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 2xvr_1_F DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.896 176.870 0.043 0.000 1.165 100 L CA 0.000 54.876 54.840 0.060 0.000 0.813 100 L CB 0.000 42.103 42.059 0.074 0.000 0.961 101 T N 2.558 117.138 114.554 0.043 0.000 2.965 101 T HA 0.947 5.297 4.350 -0.000 0.000 0.306 101 T C -0.566 174.154 174.700 0.033 0.000 0.991 101 T CA 0.209 62.327 62.100 0.031 0.000 1.001 101 T CB 1.384 70.267 68.868 0.025 0.000 0.984 101 T HN 0.968 nan 8.240 nan 0.000 0.446 102 A N 2.637 125.473 122.820 0.028 0.000 2.809 102 A HA 0.718 5.038 4.320 -0.000 0.000 0.310 102 A C -1.777 175.819 177.584 0.020 0.000 1.138 102 A CA -0.858 51.195 52.037 0.027 0.000 0.610 102 A CB 0.448 19.472 19.000 0.039 0.000 1.432 102 A HN 0.532 nan 8.150 nan 0.000 0.597 103 D N 0.999 121.412 120.400 0.022 0.000 2.350 103 D HA 0.390 5.030 4.640 -0.000 0.000 0.249 103 D C 0.078 176.394 176.300 0.027 0.000 1.119 103 D CA 0.198 54.209 54.000 0.018 0.000 0.886 103 D CB 1.265 42.075 40.800 0.016 0.000 1.195 103 D HN 0.288 nan 8.370 nan 0.000 0.437 104 V N 4.410 124.337 119.914 0.021 0.000 2.266 104 V HA 0.000 4.120 4.120 -0.000 0.000 0.240 104 V C 1.521 177.655 176.094 0.066 0.000 1.225 104 V CA 0.272 62.594 62.300 0.037 0.000 1.237 104 V CB -0.768 31.057 31.823 0.004 0.000 1.343 104 V HN 0.440 nan 8.190 nan 0.000 0.496 105 L N 2.694 123.957 121.223 0.066 0.000 2.316 105 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 105 L C 2.073 178.982 176.870 0.065 0.000 1.070 105 L CA 0.483 55.358 54.840 0.058 0.000 0.820 105 L CB -0.069 42.019 42.059 0.047 0.000 0.992 105 L HN 0.394 nan 8.230 nan 0.000 0.466 106 I N -0.620 119.999 120.570 0.082 0.000 2.286 106 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 106 I C 2.472 178.622 176.117 0.055 0.000 1.104 106 I CA 1.645 62.986 61.300 0.068 0.000 1.397 106 I CB -0.736 37.318 38.000 0.090 0.000 1.072 106 I HN 0.261 nan 8.210 nan 0.000 0.417 107 Y N 2.319 122.603 120.300 -0.028 0.000 2.224 107 Y HA -0.276 4.274 4.550 -0.000 0.000 0.289 107 Y C 2.219 178.089 175.900 -0.050 0.000 1.146 107 Y CA 1.740 59.811 58.100 -0.049 0.000 1.182 107 Y CB -0.104 38.331 38.460 -0.041 0.000 0.983 107 Y HN 0.208 nan 8.280 nan 0.000 0.524 108 D N 0.286 120.738 120.400 0.087 0.000 2.097 108 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 108 D C 2.144 178.396 176.300 -0.080 0.000 0.989 108 D CA 1.817 55.826 54.000 0.015 0.000 0.827 108 D CB -0.393 40.433 40.800 0.044 0.000 0.966 108 D HN 0.507 nan 8.370 nan 0.000 0.456 109 I N 0.457 120.983 120.570 -0.074 0.000 2.716 109 I HA -0.081 4.089 4.170 -0.000 0.000 0.259 109 I C 0.793 176.816 176.117 -0.157 0.000 1.172 109 I CA 0.196 61.439 61.300 -0.095 0.000 1.478 109 I CB 0.330 38.295 38.000 -0.059 0.000 1.104 109 I HN -0.120 nan 8.210 nan 0.000 0.439 110 E N 1.666 121.742 120.200 -0.208 0.000 2.414 110 E HA -0.125 4.225 4.350 -0.000 0.000 0.263 110 E C -0.322 176.078 176.600 -0.333 0.000 1.000 110 E CA -0.180 56.051 56.400 -0.281 0.000 0.914 110 E CB 0.420 29.920 29.700 -0.333 0.000 0.948 110 E HN 0.129 nan 8.360 nan 0.000 0.444 111 D N 2.211 122.442 120.400 -0.281 0.000 2.389 111 D HA 0.272 4.912 4.640 -0.000 0.000 0.247 111 D C -1.292 174.843 176.300 -0.274 0.000 1.128 111 D CA -0.023 53.829 54.000 -0.246 0.000 0.884 111 D CB 1.021 41.700 40.800 -0.202 0.000 1.194 111 D HN 0.435 nan 8.370 nan 0.000 0.441 112 A N 4.158 126.842 122.820 -0.227 0.000 2.330 112 A HA 0.706 5.026 4.320 -0.000 0.000 0.327 112 A C -0.683 176.839 177.584 -0.103 0.000 1.155 112 A CA -0.714 51.210 52.037 -0.189 0.000 0.803 112 A CB 0.992 19.887 19.000 -0.175 0.000 1.208 112 A HN 0.543 nan 8.150 nan 0.000 0.477 113 M N 2.629 122.190 119.600 -0.065 0.000 2.326 113 M HA 0.305 4.785 4.480 -0.000 0.000 0.292 113 M C -0.333 176.010 176.300 0.072 0.000 1.081 113 M CA -0.604 54.703 55.300 0.012 0.000 0.919 113 M CB 1.957 34.570 32.600 0.022 0.000 1.634 113 M HN 0.843 nan 8.290 nan 0.000 0.451 114 N N 0.885 119.633 118.700 0.081 0.000 2.308 114 N HA 0.120 4.860 4.740 -0.000 0.000 0.224 114 N C 0.042 175.711 175.510 0.265 0.000 1.024 114 N CA 0.620 53.790 53.050 0.200 0.000 1.118 114 N CB -0.262 38.278 38.487 0.088 0.000 1.399 114 N HN 0.807 nan 8.380 nan 0.000 0.594 115 H N -0.733 118.385 119.070 0.080 0.000 2.971 115 H HA -0.207 4.349 4.556 0.000 0.000 