan 0.000 0.534 235 L N 1.033 122.284 121.223 0.047 0.000 2.083 235 L HA 0.040 4.379 4.340 -0.001 0.000 0.209 235 L C 2.394 179.321 176.870 0.094 0.000 1.083 235 L CA 1.274 56.165 54.840 0.084 0.000 0.752 235 L CB -0.411 41.694 42.059 0.077 0.000 0.899 235 L HN 0.077 nan 8.230 nan 0.000 0.433 236 I N -0.154 120.439 120.570 0.038 0.000 2.286 236 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 236 I C 2.699 178.804 176.117 -0.021 0.000 1.115 236 I CA 1.355 62.663 61.300 0.013 0.000 1.392 236 I CB -1.065 36.930 38.000 -0.009 0.000 1.065 236 I HN 0.435 nan 8.210 nan 0.000 0.418 237 R N 1.098 121.558 120.500 -0.067 0.000 2.115 237 R HA -0.107 4.232 4.340 -0.001 0.000 0.230 237 R C 2.347 178.436 176.300 -0.352 0.000 1.111 237 R CA 1.402 57.375 56.100 -0.212 0.000 0.976 237 R CB -0.060 30.098 30.300 -0.238 0.000 0.870 237 R HN 0.292 nan 8.270 nan 0.000 0.445 238 A N 0.252 122.961 122.820 -0.185 0.000 1.877 238 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 238 A C 2.205 179.972 177.584 0.305 0.000 1.186 238 A CA 1.566 53.580 52.037 -0.040 0.000 0.620 238 A CB -0.559 18.529 19.000 0.146 0.000 0.822 238 A HN 0.216 nan 8.150 nan 0.000 0.443 239 V N 0.438 120.520 119.914 0.280 0.000 2.490 239 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 239 V C 2.190 178.370 176.094 0.144 0.000 1.061 239 V CA 2.178 64.597 62.300 0.199 0.000 1.064 239 V CB -0.862 30.974 31.823 0.021 0.000 0.670 239 V HN 0.648 nan 8.190 nan 0.000 0.461 240 E N -0.332 119.896 120.200 0.045 0.000 2.427 240 E HA -0.078 4.271 4.350 -0.001 0.000 0.196 240 E C 1.758 178.368 176.600 0.018 0.000 1.028 240 E CA 0.441 56.844 56.400 0.005 0.000 0.864 240 E CB 0.074 29.739 29.700 -0.060 0.000 0.813 240 E HN 0.528 nan 8.360 nan 0.000 0.514 241 K N -0.026 120.405 120.400 0.051 0.000 2.391 241 K HA 0.092 4.411 4.320 -0.001 0.000 0.197 241 K C 0.379 177.142 176.600 0.271 0.000 1.087 241 K CA -0.264 56.092 56.287 0.115 0.000 1.012 241 K CB 0.233 32.729 32.500 -0.006 0.000 0.925 241 K HN -0.006 nan 8.250 nan 0.000 0.547 242 F N 3.523 123.596 119.950 0.204 0.000 2.602 242 F HA -0.060 4.466 4.527 -0.001 0.000 0.367 242 F C 0.078 175.877 175.800 -0.002 0.000 1.126 242 F CA 0.258 58.302 58.000 0.074 0.000 1.321 242 F CB 0.495 39.700 39.000 0.341 0.000 1.094 242 F HN -0.070 nan 8.300 nan 0.000 0.594 243 E N 6.214 125.914 120.200 -0.834 0.000 2.141 243 E HA 0.044 4.394 4.350 -0.001 0.000 0.259 243 E C -0.181 175.899 176.600 -0.867 0.000 0.883 243 E CA -0.432 55.587 56.400 -0.635 0.000 0.744 243 E CB 0.588 30.008 29.700 -0.467 0.000 1.150 243 E HN 0.763 nan 8.360 nan 0.000 0.420 244 Y N 3.100 123.121 120.300 -0.466 0.000 2.352 244 Y HA -0.067 4.482 4.550 -0.001 0.000 0.292 244 Y C 1.402 177.198 175.900 -0.173 0.000 1.136 244 Y CA 0.894 58.844 58.100 -0.249 0.000 1.227 244 Y CB -0.098 38.360 38.460 -0.003 0.000 0.991 244 Y HN 0.209 nan 8.280 nan 0.000 0.545 245 K N 0.212 120.071 120.400 -0.900 0.000 2.209 245 K HA -0.126 4.194 4.320 -0.001 0.000 0.204 245 K C 1.950 178.382 176.600 -0.281 0.000 1.048 245 K CA 1.169 57.108 56.287 -0.579 0.000 0.940 245 K CB -0.135 32.005 32.500 -0.601 0.000 0.729 245 K HN 0.164 nan 8.250 nan 0.000 0.451 246 R N 0.925 121.248 120.500 -0.295 0.000 2.237 246 R HA 0.058 4.397 4.340 -0.001 0.000 0.219 246 R C -0.075 176.193 176.300 -0.052 0.000 1.080 246 R CA 0.432 56.423 56.100 -0.181 0.000 0.995 246 R CB -0.225 29.945 30.300 -0.218 0.000 0.875 246 R HN 0.115 nan 8.270 nan 0.000 0.462 247 R N -0.947 119.545 120.500 -0.012 0.000 3.301 247 R HA -0.227 4.112 4.340 -0.001 0.000 0.249 247 R C -0.809 175.646 176.300 0.257 0.000 0.964 247 R CA 0.864 57.038 56.100 0.122 0.000 0.653 247 R CB -2.065 28.289 30.300 0.089 0.000 1.043 247 R HN 0.241 nan 8.270 nan 0.000 0.454 248 F N 0.908 120.904 119.950 0.076 0.000 2.588 248 F HA 0.306 4.833 4.527 -0.001 0.000 0.314 248 F C 0.119 176.075 175.800 0.261 0.000 1.069 248 F CA -1.616 56.455 58.000 0.118 0.000 0.931 248 F CB 1.206 40.242 39.000 0.059 0.000 1.260 248 F HN -0.056 nan 8.300 nan 0.000 0.465 249 K N 4.016 124.230 120.400 -0.311 0.000 2.476 249 K HA -0.174 4.146 4.320 -0.001 0.000 0.273 249 K C 0.207 176.837 176.600 0.051 0.000 1.056 249 K CA 0.303 56.484 56.287 -0.177 0.000 1.150 249 K CB 0.042 32.313 32.500 -0.382 0.000 0.838 249 K HN 0.721 nan 8.250 nan 0.000 0.486 250 F N 3.541 123.481 119.950 -0.016 0.000 2.163 250 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 250 F C 1.781 177.527 175.800 -0.091 0.000 1.094 250 F CA 1.448 59.283 58.000 -0.275 0.000 1.290 250 F CB -0.041 38.458 39.000 -0.835 0.000 1.017 250 F HN 0.667 nan 8.300 nan 0.000 0.483 251 S N 0.007 115.589 115.700 -0.195 0.000 2.359 251 S HA -0.321 4.148 4.470 -0.001 0.000 0.222 251 S C 2.170 176.634 174.600 -0.227 0.000 1.038 251 S CA 2.393 60.457 58.200 -0.225 0.000 1.051 251 S CB -1.449 61.720 63.200 -0.053 0.000 0.944 251 S HN 0.686 nan 8.310 nan 0.000 0.433 252 T N -0.611 113.862 114.554 -0.135 0.000 2.929 252 T HA -0.151 4.198 4.350 -0.001 0.000 0.271 252 T C 1.591 176.287 174.700 -0.007 0.000 1.085 252 T CA 1.190 63.246 62.100 -0.073 0.000 1.125 252 T CB -0.552 68.271 68.868 -0.076 0.000 0.874 252 T HN 0.450 nan 8.240 nan 0.000 0.494 253 Y N 1.964 122.182 120.300 -0.136 0.000 2.184 253 Y HA 0.303 4.852 4.550 -0.001 0.000 0.290 253 Y C 2.712 178.639 175.900 0.046 0.000 1.129 253 Y CA 0.728 58.835 58.100 0.011 0.000 1.144 253 Y CB -0.912 37.642 38.460 0.157 0.000 0.995 253 Y HN 0.276 nan 8.280 nan 0.000 0.513 254 A N -0.641 122.018 122.820 -0.268 0.000 1.972 254 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 254 A C 2.191 179.729 177.584 -0.077 0.000 1.169 254 A CA 2.112 53.997 52.037 -0.253 0.000 0.635 254 A CB -1.373 17.233 19.000 -0.657 0.000 0.810 254 A HN 0.516 nan 8.150 nan 0.000 0.446 255 T N -1.459 113.038 114.554 -0.094 0.000 2.685 255 T HA -0.268 4.082 4.350 -0.001 0.000 0.268 255 T C 1.423 176.100 174.700 -0.037 0.000 1.034 255 T CA 1.834 63.905 62.100 -0.048 0.000 1.149 255 T CB -0.366 68.487 68.868 -0.025 0.000 0.860 255 T HN 0.772 nan 8.240 nan 0.000 0.449 256 W N 0.155 121.326 121.300 -0.215 0.000 2.355 256 W HA -0.097 4.562 4.660 -0.001 0.000 0.309 256 W C 1.740 178.065 176.519 -0.324 0.000 1.206 256 W CA 0.842 58.002 57.345 -0.308 0.000 1.284 256 W CB -0.526 28.653 29.460 -0.468 0.000 1.145 256 W HN 0.310 nan 8.180 nan 0.000 0.502 257 W N 0.038 121.326 121.300 -0.021 0.000 2.388 257 W HA -0.089 4.570 4.660 -0.001 0.000 0.294 257 W C 2.275 178.660 176.519 -0.223 0.000 1.212 257 W CA 1.154 58.430 57.345 -0.115 0.000 1.271 257 W CB -0.680 28.781 29.460 0.002 0.000 1.126 257 W HN -0.191 nan 8.180 nan 0.000 0.535 258 I N 0.205 120.789 120.570 0.024 0.000 2.142 258 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 258 I C 2.454 178.439 176.117 -0.220 0.000 1.078 258 I CA 1.433 62.690 61.300 -0.072 0.000 1.343 258 I CB -0.574 37.384 38.000 -0.069 0.000 1.046 258 I HN -0.078 nan 8.210 nan 0.000 0.405 259 R N 0.521 120.839 120.500 -0.304 0.000 2.096 259 R HA -0.241 4.098 4.340 -0.001 0.000 0.235 259 R C 2.309 178.318 176.300 -0.485 0.000 1.127 259 R CA 1.762 57.593 56.100 -0.447 0.000 0.968 259 R CB -0.388 29.705 30.300 -0.345 0.000 0.861 259 R HN 0.469 nan 8.270 nan 0.000 0.440 260 Q N 0.774 120.227 119.800 -0.578 0.000 2.119 260 Q HA -0.049 4.290 4.340 -0.001 0.000 0.201 260 Q C 1.880 177.702 176.000 -0.297 0.000 0.972 260 Q CA 1.842 57.302 55.803 -0.572 0.000 0.847 260 Q CB -0.297 27.868 28.738 -0.956 0.000 0.903 260 Q HN 0.226 nan 8.270 nan 0.000 0.433 261 A N 0.999 123.697 122.820 -0.203 0.000 1.877 261 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 261 A C 2.224 179.718 177.584 -0.150 0.000 1.186 261 A CA 1.597 53.565 52.037 -0.114 0.000 0.620 261 A CB -0.761 18.199 19.000 -0.065 0.000 0.822 261 A HN 0.470 nan 8.150 nan 0.000 0.443 262 I N -0.453 119.971 120.570 -0.243 0.000 2.163 262 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 262 I C 2.445 178.452 176.117 -0.183 0.000 1.081 262 I CA 1.746 62.883 61.300 -0.272 0.000 1.353 262 I CB -0.523 37.147 38.000 -0.549 0.000 1.054 262 I HN 0.458 nan 8.210 nan 0.000 0.407 263 N N 1.117 119.691 118.700 -0.210 0.000 2.094 263 N HA -0.273 4.466 4.740 -0.001 0.000 0.191 263 N C 2.010 177.512 175.510 -0.014 0.000 1.023 263 N CA 1.582 54.632 53.050 -0.000 0.000 0.857 263 N CB -0.159 38.307 38.487 -0.034 0.000 1.013 263 N HN 0.148 nan 8.380 nan 0.000 0.426 264 R N -0.220 120.241 120.500 -0.064 0.000 2.075 264 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 264 R C 2.015 178.304 176.300 -0.019 0.000 1.126 264 R CA 1.333 57.410 56.100 -0.039 0.000 0.963 264 R CB -0.407 29.866 30.300 -0.046 0.000 0.858 264 R HN 0.302 nan 8.270 nan 0.000 0.435 265 A N 1.875 124.679 122.820 -0.027 0.000 1.908 265 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 265 A C 2.177 179.766 177.584 0.007 0.000 1.181 265 A CA 1.780 53.809 52.037 -0.014 0.000 0.627 265 A CB -0.682 18.302 19.000 -0.026 0.000 0.818 265 A HN 0.616 nan 8.150 nan 0.000 0.445 266 I N -3.633 116.953 120.570 0.027 0.000 2.617 266 I HA 0.169 4.339 4.170 -0.001 0.000 0.256 266 I C 2.043 178.180 176.117 0.033 0.000 1.167 266 I CA 1.150 62.477 61.300 0.045 0.000 1.469 266 I CB -0.235 37.820 38.000 0.091 0.000 1.098 266 I HN 0.148 nan 8.210 nan 0.000 0.436 267 A N 0.663 123.499 122.820 0.027 0.000 2.259 267 A HA -0.061 4.258 4.320 -0.001 0.000 0.208 267 A C 1.596 179.186 177.584 0.010 0.000 1.201 267 A CA 1.157 53.204 52.037 0.017 0.000 0.824 267 A CB -0.713 18.295 19.000 0.013 0.000 0.838 267 A HN 0.589 nan 8.150 nan 0.000 0.485 268 D N -0.672 119.733 120.400 0.009 0.000 2.324 268 D HA -0.001 4.638 4.640 -0.001 0.000 0.212 268 D C 0.784 177.088 176.300 0.007 0.000 0.984 268 D CA 0.558 54.562 54.000 0.006 0.000 0.885 268 D CB 0.034 40.836 40.800 0.003 0.000 0.996 268 D HN 0.442 nan 8.370 nan 0.000 0.505 269 Q N 0.606 120.411 119.800 0.009 0.000 2.571 269 Q HA 0.625 4.964 4.340 -0.001 0.000 0.222 269 Q C -1.134 174.871 176.000 0.008 0.000 1.167 269 Q CA -0.459 55.349 55.803 0.008 0.000 0.966 269 Q CB 1.588 30.331 28.738 0.009 0.000 1.274 269 Q HN 0.194 nan 8.270 nan 0.000 0.552 270 A N 2.476 125.299 122.820 0.006 0.000 2.566 270 A HA 0.687 5.007 4.320 -0.001 0.000 0.297 270 A C -1.025 176.561 177.584 0.004 0.000 1.059 270 A CA -0.888 51.152 52.037 0.005 0.000 0.691 270 A CB 1.432 20.435 19.000 0.005 0.000 1.282 270 A HN 0.601 nan 8.150 nan 0.000 0.401 271 R N -0.079 120.422 120.500 0.003 0.000 2.893 271 R HA 0.802 5.142 4.340 -0.001 0.000 