0.281 115 H C -0.814 174.549 175.328 0.059 0.000 1.131 115 H CA 0.957 57.025 56.048 0.033 0.000 1.166 115 H CB -2.101 27.697 29.762 0.061 0.000 1.311 115 H HN 0.445 nan 8.280 nan 0.000 0.349 116 Y N -1.008 119.348 120.300 0.093 0.000 2.365 116 Y HA 0.396 4.946 4.550 -0.000 0.000 0.340 116 Y C 0.910 176.846 175.900 0.060 0.000 1.016 116 Y CA -0.793 57.352 58.100 0.075 0.000 1.196 116 Y CB 1.006 39.493 38.460 0.045 0.000 1.167 116 Y HN 0.048 nan 8.280 nan 0.000 0.509 117 D N 3.070 123.547 120.400 0.128 0.000 2.320 117 D HA -0.120 4.519 4.640 -0.000 0.000 0.228 117 D C 1.483 177.880 176.300 0.161 0.000 0.978 117 D CA 1.885 55.931 54.000 0.077 0.000 0.905 117 D CB 0.190 41.028 40.800 0.064 0.000 1.051 117 D HN 0.443 nan 8.370 nan 0.000 0.471 118 V N -2.753 117.272 119.914 0.184 0.000 2.908 118 V HA 0.520 4.640 4.120 -0.000 0.000 0.240 118 V C 0.765 176.984 176.094 0.207 0.000 1.117 118 V CA -0.085 62.326 62.300 0.185 0.000 1.133 118 V CB -0.018 31.890 31.823 0.142 0.000 0.857 118 V HN -0.050 nan 8.190 nan 0.000 0.478 119 R N 0.131 120.770 120.500 0.231 0.000 2.817 119 R HA 0.612 4.952 4.340 -0.000 0.000 0.268 119 R C -0.621 175.798 176.300 0.199 0.000 1.027 119 R CA -0.271 55.930 56.100 0.167 0.000 0.928 119 R CB 1.516 31.855 30.300 0.065 0.000 1.228 119 R HN 0.326 nan 8.270 nan 0.000 0.469 120 S N 0.686 116.459 115.700 0.122 0.000 2.592 120 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 120 S C -0.605 174.094 174.600 0.164 0.000 1.326 120 S CA -0.114 58.188 58.200 0.171 0.000 1.024 120 S CB 0.453 63.733 63.200 0.133 0.000 0.921 120 S HN 0.274 nan 8.310 nan 0.000 0.527 121 E N 2.462 122.768 120.200 0.178 0.000 2.263 121 E HA 0.324 4.674 4.350 -0.000 0.000 0.268 121 E C -1.569 175.088 176.600 0.095 0.000 0.884 121 E CA -0.440 56.035 56.400 0.125 0.000 0.766 121 E CB 1.753 31.498 29.700 0.075 0.000 1.196 121 E HN 0.692 nan 8.360 nan 0.000 0.416 122 Y N -1.142 119.127 120.300 -0.052 0.000 2.545 122 Y HA 0.726 5.276 4.550 -0.000 0.000 0.348 122 Y C -0.574 175.288 175.900 -0.063 0.000 1.002 122 Y CA -1.091 56.958 58.100 -0.084 0.000 1.039 122 Y CB 1.427 39.849 38.460 -0.064 0.000 1.271 122 Y HN 0.215 nan 8.280 nan 0.000 0.467 123 T N 0.392 114.910 114.554 -0.060 0.000 2.812 123 T HA 0.755 5.105 4.350 -0.000 0.000 0.282 123 T C -0.585 174.114 174.700 -0.002 0.000 0.990 123 T CA -0.433 61.597 62.100 -0.116 0.000 0.960 123 T CB 0.992 69.808 68.868 -0.087 0.000 0.948 123 T HN 1.111 nan 8.240 nan 0.000 0.438 124 S N 2.389 118.074 115.700 -0.026 0.000 2.632 124 S HA 0.674 5.144 4.470 -0.000 0.000 0.289 124 S C -0.732 173.864 174.600 -0.006 0.000 1.115 124 S CA -1.191 57.029 58.200 0.033 0.000 0.889 124 S CB 1.576 64.847 63.200 0.118 0.000 1.116 124 S HN 1.028 nan 8.310 nan 0.000 0.486 125 Q N 0.681 120.483 119.800 0.004 0.000 2.222 125 Q HA 0.743 5.083 4.340 -0.000 0.000 0.252 125 Q C -1.276 174.721 176.000 -0.006 0.000 0.926 125 Q CA -0.924 54.875 55.803 -0.006 0.000 0.899 125 Q CB 0.729 29.466 28.738 -0.002 0.000 1.250 125 Q HN 0.590 nan 8.270 nan 0.000 0.441 126 L N 1.150 122.365 121.223 -0.012 0.000 2.319 126 L HA 0.863 5.203 4.340 -0.000 0.000 0.267 126 L C 0.553 177.419 176.870 -0.006 0.000 1.011 126 L CA 0.053 54.885 54.840 -0.013 0.000 0.818 126 L CB 1.695 43.741 42.059 -0.023 0.000 1.316 126 L HN 1.042 nan 8.230 nan 0.000 0.432 127 G N 0.777 109.576 108.800 -0.002 0.000 2.750 127 G HA2 0.085 4.045 3.960 -0.000 0.000 0.228 127 G HA3 0.085 4.045 3.960 -0.000 0.000 0.228 127 G C -1.063 173.844 174.900 0.010 0.000 1.367 127 G CA -0.071 45.033 45.100 0.006 0.000 0.871 127 G HN 0.998 nan 8.290 nan 0.000 0.560 128 E N -1.380 118.828 120.200 0.013 0.000 2.375 128 E HA 0.594 4.944 4.350 -0.000 0.000 0.280 128 E C -0.866 175.742 176.600 0.013 0.000 0.972 128 E CA -0.368 56.041 56.400 0.014 0.000 0.782 128 E CB 1.423 31.135 29.700 0.020 0.000 1.229 128 E HN 1.005 nan 8.360 nan 0.000 0.439 129 S N 1.598 117.304 115.700 0.011 0.000 2.585 129 S HA 0.674 5.144 4.470 -0.000 0.000 0.277 129 S C -0.625 173.982 174.600 0.011 0.000 1.241 129 S CA -0.447 57.759 58.200 0.010 0.000 1.041 129 S CB 0.428 63.633 63.200 0.007 0.000 0.987 129 S HN 0.431 nan 8.310 nan 0.000 0.512 130 L N 2.509 123.739 121.223 0.010 0.000 2.397 130 L HA 0.972 5.312 4.340 -0.000 0.000 0.251 130 L C -0.805 176.071 176.870 0.009 0.000 1.064 130 L CA -0.328 54.519 54.840 0.011 0.000 0.859 130 L CB 1.852 43.919 42.059 0.013 0.000 1.468 130 L HN 0.837 nan 8.230 nan 0.000 0.411 131 A N 1.755 124.580 122.820 0.009 0.000 2.587 131 A HA 0.946 5.266 4.320 -0.000 0.000 0.293 131 A C -1.673 175.916 177.584 0.008 0.000 1.087 131 A CA -0.320 51.722 52.037 0.008 0.000 0.692 131 A CB 1.913 20.918 19.000 0.007 0.000 1.291 131 A HN 0.758 nan 8.150 nan 0.000 0.407 132 M N -0.233 119.371 119.600 0.007 0.000 2.355 132 M HA 0.719 5.199 4.480 -0.000 0.000 0.232 132 M C -0.856 175.448 176.300 0.006 0.000 0.988 132 M CA -0.249 55.054 55.300 0.007 0.000 0.931 132 M CB 1.193 33.797 32.600 0.007 0.000 2.294 132 M HN 1.865 nan 8.290 nan 0.000 0.459 133 A N 2.213 125.036 122.820 0.005 0.000 2.567 133 A HA 1.085 5.405 4.320 -0.000 0.000 0.289 133 A C -1.467 176.119 177.584 0.004 0.000 1.177 133 A CA -0.204 51.836 52.037 0.005 0.000 0.694 133 A CB 1.453 20.456 19.000 0.004 0.000 1.292 133 A HN 1.526 nan 8.150 nan 0.000 0.425 134 A N -0.552 122.270 122.820 0.004 0.000 2.470 134 A HA 0.786 5.106 4.320 -0.000 0.000 0.271 134 A C -1.104 176.482 177.584 0.003 0.000 1.269 134 A CA -0.433 51.606 52.037 0.004 0.000 0.828 134 A CB 0.615 19.617 19.000 0.003 0.000 1.374 134 A HN 0.696 nan 8.150 nan 0.000 0.454 135 D N -0.930 119.472 120.400 0.003 0.000 2.312 135 D HA 0.523 5.163 4.640 -0.000 0.000 0.248 135 D C 0.956 177.257 176.300 0.003 0.000 1.086 135 D CA 1.531 55.532 54.000 0.003 0.000 0.948 135 D CB 1.199 42.000 40.800 0.003 0.000 1.162 135 D HN 1.278 nan 8.370 nan 0.000 0.446 136 G N 0.257 109.059 108.800 0.002 0.000 2.562 136 G HA2 0.239 4.199 3.960 -0.000 0.000 0.250 136 G HA3 0.239 4.199 3.960 -0.000 0.000 0.250 136 G C -0.672 174.229 174.900 0.002 0.000 1.269 136 G CA 0.026 45.128 45.100 0.002 0.000 0.919 136 G HN 0.939 nan 8.290 nan 0.000 0.574 137 A N -2.005 120.817 122.820 0.002 0.000 2.539 137 A HA 0.895 5.215 4.320 -0.000 0.000 0.296 137 A C -0.181 177.404 177.584 0.002 0.000 1.073 137 A CA 0.445 52.483 52.037 0.002 0.000 0.700 137 A CB 2.021 21.022 19.000 0.002 0.000 1.296 137 A HN 2.209 nan 8.150 nan 0.000 0.405 138 V N 1.929 121.844 119.914 0.002 0.000 3.109 138 V HA 0.699 4.819 4.120 -0.000 0.000 0.317 138 V C -0.947 175.148 176.094 0.002 0.000 1.074 138 V CA -0.654 61.648 62.300 0.002 0.000 1.033 138 V CB 1.500 33.324 31.823 0.002 0.000 1.111 138 V HN 0.757 nan 8.190 nan 0.000 0.458 139 L N 2.501 123.725 121.223 0.002 0.000 2.323 139 L HA 0.722 5.062 4.340 -0.000 0.000 0.265 139 L C -0.026 176.846 176.870 0.003 0.000 1.012 139 L CA -0.684 54.158 54.840 0.003 0.000 0.820 139 L CB 1.172 43.233 42.059 0.003 0.000 1.334 139 L HN 0.723 nan 8.230 nan 0.000 0.427 140 A N 1.447 124.269 122.820 0.003 0.000 2.412 140 A HA 0.685 5.005 4.320 -0.000 0.000 0.334 140 A C -0.393 177.193 177.584 0.004 0.000 1.419 140 A CA -0.350 51.689 52.037 0.003 0.000 0.930 140 A CB -0.081 18.921 19.000 0.003 0.000 1.149 140 A HN 0.758 nan 8.150 nan 0.000 0.515 141 E N 1.136 121.338 120.200 0.004 0.000 2.275 141 E HA 0.676 5.026 4.350 -0.000 0.000 0.270 141 E C -1.407 175.196 176.600 0.004 0.000 0.882 141 E CA -0.462 55.941 56.400 0.004 0.000 0.758 141 E CB 2.651 32.353 29.700 0.004 0.000 1.195 141 E HN 0.501 nan 8.360 nan 0.000 0.419 142 I N 1.913 122.486 120.570 0.005 0.000 2.722 142 I HA 0.773 4.943 4.170 -0.000 0.000 0.292 142 I C -1.812 174.309 176.117 0.006 0.000 1.267 142 I CA -0.229 61.074 61.300 0.005 0.000 1.036 142 I CB 1.777 39.779 38.000 0.004 0.000 1.281 142 I HN 0.752 nan 8.210 nan 0.000 0.423 143 A N 3.751 126.575 122.820 0.005 0.000 2.536 143 A HA 0.959 5.279 4.320 -0.000 0.000 0.293 143 A C -0.980 176.607 177.584 0.005 0.000 1.119 143 A CA -0.123 51.918 52.037 0.006 0.000 0.654 143 A CB 0.839 19.843 19.000 0.007 0.000 1.291 143 A HN 1.098 nan 8.150 nan 0.000 0.439 144 G N -1.104 107.700 108.800 0.005 0.000 3.175 144 G HA2 0.606 4.566 3.960 -0.000 0.000 0.255 144 G HA3 0.606 4.566 3.960 -0.000 0.000 0.255 144 G C -0.615 174.287 174.900 0.004 0.000 1.352 144 G CA -0.760 44.343 45.100 0.004 0.000 1.037 144 G HN 0.742 nan 8.290 nan 0.000 0.556 145 L N -1.035 120.189 121.223 0.002 0.000 2.469 145 L HA 0.423 4.763 4.340 -0.000 0.000 0.253 145 L C -0.016 176.854 176.870 0.001 0.000 1.143 145 L CA -0.684 54.157 54.840 0.001 0.000 0.804 145 L CB 1.396 43.454 42.059 -0.002 0.000 1.214 145 L HN 0.425 nan 