0.245 271 R C -0.682 175.619 176.300 0.002 0.000 1.192 271 R CA -0.736 55.365 56.100 0.002 0.000 1.077 271 R CB 1.383 31.684 30.300 0.002 0.000 1.253 271 R HN 0.598 nan 8.270 nan 0.000 0.505 272 T N 1.337 115.892 114.554 0.002 0.000 2.829 272 T HA 0.546 4.896 4.350 -0.001 0.000 0.282 272 T C -0.125 174.575 174.700 0.001 0.000 0.990 272 T CA -0.342 61.759 62.100 0.001 0.000 1.028 272 T CB 0.529 69.399 68.868 0.002 0.000 0.951 272 T HN 0.248 nan 8.240 nan 0.000 0.460 273 I N 1.884 122.454 120.570 -0.000 0.000 3.145 273 I HA 0.515 4.685 4.170 -0.001 0.000 0.313 273 I C -0.043 176.075 176.117 0.000 0.000 1.122 273 I CA -1.358 59.942 61.300 0.000 0.000 0.987 273 I CB 2.243 40.242 38.000 -0.001 0.000 1.236 273 I HN 0.285 nan 8.210 nan 0.000 0.453 274 R N 3.078 123.580 120.500 0.002 0.000 2.265 274 R HA 0.690 5.029 4.340 -0.001 0.000 0.319 274 R C -1.076 175.226 176.300 0.004 0.000 1.006 274 R CA -0.484 55.618 56.100 0.004 0.000 0.880 274 R CB 1.361 31.666 30.300 0.008 0.000 1.077 274 R HN 0.449 nan 8.270 nan 0.000 0.454 275 I N 4.300 124.870 120.570 -0.001 0.000 2.545 275 I HA 0.317 4.487 4.170 -0.001 0.000 0.292 275 I C -1.812 174.302 176.117 -0.004 0.000 1.040 275 I CA -2.507 58.788 61.300 -0.010 0.000 1.068 275 I CB 2.522 40.504 38.000 -0.030 0.000 1.251 275 I HN 0.394 nan 8.210 nan 0.000 0.424 276 P HA 0.017 nan 4.420 nan 0.000 0.267 276 P C 0.853 178.161 177.300 0.013 0.000 1.200 276 P CA -0.131 63.015 63.100 0.077 0.000 0.772 276 P CB 1.221 33.068 31.700 0.245 0.000 0.855 277 V N 2.210 122.172 119.914 0.081 0.000 2.407 277 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 277 V C 2.601 178.723 176.094 0.046 0.000 1.055 277 V CA 2.255 64.586 62.300 0.051 0.000 1.049 277 V CB -1.624 30.238 31.823 0.066 0.000 0.662 277 V HN 0.760 nan 8.190 nan 0.000 0.455 278 H N -0.934 118.152 119.070 0.026 0.000 2.421 278 H HA -0.196 4.360 4.556 -0.001 0.000 0.298 278 H C 2.123 177.481 175.328 0.050 0.000 1.087 278 H CA 2.102 58.172 56.048 0.036 0.000 1.330 278 H CB -0.389 29.393 29.762 0.033 0.000 1.388 278 H HN 0.433 nan 8.280 nan 0.000 0.526 279 M N 1.239 120.428 119.600 -0.684 0.000 2.098 279 M HA -0.018 4.461 4.480 -0.001 0.000 0.262 279 M C 2.326 178.536 176.300 -0.151 0.000 1.072 279 M CA 1.021 56.064 55.300 -0.429 0.000 1.133 279 M CB -0.558 31.778 32.600 -0.439 0.000 1.344 279 M HN 0.069 nan 8.290 nan 0.000 0.414 280 V N 0.346 120.190 119.914 -0.116 0.000 2.568 280 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 280 V C 2.183 178.263 176.094 -0.024 0.000 1.072 280 V CA 1.921 64.191 62.300 -0.049 0.000 1.084 280 V CB -0.893 30.912 31.823 -0.031 0.000 0.676 280 V HN 0.468 nan 8.190 nan 0.000 0.469 281 E N 0.186 120.378 120.200 -0.013 0.000 2.076 281 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 281 E C 2.465 179.075 176.600 0.016 0.000 0.979 281 E CA 1.485 57.892 56.400 0.012 0.000 0.807 281 E CB -0.343 29.381 29.700 0.040 0.000 0.761 281 E HN 0.774 nan 8.360 nan 0.000 0.454 282 T N -1.251 113.325 114.554 0.037 0.000 2.904 282 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 282 T C 1.969 176.678 174.700 0.015 0.000 1.059 282 T CA 0.710 62.851 62.100 0.067 0.000 1.137 282 T CB -0.317 68.682 68.868 0.217 0.000 0.879 282 T HN 0.072 nan 8.240 nan 0.000 0.467 283 I N 1.980 122.556 120.570 0.010 0.000 2.361 283 I HA -0.160 4.009 4.170 -0.001 0.000 0.251 283 I C 2.403 178.504 176.117 -0.027 0.000 1.133 283 I CA 1.494 62.791 61.300 -0.005 0.000 1.413 283 I CB -0.477 37.517 38.000 -0.009 0.000 1.073 283 I HN 0.442 nan 8.210 nan 0.000 0.424 284 N N 0.415 119.100 118.700 -0.025 0.000 2.250 284 N HA -0.164 4.576 4.740 -0.001 0.000 0.181 284 N C 1.879 177.361 175.510 -0.047 0.000 1.017 284 N CA 0.488 53.521 53.050 -0.029 0.000 0.866 284 N CB 0.014 38.490 38.487 -0.018 0.000 0.985 284 N HN 0.268 nan 8.380 nan 0.000 0.429 285 K N 1.026 121.392 120.400 -0.057 0.000 2.057 285 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 285 K C 1.858 178.375 176.600 -0.139 0.000 1.049 285 K CA 0.802 57.037 56.287 -0.087 0.000 0.931 285 K CB 0.015 32.462 32.500 -0.089 0.000 0.714 285 K HN 0.001 nan 8.250 nan 0.000 0.440 286 L N 1.253 122.375 121.223 -0.169 0.000 1.970 286 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 286 L C 2.292 179.090 176.870 -0.119 0.000 1.071 286 L CA 1.755 56.470 54.840 -0.207 0.000 0.751 286 L CB -1.069 40.883 42.059 -0.179 0.000 0.889 286 L HN 0.137 nan 8.230 nan 0.000 0.432 287 S N -0.719 114.936 115.700 -0.075 0.000 2.374 287 S HA -0.216 4.253 4.470 -0.001 0.000 0.227 287 S C 1.960 176.531 174.600 -0.049 0.000 1.037 287 S CA 1.348 59.519 58.200 -0.048 0.000 1.024 287 S CB -0.278 62.903 63.200 -0.032 0.000 0.861 287 S HN 0.406 nan 8.310 nan 0.000 0.456 288 R N 0.471 120.939 120.500 -0.053 0.000 2.092 288 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 288 R C 2.516 178.783 176.300 -0.055 0.000 1.119 288 R CA 1.602 57.674 56.100 -0.046 0.000 0.970 288 R CB -0.886 29.388 30.300 -0.043 0.000 0.864 288 R HN 0.346 nan 8.270 nan 0.000 0.440 289 T N 1.230 115.736 114.554 -0.079 0.000 2.652 289 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 289 T C 2.012 176.670 174.700 -0.070 0.000 1.039 289 T CA 1.602 63.649 62.100 -0.087 0.000 1.153 289 T CB -0.341 68.445 68.868 -0.136 0.000 0.863 289 T HN 0.394 nan 8.240 nan 0.000 0.428 290 A N 1.668 124.447 122.820 -0.068 0.000 1.873 290 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 290 A C 2.367 179.926 177.584 -0.043 0.000 1.193 290 A CA 1.934 53.938 52.037 -0.054 0.000 0.629 290 A CB -0.624 18.349 19.000 -0.045 0.000 0.826 290 A HN 0.418 nan 8.150 nan 0.000 0.447 291 R N -1.428 119.051 120.500 -0.035 0.000 2.120 291 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 291 R C 2.500 178.785 176.300 -0.025 0.000 1.123 291 R CA 1.480 57.565 56.100 -0.025 0.000 0.975 291 R CB -0.191 30.097 30.300 -0.019 0.000 0.866 291 R HN 0.643 nan 8.270 nan 0.000 0.446 292 Q N 0.990 120.771 119.800 -0.031 0.000 2.016 292 Q HA -0.082 4.257 4.340 -0.001 0.000 0.200 292 Q C 1.906 177.890 176.000 -0.026 0.000 0.978 292 Q CA 1.604 57.390 55.803 -0.028 0.000 0.833 292 Q CB -0.319 28.400 28.738 -0.032 0.000 0.895 292 Q HN 0.306 nan 8.270 nan 0.000 0.427 293 L N 0.438 121.641 121.223 -0.033 0.000 2.043 293 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 293 L C 2.721 179.577 176.870 -0.025 0.000 1.075 293 L CA 1.992 56.814 54.840 -0.030 0.000 0.752 293 L CB -0.620 41.416 42.059 -0.038 0.000 0.891 293 L HN 0.458 nan 8.230 nan 0.000 0.432 294 Q N -0.394 119.391 119.800 -0.025 0.000 2.084 294 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 294 Q C 2.221 178.214 176.000 -0.012 0.000 0.978 294 Q CA 1.388 57.180 55.803 -0.018 0.000 0.844 294 Q CB 0.045 28.775 28.738 -0.014 0.000 0.898 294 Q HN 0.473 nan 8.270 nan 0.000 0.426 295 Q N 0.097 119.889 119.800 -0.013 0.000 2.291 295 Q HA -0.150 4.189 4.340 -0.001 0.000 0.206 295 Q C 1.250 177.244 176.000 -0.010 0.000 0.976 295 Q CA 1.220 57.017 55.803 -0.010 0.000 0.875 