8.230 nan 0.000 0.476 146 C N 0.671 119.971 119.300 -0.000 0.000 2.364 146 C HA 0.424 4.884 4.460 -0.000 0.000 0.356 146 C C 0.242 175.229 174.990 -0.006 0.000 1.201 146 C CA -0.804 58.214 59.018 -0.001 0.000 2.227 146 C CB 0.851 28.591 27.740 -0.000 0.000 2.387 146 C HN 0.639 nan 8.230 nan 0.000 0.546 147 N N -0.231 118.464 118.700 -0.008 0.000 2.443 147 N HA 0.697 5.437 4.740 -0.000 0.000 0.293 147 N C -1.427 174.071 175.510 -0.019 0.000 1.159 147 N CA -0.331 52.710 53.050 -0.014 0.000 0.904 147 N CB 1.610 40.088 38.487 -0.016 0.000 1.214 147 N HN 0.521 nan 8.380 nan 0.000 0.513 148 V N 1.279 121.177 119.914 -0.027 0.000 2.588 148 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 148 V C -1.073 174.990 176.094 -0.052 0.000 1.042 148 V CA -0.553 61.726 62.300 -0.036 0.000 0.877 148 V CB 1.375 33.178 31.823 -0.033 0.000 0.996 148 V HN 0.872 nan 8.190 nan 0.000 0.425 149 E N 3.957 124.115 120.200 -0.070 0.000 2.221 149 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 149 E C -1.178 175.324 176.600 -0.163 0.000 0.933 149 E CA -0.866 55.473 56.400 -0.102 0.000 0.809 149 E CB 2.111 31.752 29.700 -0.098 0.000 1.190 149 E HN 0.423 nan 8.360 nan 0.000 0.406 150 S N 2.107 117.700 115.700 -0.177 0.000 2.542 150 S HA 0.244 4.714 4.470 -0.000 0.000 0.245 150 S C -0.625 173.822 174.600 -0.256 0.000 1.325 150 S CA -0.944 57.116 58.200 -0.234 0.000 1.176 150 S CB 0.440 63.556 63.200 -0.141 0.000 1.045 150 S HN 0.325 nan 8.310 nan 0.000 0.481 151 K N 1.895 122.006 120.400 -0.482 0.000 2.118 151 K HA 0.356 4.676 4.320 -0.000 0.000 0.264 151 K C -0.821 175.693 176.600 -0.144 0.000 1.000 151 K CA -0.500 55.590 56.287 -0.328 0.000 0.929 151 K CB 1.215 33.496 32.500 -0.365 0.000 1.021 151 K HN 0.608 nan 8.250 nan 0.000 0.463 152 Y N 1.696 121.951 120.300 -0.074 0.000 2.377 152 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 152 Y C -0.945 174.999 175.900 0.073 0.000 1.011 152 Y CA -0.802 57.304 58.100 0.010 0.000 1.093 152 Y CB 1.295 39.754 38.460 -0.003 0.000 1.201 152 Y HN 0.453 nan 8.280 nan 0.000 0.455 153 N N 5.033 123.366 118.700 -0.611 0.000 2.491 153 N HA 0.173 4.913 4.740 -0.000 0.000 0.274 153 N C -1.321 173.770 175.510 -0.698 0.000 1.023 153 N CA -0.704 52.059 53.050 -0.479 0.000 0.902 153 N CB 1.716 40.105 38.487 -0.163 0.000 1.267 153 N HN 0.779 nan 8.380 nan 0.000 0.503 154 E N 0.884 120.756 120.200 -0.547 0.000 2.280 154 E HA 0.448 4.798 4.350 -0.000 0.000 0.264 154 E C -0.678 175.864 176.600 -0.097 0.000 1.064 154 E CA -0.802 55.429 56.400 -0.281 0.000 0.900 154 E CB 0.869 30.559 29.700 -0.017 0.000 1.123 154 E HN 0.329 nan 8.360 nan 0.000 0.418 155 N N 1.329 120.000 118.700 -0.050 0.000 2.346 155 N HA 0.297 5.037 4.740 -0.000 0.000 0.289 155 N C -1.636 173.862 175.510 -0.020 0.000 1.027 155 N CA -0.724 52.304 53.050 -0.037 0.000 0.864 155 N CB 1.039 39.487 38.487 -0.065 0.000 1.370 155 N HN 0.622 nan 8.380 nan 0.000 0.481 156 I N 1.991 122.547 120.570 -0.024 0.000 2.441 156 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 156 I C -0.303 175.789 176.117 -0.042 0.000 0.994 156 I CA -0.646 60.638 61.300 -0.028 0.000 1.144 156 I CB 1.554 39.537 38.000 -0.029 0.000 1.314 156 I HN 0.667 nan 8.210 nan 0.000 0.445 157 E N 4.723 124.900 120.200 -0.038 0.000 2.290 157 E HA 0.297 4.647 4.350 -0.000 0.000 0.277 157 E C 0.144 176.716 176.600 -0.046 0.000 1.035 157 E CA -0.269 56.106 56.400 -0.042 0.000 0.873 157 E CB 0.971 30.649 29.700 -0.036 0.000 1.029 157 E HN 0.746 nan 8.360 nan 0.000 0.419 158 G N 3.861 112.631 108.800 -0.051 0.000 2.504 158 G HA2 0.419 4.379 3.960 -0.000 0.000 0.326 158 G HA3 0.419 4.379 3.960 -0.000 0.000 0.326 158 G C -0.509 174.368 174.900 -0.038 0.000 1.073 158 G CA -0.422 44.646 45.100 -0.053 0.000 1.030 158 G HN 0.211 nan 8.290 nan 0.000 0.448 159 L N 1.412 122.618 121.223 -0.029 0.000 2.400 159 L HA 0.906 5.246 4.340 -0.000 0.000 0.264 159 L C 0.766 177.630 176.870 -0.010 0.000 1.061 159 L CA -0.456 54.375 54.840 -0.015 0.000 0.799 159 L CB 1.840 43.893 42.059 -0.009 0.000 1.240 159 L HN 0.598 nan 8.230 nan 0.000 0.461 160 G N -0.823 107.977 108.800 -0.001 0.000 2.213 160 G HA2 0.255 4.215 3.960 -0.000 0.000 0.249 160 G HA3 0.255 4.215 3.960 -0.000 0.000 0.249 160 G C -0.729 174.174 174.900 0.005 0.000 2.618 160 G CA -0.456 44.645 45.100 0.001 0.000 0.788 160 G HN 0.578 nan 8.290 nan 0.000 0.498 161 T N 0.146 114.706 114.554 0.010 0.000 2.698 161 T HA 0.759 5.109 4.350 -0.000 0.000 0.295 161 T C 0.566 175.262 174.700 -0.007 0.000 1.007 161 T CA 0.906 63.011 62.100 0.008 0.000 0.980 161 T CB 0.885 69.762 68.868 0.016 0.000 1.036 161 T HN 2.002 nan 8.240 nan 0.000 0.526 162 A N 1.277 124.083 122.820 -0.022 0.000 2.500 162 A HA 0.508 4.828 4.320 -0.000 0.000 0.288 162 A C -0.240 177.291 177.584 -0.089 0.000 1.045 162 A CA -0.520 51.490 52.037 -0.045 0.000 0.830 162 A CB 1.265 20.241 19.000 -0.039 0.000 1.337 162 A HN 0.726 nan 8.150 nan 0.000 0.400 163 T N 2.938 117.412 114.554 -0.134 0.000 3.016 163 T HA 0.490 4.840 4.350 -0.000 0.000 0.335 163 T C -0.299 174.101 174.700 -0.500 0.000 1.176 163 T CA -0.107 61.821 62.100 -0.287 0.000 0.987 163 T CB -0.845 67.871 68.868 -0.253 0.000 1.073 163 T HN 0.710 nan 8.240 nan 0.000 0.547 164 V N 7.213 126.924 119.914 -0.339 0.000 2.498 164 V HA 0.403 4.523 4.120 -0.000 0.000 0.279 164 V C 0.849 176.791 176.094 -0.253 0.000 1.048 164 V CA -0.987 61.162 62.300 -0.252 0.000 0.967 164 V CB 0.928 32.676 31.823 -0.125 0.000 0.988 164 V HN 0.834 nan 8.190 nan 0.000 0.473 165 I N 2.549 123.059 120.570 -0.100 0.000 2.638 165 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 165 I C 1.586 177.731 176.117 0.047 0.000 1.088 165 I CA 0.090 61.467 61.300 0.129 0.000 1.397 165 I CB 1.045 39.231 38.000 0.309 0.000 1.414 165 I HN 0.899 nan 8.210 nan 0.000 0.566 166 E N 2.651 122.883 120.200 0.053 0.000 2.160 166 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 166 E C 1.658 178.269 176.600 0.019 0.000 0.991 166 E CA 2.036 58.450 56.400 0.023 0.000 0.810 166 E CB 0.091 29.805 29.700 0.023 0.000 0.742 166 E HN 0.953 nan 8.360 nan 0.000 0.466 167 T N -2.059 112.511 114.554 0.028 0.000 2.674 167 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 167 T C 1.999 176.707 174.700 0.013 0.000 1.039 167 T CA 1.846 63.956 62.100 0.018 0.000 1.150 167 T CB -0.834 68.045 68.868 0.018 0.000 0.864 167 T HN 0.013 nan 8.240 nan 0.000 0.427 168 T N 1.321 115.886 114.554 0.018 0.000 2.951 168 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 168 T C 2.049 176.749 174.700 -0.000 0.000 1.073 168 T CA 1.250 63.355 62.100 0.009 0.000 1.134 168 T CB -0.371 68.503 68.868 0.011 0.000 0.884 168 T HN 0.410 nan 8.240 nan 0.000 0.479 169 Q N 1.773 121.571 119.800 -0.003 0.000 2.084 169 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 169 Q C 1.825 177.821 176.000 -0.007 0.000 0.978 169 Q CA 1.750 57.547 55.803 -0.010 0.000 0.844 169 Q CB -0.375 28.354 28.738 -0.015 0.000 0.898 169 Q HN 0.640 nan 8.270 nan 0.000 0.426 170 N N -0.740 117.958 118.700 -0.002 0.000 2.300 170 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 170 N C 1.359 176.869 175.510 -0.001 0.000 1.016 170 N CA 0.653 53.702 53.050 -0.002 0.000 0.876 170 N CB -0.011 38.477 38.487 0.001 0.000 0.979 170 N HN 0.141 nan 8.380 nan 0.000 0.432 171 K N 1.097 121.497 120.400 -0.000 0.000 1.965 171 K HA 0.035 4.355 4.320 -0.000 0.000 0.214 171 K C 0.030 176.629 176.600 -0.002 0.000 1.046 171 K CA 1.017 57.304 56.287 -0.000 0.000 0.944 171 K CB -0.006 32.495 32.500 0.002 0.000 0.726 171 K HN 0.080 nan 8.250 nan 0.000 0.441 172 A N -0.059 122.759 122.820 -0.003 0.000 2.258 172 A HA 0.571 4.891 4.320 -0.000 0.000 0.316 172 A C 0.289 177.869 177.584 -0.007 0.000 1.279 172 A CA -0.046 51.989 52.037 -0.005 0.000 0.876 172 A CB 1.412 20.410 19.000 -0.005 0.000 1.170 172 A HN 0.472 nan 8.150 nan 0.000 0.520 173 A N 2.556 125.372 122.820 -0.007 0.000 2.067 173 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 173 A C 1.526 179.103 177.584 -0.011 0.000 1.156 173 A CA 0.847 52.878 52.037 -0.010 0.000 0.683 173 A CB -0.223 18.772 19.000 -0.008 0.000 0.808 173 A HN 0.687 nan 8.150 nan 0.000 0.455 174 L N -0.592 120.625 121.223 -0.009 0.000 2.156 174 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 174 L C 2.557 179.420 176.870 -0.012 0.000 1.095 174 L CA 2.157 56.992 54.840 -0.010 0.000 0.770 174 L CB -2.034 40.021 42.059 -0.007 0.000 0.914 174 L HN 0.427 nan 8.230 nan 0.000 0.439 175 T N -0.810 113.736 114.554 -0.012 0.000 2.897 175 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 175 T C 1.544 176.232 174.700 -0.020 0.000 1.084 175 T CA 1.611 63.702 62.100 -0.015 0.000 1.123 175 T CB -0.002 68.858 68.868 -0.014 