295 Q CB 0.187 28.918 28.738 -0.012 0.000 0.927 295 Q HN 0.571 nan 8.270 nan 0.000 0.450 296 E N -0.879 119.314 120.200 -0.012 0.000 2.307 296 E HA 0.003 4.352 4.350 -0.001 0.000 0.195 296 E C 1.361 177.957 176.600 -0.008 0.000 0.975 296 E CA -0.064 56.330 56.400 -0.010 0.000 0.878 296 E CB 0.467 30.160 29.700 -0.012 0.000 0.845 296 E HN 0.084 nan 8.360 nan 0.000 0.488 297 L N -0.862 120.356 121.223 -0.009 0.000 2.354 297 L HA 0.227 4.567 4.340 -0.001 0.000 0.212 297 L C 1.547 178.417 176.870 -0.000 0.000 1.091 297 L CA 1.387 56.223 54.840 -0.006 0.000 0.828 297 L CB -0.557 41.495 42.059 -0.012 0.000 0.973 297 L HN 0.274 nan 8.230 nan 0.000 0.461 298 G N 1.128 109.929 108.800 0.001 0.000 2.136 298 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 298 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 298 G C 0.370 175.279 174.900 0.014 0.000 0.989 298 G CA 0.583 45.689 45.100 0.009 0.000 0.682 298 G HN 0.551 nan 8.290 nan 0.000 0.522 299 R N -1.648 118.855 120.500 0.006 0.000 2.741 299 R HA 0.572 4.911 4.340 -0.001 0.000 0.276 299 R C -1.011 175.282 176.300 -0.011 0.000 1.028 299 R CA -1.111 54.992 56.100 0.005 0.000 0.865 299 R CB 0.704 31.006 30.300 0.003 0.000 1.268 299 R HN 0.130 nan 8.270 nan 0.000 0.475 300 E N 2.393 122.582 120.200 -0.019 0.000 2.338 300 E HA 0.203 4.553 4.350 -0.001 0.000 0.272 300 E C -1.973 174.583 176.600 -0.073 0.000 1.029 300 E CA -1.745 54.628 56.400 -0.044 0.000 0.872 300 E CB 0.964 30.634 29.700 -0.050 0.000 1.015 300 E HN 0.335 nan 8.360 nan 0.000 0.417 301 P HA -0.036 nan 4.420 nan 0.000 0.274 301 P C -0.443 176.756 177.300 -0.168 0.000 1.237 301 P CA -0.296 62.746 63.100 -0.096 0.000 0.793 301 P CB 0.911 32.566 31.700 -0.076 0.000 0.977 302 S N 1.029 116.641 115.700 -0.146 0.000 2.632 302 S HA 0.190 4.659 4.470 -0.001 0.000 0.267 302 S C 1.129 175.619 174.600 -0.185 0.000 1.276 302 S CA -0.324 57.748 58.200 -0.214 0.000 0.998 302 S CB -0.038 63.105 63.200 -0.096 0.000 0.953 302 S HN 0.417 nan 8.310 nan 0.000 0.547 303 Y N 0.155 120.451 120.300 -0.007 0.000 2.207 303 Y HA -0.140 4.409 4.550 -0.001 0.000 0.287 303 Y C 2.770 178.676 175.900 0.009 0.000 1.156 303 Y CA 1.544 59.642 58.100 -0.003 0.000 1.182 303 Y CB -0.363 38.099 38.460 0.004 0.000 0.979 303 Y HN 0.829 nan 8.280 nan 0.000 0.521 304 E N 1.075 121.361 120.200 0.143 0.000 2.085 304 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 304 E C 1.651 178.285 176.600 0.057 0.000 0.994 304 E CA 1.944 58.400 56.400 0.093 0.000 0.801 304 E CB -0.170 29.568 29.700 0.064 0.000 0.743 304 E HN 0.523 nan 8.360 nan 0.000 0.453 305 E N -0.284 119.930 120.200 0.023 0.000 2.107 305 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 305 E C 2.236 178.833 176.600 -0.005 0.000 0.982 305 E CA 1.139 57.540 56.400 0.002 0.000 0.809 305 E CB -0.137 29.550 29.700 -0.021 0.000 0.756 305 E HN 0.398 nan 8.360 nan 0.000 0.459 306 I N 1.103 121.672 120.570 -0.002 0.000 2.315 306 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 306 I C 2.509 178.604 176.117 -0.036 0.000 1.117 306 I CA 0.717 62.000 61.300 -0.029 0.000 1.404 306 I CB -0.262 37.733 38.000 -0.007 0.000 1.071 306 I HN 0.065 nan 8.210 nan 0.000 0.419 307 A N 0.427 123.269 122.820 0.037 0.000 1.969 307 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 307 A C 2.203 179.824 177.584 0.062 0.000 1.169 307 A CA 1.765 53.852 52.037 0.084 0.000 0.635 307 A CB -0.423 18.665 19.000 0.147 0.000 0.810 307 A HN 0.355 nan 8.150 nan 0.000 0.445 308 E N 0.304 