0.000 0.865 175 T HN 0.316 nan 8.240 nan 0.000 0.496 176 D N 0.044 120.430 120.400 -0.022 0.000 2.110 176 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 176 D C 2.265 178.550 176.300 -0.024 0.000 0.975 176 D CA 1.090 55.074 54.000 -0.028 0.000 0.839 176 D CB -0.108 40.673 40.800 -0.030 0.000 0.996 176 D HN 0.337 nan 8.370 nan 0.000 0.464 177 Q N -0.321 119.467 119.800 -0.019 0.000 2.167 177 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 177 Q C 2.268 178.259 176.000 -0.015 0.000 0.970 177 Q CA 0.794 56.587 55.803 -0.017 0.000 0.855 177 Q CB -0.106 28.624 28.738 -0.014 0.000 0.911 177 Q HN 0.194 nan 8.270 nan 0.000 0.438 178 V N 0.541 120.447 119.914 -0.014 0.000 2.358 178 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 178 V C 2.146 178.232 176.094 -0.014 0.000 1.047 178 V CA 1.655 63.947 62.300 -0.012 0.000 1.035 178 V CB -1.071 30.746 31.823 -0.011 0.000 0.658 178 V HN 0.426 nan 8.190 nan 0.000 0.452 179 A N -0.184 122.626 122.820 -0.018 0.000 1.877 179 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 179 A C 2.161 179.733 177.584 -0.019 0.000 1.186 179 A CA 1.832 53.857 52.037 -0.020 0.000 0.620 179 A CB -0.563 18.421 19.000 -0.027 0.000 0.822 179 A HN 0.432 nan 8.150 nan 0.000 0.443 180 L N -0.312 120.899 121.223 -0.020 0.000 2.046 180 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 180 L C 2.638 179.498 176.870 -0.015 0.000 1.077 180 L CA 1.830 56.660 54.840 -0.018 0.000 0.747 180 L CB -0.651 41.398 42.059 -0.018 0.000 0.896 180 L HN 0.422 nan 8.230 nan 0.000 0.432 181 G N -1.817 106.974 108.800 -0.015 0.000 2.744 181 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.211 181 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.211 181 G C 1.681 176.572 174.900 -0.013 0.000 1.143 181 G CA 0.289 45.380 45.100 -0.014 0.000 0.788 181 G HN 0.243 nan 8.290 nan 0.000 0.534 182 K N 0.716 121.108 120.400 -0.013 0.000 2.262 182 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 182 K C 2.367 178.959 176.600 -0.013 0.000 1.058 182 K CA 0.784 57.064 56.287 -0.012 0.000 0.974 182 K CB 0.050 32.544 32.500 -0.010 0.000 0.910 182 K HN 0.451 nan 8.250 nan 0.000 0.484 183 E N 0.807 120.998 120.200 -0.014 0.000 2.204 183 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 183 E C 1.994 178.583 176.600 -0.018 0.000 0.989 183 E CA 0.803 57.194 56.400 -0.014 0.000 0.824 183 E CB -0.338 29.354 29.700 -0.013 0.000 0.756 183 E HN 0.300 nan 8.360 nan 0.000 0.477 184 I N 0.784 121.342 120.570 -0.020 0.000 2.286 184 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 184 I C 1.978 178.076 176.117 -0.032 0.000 1.104 184 I CA 0.740 62.024 61.300 -0.026 0.000 1.397 184 I CB 0.114 38.099 38.000 -0.025 0.000 1.072 184 I HN 0.114 nan 8.210 nan 0.000 0.417 185 I N 1.212 121.766 120.570 -0.026 0.000 2.315 185 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 185 I C 2.822 178.925 176.117 -0.023 0.000 1.117 185 I CA 1.452 62.737 61.300 -0.026 0.000 1.404 185 I CB -1.948 36.041 38.000 -0.018 0.000 1.071 185 I HN 0.240 nan 8.210 nan 0.000 0.419 186 A N 0.883 123.692 122.820 -0.018 0.000 1.940 186 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 186 A C 2.432 180.004 177.584 -0.020 0.000 1.176 186 A CA 2.064 54.093 52.037 -0.014 0.000 0.631 186 A CB -0.533 18.461 19.000 -0.011 0.000 0.814 186 A HN 0.430 nan 8.150 nan 0.000 0.446 187 A N -1.279 121.524 122.820 -0.029 0.000 2.115 187 A HA 0.385 4.705 4.320 -0.000 0.000 0.211 187 A C 1.953 179.506 177.584 -0.052 0.000 1.169 187 A CA 0.447 52.461 52.037 -0.038 0.000 0.787 187 A CB -0.280 18.697 19.000 -0.037 0.000 0.858 187 A HN 0.394 nan 8.150 nan 0.000 0.474 188 L N 0.296 121.484 121.223 -0.058 0.000 2.141 188 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 188 L C 2.883 179.714 176.870 -0.065 0.000 1.094 188 L CA 1.808 56.598 54.840 -0.083 0.000 0.763 188 L CB -0.403 41.604 42.059 -0.088 0.000 0.908 188 L HN 0.626 nan 8.230 nan 0.000 0.437 189 T N -3.886 110.646 114.554 -0.037 0.000 2.985 189 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 189 T C 1.811 176.505 174.700 -0.010 0.000 1.076 189 T CA 0.506 62.597 62.100 -0.015 0.000 1.135 189 T CB -0.087 68.780 68.868 -0.003 0.000 0.890 189 T HN 0.203 nan 8.240 nan 0.000 0.480 190 K N 1.310 121.697 120.400 -0.022 0.000 2.097 190 K HA 0.174 4.494 4.320 -0.000 0.000 0.205 190 K C 2.731 179.312 176.600 -0.032 0.000 1.050 190 K CA 1.098 57.369 56.287 -0.027 0.000 0.938 190 K CB -0.366 32.111 32.500 -0.039 0.000 0.718 190 K HN 0.440 nan 8.250 nan 0.000 0.442 191 A N 1.509 124.304 122.820 -0.042 0.000 1.898 191 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 191 A C 2.002 179.584 177.584 -0.004 0.000 1.181 191 A CA 1.130 53.142 52.037 -0.042 0.000 0.620 191 A CB -0.335 18.610 19.000 -0.091 0.000 0.819 191 A HN 0.188 nan 8.150 nan 0.000 0.442 192 R N -0.435 120.063 120.500 -0.003 0.000 2.103 192 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 192 R C 2.469 178.816 176.300 0.077 0.000 1.142 192 R CA 1.314 57.438 56.100 0.040 0.000 0.960 192 R CB -0.547 29.772 30.300 0.032 0.000 0.858 192 R HN 0.519 nan 8.270 nan 0.000 0.439 193 A N 1.122 123.976 122.820 0.057 0.000 1.948 193 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 193 A C 2.339 179.979 177.584 0.093 0.000 1.177 193 A CA 1.944 54.023 52.037 0.071 0.000 0.636 193 A CB -0.602 18.420 19.000 0.037 0.000 0.815 193 A HN 0.444 nan 8.150 nan 0.000 0.449 194 A N -0.723 122.143 122.820 0.077 0.000 1.930 194 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 194 A C 2.142 179.904 177.584 0.296 0.000 1.176 194 A CA 1.207 53.322 52.037 0.130 0.000 0.632 194 A CB -0.470 18.560 19.000 0.050 0.000 0.819 194 A HN 0.441 nan 8.150 nan 0.000 0.445 195 L N 0.014 121.359 121.223 0.204 0.000 2.056 195 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 195 L C 2.981 180.013 176.870 0.270 0.000 1.078 195 L CA 1.814 56.763 54.840 0.181 0.000 0.749 195 L CB -0.818 41.327 42.059 0.143 0.000 0.901 195 L HN 0.660 nan 8.230 nan 0.000 0.433 196 T N -0.852 113.858 114.554 0.259 0.000 2.697 196 T HA -0.032 4.318 4.350 -0.000 0.000 0.244 196 T C 0.421 175.318 174.700 0.328 0.000 1.090 196 T CA 0.676 62.934 62.100 0.264 0.000 1.255 196 T CB -0.073 68.903 68.868 0.180 0.000 0.931 196 T HN 0.306 nan 8.240 nan 0.000 0.406 197 K N 0.579 121.113 120.400 0.223 0.000 2.132 197 K HA 0.333 4.653 4.320 -0.000 0.000 0.377 197 K C -1.648 175.041 176.600 0.148 0.000 1.694 197 K CA -0.558 55.816 56.287 0.145 0.000 1.105 197 K CB -0.410 32.129 32.500 0.065 0.000 1.396 197 K HN 0.314 nan 8.250 nan 0.000 0.463 198 N N 1.027 119.811 118.700 0.140 0.000 3.439 198 N HA 0.317 5.057 4.740 -0.000 0.000 0.313 198 N C -1.713 173.899 175.510 0.169 0.000 1.598 198 N CA -0.676 52.466 53.050 0.153 0.000 0.830 198 N CB 0.956 39.522 38.487 0.131 0.000 1.849 198 N HN 0.389 nan 8.380 nan 0.000 0.598 199 Y N 1.246 121.570 120.300 0.039 0.000 2.334 199 Y HA 0.468 5.018 4.550 0.000 0.000 0.336 199 Y C -0.480 175.425 175.900 0.008 0.000 0.960 199 Y CA -0.588 57.523 58.100 0.018 0.000 1.164 199 Y CB 0.983 39.455 38.460 0.021 0.000 1.155 199 Y HN 0.161 nan 8.280 nan 0.000 0.478 200 V N 9.590 129.301 119.914 -0.338 0.000 2.465 200 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 200 V C -1.897 174.042 176.094 -0.257 0.000 1.045 200 V CA -2.037 60.133 62.300 -0.218 0.000 0.938 200 V CB 1.604 33.311 31.823 -0.192 0.000 0.986 200 V HN 0.817 nan 8.190 nan 0.000 0.467 201 P HA 0.022 nan 4.420 nan 0.000 0.215 201 P C 0.424 177.685 177.300 -0.065 0.000 1.157 201 P CA 1.435 64.522 63.100 -0.022 0.000 0.863 201 P CB -0.008 31.703 31.700 0.017 0.000 0.787 202 A N -0.137 122.639 122.820 -0.073 0.000 2.327 202 A HA 0.471 4.791 4.320 -0.000 0.000 0.255 202 A C 0.730 178.248 177.584 -0.110 0.000 1.099 202 A CA 0.177 52.171 52.037 -0.071 0.000 0.801 202 A CB -0.454 18.512 19.000 -0.056 0.000 1.062 202 A HN 0.162 nan 8.150 nan 0.000 0.496 203 A N 1.349 124.116 122.820 -0.088 0.000 3.051 203 A HA 0.363 4.683 4.320 -0.000 0.000 0.257 203 A C -0.152 177.363 177.584 -0.115 0.000 1.785 203 A CA -0.172 51.805 52.037 -0.100 0.000 1.420 203 A CB -0.919 18.042 19.000 -0.066 0.000 1.063 203 A HN 0.689 nan 8.150 nan 0.000 0.630 204 D N 0.300 120.608 120.400 -0.153 0.000 2.326 204 D HA 0.366 5.006 4.640 -0.000 0.000 0.251 204 D C -0.099 176.061 176.300 -0.233 0.000 1.023 204 D CA -0.489 53.417 54.000 -0.156 0.000 0.966 204 D CB 0.906 41.627 40.800 -0.132 0.000 1.156 204 D HN 0.233 nan 8.370 nan 0.000 0.494 205 R N 0.168 120.519 120.500 -0.248 0.000 2.399 205 R HA 0.221 4.561 4.340 -0.000 0.000 0.324 205 R C -0.527 175.330 176.300 -0.737 0.000 1.030 205 R CA -0.100 55.707 56.100 -0.489 0.000 0.984 205 R CB -0.029 