120.526 120.200 0.037 0.000 2.072 308 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 308 E C 2.052 178.655 176.600 0.005 0.000 0.985 308 E CA 1.511 57.929 56.400 0.029 0.000 0.801 308 E CB -0.452 29.260 29.700 0.019 0.000 0.750 308 E HN 0.468 nan 8.360 nan 0.000 0.452 309 A N 0.423 123.228 122.820 -0.026 0.000 1.902 309 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 309 A C 1.759 179.296 177.584 -0.077 0.000 1.181 309 A CA 1.465 53.471 52.037 -0.050 0.000 0.623 309 A CB -0.347 18.611 19.000 -0.069 0.000 0.818 309 A HN 0.215 nan 8.150 nan 0.000 0.443 310 M N -1.108 118.409 119.600 -0.139 0.000 2.293 310 M HA 0.355 4.834 4.480 -0.001 0.000 0.209 310 M C 1.397 177.700 176.300 0.004 0.000 1.239 310 M CA 0.919 56.085 55.300 -0.223 0.000 1.845 310 M CB -2.019 30.154 32.600 -0.712 0.000 1.093 310 M HN 0.639 nan 8.290 nan 0.000 0.891 311 G N 1.763 110.687 108.800 0.208 0.000 3.147 311 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.605 311 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.605 311 G C -2.328 172.677 174.900 0.174 0.000 1.632 311 G CA -0.708 44.561 45.100 0.281 0.000 1.148 311 G HN 0.489 nan 8.290 nan 0.000 0.587 312 P HA 0.405 nan 4.420 nan 0.000 0.273 312 P C 1.110 178.502 177.300 0.153 0.000 1.250 312 P CA 1.307 64.482 63.100 0.125 0.000 0.793 312 P CB 0.536 32.278 31.700 0.071 0.000 1.011 313 G N -1.286 107.552 108.800 0.064 0.000 2.175 313 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.244 313 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.244 313 G C -0.693 174.076 174.900 -0.219 0.000 0.982 313 G CA -0.307 44.745 45.100 -0.080 0.000 0.641 313 G HN 0.458 nan 8.290 nan 0.000 0.527 314 W N 1.704 123.008 121.300 0.006 0.000 2.683 314 W HA 0.598 5.258 4.660 -0.001 0.000 0.329 314 W C -0.451 176.073 176.519 0.009 0.000 1.037 314 W CA -0.228 57.121 57.345 0.007 0.000 1.232 314 W CB 1.599 31.066 29.460 0.011 0.000 1.390 314 W HN 0.291 nan 8.180 nan 0.000 0.465 315 D N 0.491 121.030 120.400 0.231 0.000 2.493 315 D HA 0.551 5.191 4.640 -0.001 0.000 0.239 315 D C 0.875 177.271 176.300 0.159 0.000 1.049 315 D CA -0.693 53.395 54.000 0.146 0.000 1.008 315 D CB 0.900 41.741 40.800 0.068 0.000 1.398 315 D HN 0.351 nan 8.370 nan 0.000 0.513 316 A N 0.612 123.506 122.820 0.123 0.000 1.927 316 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 316 A C 1.925 179.545 177.584 0.060 0.000 1.185 316 A CA 2.343 54.459 52.037 0.131 0.000 0.639 316 A CB -0.819 18.256 19.000 0.126 0.000 0.820 316 A HN 0.681 nan 8.150 nan 0.000 0.451 317 K N -0.661 119.755 120.400 0.027 0.000 2.026 317 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 317 K C 2.359 178.941 176.600 -0.030 0.000 1.048 317 K CA 1.482 57.751 56.287 -0.030 0.000 0.929 317 K CB -0.236 32.249 32.500 -0.026 0.000 0.713 317 K HN 0.439 nan 8.250 nan 0.000 0.439 318 R N 0.797 121.316 120.500 0.031 0.000 2.115 318 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 318 R C 2.287 178.725 176.300 0.230 0.000 1.111 318 R CA 1.404 57.535 56.100 0.053 0.000 0.976 318 R CB -0.178 30.090 30.300 -0.053 0.000 0.870 318 R HN 0.294 nan 8.270 nan 0.000 0.445 319 V N -0.842 119.256 119.914 0.307 0.000 2.667 319 V HA -0.108 4.012 4.120 -0.001 0.000 0.252 319 V C 1.825 177.935 176.094 0.026 0.000 1.065 319 V CA 1.981 64.446 62.300 0.275 0.000 1.083 319 V CB -0.172 31.754 31.823 0.173 0.000 0.692 319 V HN 0.366 nan 8.190 nan 0.000 0.468 320 E N -0.375 119.705 120.200 -0.201 0.000 2.046 320 E HA -0.179 4.170 4.350 -0.001 0.000 0.190 320 E C 2.256 178.703 176.600 -0.256 0.000 0.982 320 E CA 1.198 57.281 56.400 -0.529 0.000 0.800 320 E CB 0.003 29.184 29.700 -0.864 0.000 0.756 320 E HN 0.621 nan 8.360 nan 0.000 0.449 321 E N 0.068 120.182 120.200 -0.144 0.000 2.077 321 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 321 E C 2.136 178.712 176.600 -0.040 0.000 0.989 321 E CA 1.478 57.825 56.400 -0.088 0.000 0.800 321 E CB -0.501 29.160 29.700 -0.065 0.000 0.746 321 E HN 0.277 nan 8.360 nan 0.000 0.452 322 T N 1.615 116.181 114.554 0.020 0.000 2.812 322 T HA -0.094 4.256 4.350 -0.001 0.000 0.264 322 T C 1.724 176.444 174.700 0.034 0.000 1.042 322 T CA 0.404 62.544 62.100 0.067 0.000 1.140 322 T CB -0.203 68.799 68.868 0.224 0.000 0.870 322 T HN -0.001 nan 8.240 nan 0.000 0.445 323 L N 1.406 122.639 121.223 0.015 0.000 2.447 323 L HA 0.032 4.371 4.340 -0.001 0.000 0.225 323 L C 2.023 178.876 176.870 -0.028 0.000 1.148 323 L CA 1.351 56.190 54.840 -0.003 0.000 0.808 323 L CB -0.748 41.316 42.059 0.009 0.000 0.928 323 L HN 0.201 nan 8.230 nan 0.000 0.448 324 K N -0.415 119.959 120.400 -0.044 0.000 2.362 324 K HA -0.041 4.278 4.320 -0.001 0.000 0.200 324 K C 1.591 178.175 176.600 -0.026 0.000 1.046 324 K CA 1.255 57.514 56.287 -0.047 0.000 0.952 324 K CB -0.042 32.426 32.500 -0.053 0.000 0.753 324 K HN 0.518 nan 8.250 nan 0.000 0.466 325 I N -3.236 117.324 120.570 -0.016 0.000 3.956 325 I HA 0.253 4.422 4.170 -0.001 0.000 0.333 325 I C 0.533 176.644 176.117 -0.009 0.000 1.302 325 I CA -0.559 60.734 61.300 -0.012 0.000 1.122 325 I CB 0.245 38.238 38.000 -0.012 0.000 1.013 325 I HN -0.224 nan 8.210 nan 0.000 0.405 326 A N 1.398 124.213 122.820 -0.009 0.000 2.287 326 A HA 0.200 4.519 4.320 -0.001 0.000 0.273 326 A C 1.106 178.687 177.584 -0.006 0.000 1.091 326 A CA -0.296 51.737 52.037 -0.008 0.000 0.817 326 A CB 0.749 19.745 19.000 -0.007 0.000 1.069 326 A HN 0.498 nan 8.150 nan 0.000 0.492 327 Q N -0.597 119.200 119.800 -0.005 0.000 2.432 327 Q HA -0.006 4.334 4.340 -0.001 0.000 0.205 327 Q C -0.383 175.617 176.000 0.000 0.000 0.945 327 Q CA 0.990 56.793 55.803 -0.001 0.000 0.924 327 Q CB 0.104 28.841 28.738 -0.001 0.000 1.016 327 Q HN 0.782 nan 8.270 nan 0.000 0.503 328 E N 0.367 120.565 120.200 -0.003 0.000 3.108 328 E HA 0.138 4.487 4.350 -0.001 0.000 0.228 328 E C -2.238 174.358 176.600 -0.006 0.000 1.176 328 E CA -1.595 54.804 56.400 -0.002 0.000 0.881 328 E CB 1.508 31.206 29.700 -0.002 0.000 1.354 328 E HN 0.234 nan 8.360 nan 0.000 0.400 329 P HA -0.133 nan 4.420 nan 0.000 0.215 329 P C 0.452 177.718 177.300 -0.057 0.000 1.153 329 P CA 0.812 63.882 63.100 -0.050 0.000 0.853 329 P CB 0.351 32.004 31.700 -0.078 0.000 0.788 330 V N -1.205 118.638 119.914 -0.119 0.000 2.769 330 V HA 0.450 4.569 4.120 -0.001 0.000 0.312 330 V C 0.097 176.161 176.094 -0.049 0.000 1.058 330 V CA -0.559 61.674 62.300 -0.112 0.000 0.952 330 V CB 1.910 33.381 31.823 -0.587 0.000 1.019 330 V HN -0.165 nan 8.190 nan 0.000 0.445 331 S N 3.391 119.018 115.700 -0.121 0.000 2.669 331 S HA 0.705 5.174 4.470 -0.001 0.000 0.315 331 S C -0.748 173.695 174.600 -0.262 0.000 1.106 331 S CA -0.228 57.816 58.200 -0.261 0.000 1.107 331 S CB 0.030 62.952 63.200 -0.463 0.000 0.990 331 S HN 0.687 nan 8.310 nan 0.000 0.471 332 L N 0.000 121.160 121.223 -0.105 0.000 2.949 332 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 332 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 332 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502