30.059 30.300 -0.353 0.000 0.961 205 R HN 0.053 nan 8.270 nan 0.000 0.433 206 V N 6.108 125.553 119.914 -0.781 0.000 2.320 206 V HA 0.333 4.453 4.120 -0.000 0.000 0.265 206 V C -0.266 175.374 176.094 -0.757 0.000 1.048 206 V CA -0.177 61.772 62.300 -0.584 0.000 0.865 206 V CB -0.610 31.009 31.823 -0.340 0.000 1.043 206 V HN 0.476 nan 8.190 nan 0.000 0.474 207 F N 3.638 123.473 119.950 -0.192 0.000 2.661 207 F HA 0.810 5.337 4.527 -0.000 0.000 0.347 207 F C 0.121 175.575 175.800 -0.576 0.000 1.086 207 F CA -1.181 56.496 58.000 -0.538 0.000 1.016 207 F CB 1.046 39.794 39.000 -0.421 0.000 1.368 207 F HN 0.423 nan 8.300 nan 0.000 0.505 208 Y N -1.373 118.746 120.300 -0.302 0.000 3.175 208 Y HA 0.575 5.125 4.550 -0.000 0.000 0.313 208 Y C 0.417 175.892 175.900 -0.708 0.000 1.525 208 Y CA -2.566 55.301 58.100 -0.388 0.000 0.992 208 Y CB -0.831 37.488 38.460 -0.235 0.000 1.347 208 Y HN 0.765 nan 8.280 nan 0.000 0.691 209 C N 1.734 120.869 119.300 -0.275 0.000 2.652 209 C HA 0.038 4.498 4.460 -0.000 0.000 0.401 209 C C 0.277 175.146 174.990 -0.203 0.000 1.292 209 C CA -1.113 57.706 59.018 -0.332 0.000 1.785 209 C CB -0.894 26.402 27.740 -0.739 0.000 2.659 209 C HN 0.743 nan 8.230 nan 0.000 0.634 210 D N 3.296 123.738 120.400 0.070 0.000 2.472 210 D HA 0.221 4.861 4.640 -0.000 0.000 0.248 210 D C -2.244 174.137 176.300 0.136 0.000 1.174 210 D CA -0.531 53.616 54.000 0.245 0.000 0.883 210 D CB -0.033 40.896 40.800 0.216 0.000 1.149 210 D HN 0.588 nan 8.370 nan 0.000 0.488 211 P HA 0.221 nan 4.420 nan 0.000 0.282 211 P C -0.472 176.904 177.300 0.127 0.000 1.259 211 P CA -0.403 62.768 63.100 0.117 0.000 0.826 211 P CB 1.149 32.912 31.700 0.104 0.000 1.064 212 D N 0.131 120.620 120.400 0.148 0.000 2.018 212 D HA -0.010 4.630 4.640 -0.000 0.000 0.296 212 D C 1.437 177.817 176.300 0.135 0.000 1.100 212 D CA 0.518 54.615 54.000 0.162 0.000 0.986 212 D CB -0.683 40.234 40.800 0.195 0.000 1.127 212 D HN 0.369 nan 8.370 nan 0.000 0.421 213 S N -1.861 113.939 115.700 0.165 0.000 2.631 213 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 213 S C -0.296 174.333 174.600 0.048 0.000 0.958 213 S CA -0.112 58.152 58.200 0.107 0.000 0.920 213 S CB -0.386 62.894 63.200 0.132 0.000 0.776 213 S HN 0.306 nan 8.310 nan 0.000 0.517 214 Y N 0.551 120.883 120.300 0.054 0.000 2.553 214 Y HA 0.495 5.045 4.550 -0.000 0.000 0.347 214 Y C -0.330 175.600 175.900 0.051 0.000 1.019 214 Y CA -0.960 57.170 58.100 0.050 0.000 1.032 214 Y CB 2.141 40.632 38.460 0.051 0.000 1.284 214 Y HN -0.041 nan 8.280 nan 0.000 0.466 215 S N 2.269 118.093 115.700 0.207 0.000 2.399 215 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 215 S C -0.180 174.513 174.600 0.154 0.000 1.093 215 S CA -0.697 57.590 58.200 0.145 0.000 1.077 215 S CB 0.094 63.358 63.200 0.106 0.000 0.980 215 S HN 0.655 nan 8.310 nan 0.000 0.494 216 A N 4.078 126.962 122.820 0.107 0.000 2.401 216 A HA 0.496 4.816 4.320 -0.000 0.000 0.259 216 A C 0.228 177.814 177.584 0.004 0.000 1.103 216 A CA -0.547 51.530 52.037 0.067 0.000 0.789 216 A CB -0.109 18.938 19.000 0.078 0.000 1.035 216 A HN 0.829 nan 8.150 nan 0.000 0.491 217 I N 2.062 122.630 120.570 -0.003 0.000 2.556 217 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 217 I C 0.429 176.507 176.117 -0.065 0.000 1.114 217 I CA -0.016 61.251 61.300 -0.055 0.000 1.418 217 I CB 0.613 38.594 38.000 -0.032 0.000 1.394 217 I HN 0.603 nan 8.210 nan 0.000 0.552 218 L N 7.362 128.482 121.223 -0.171 0.000 2.565 218 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 218 L C 0.161 177.044 176.870 0.021 0.000 1.137 218 L CA 0.295 55.105 54.840 -0.051 0.000 0.915 218 L CB -0.192 41.715 42.059 -0.253 0.000 1.232 218 L HN 0.830 nan 8.230 nan 0.000 0.473 219 A N 4.528 127.407 122.820 0.098 0.000 2.486 219 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 219 A C -0.544 176.993 177.584 -0.078 0.000 1.048 219 A CA -0.322 51.709 52.037 -0.011 0.000 0.696 219 A CB 1.349 20.325 19.000 -0.040 0.000 1.278 219 A HN 0.827 nan 8.150 nan 0.000 0.405 220 A N 1.495 124.263 122.820 -0.087 0.000 2.450 220 A HA 0.552 4.872 4.320 -0.000 0.000 0.255 220 A C -0.165 177.349 177.584 -0.116 0.000 1.096 220 A CA -0.116 51.848 52.037 -0.122 0.000 0.778 220 A CB -0.337 18.613 19.000 -0.084 0.000 1.031 220 A HN 0.841 nan 8.150 nan 0.000 0.494 221 L N 3.066 124.208 121.223 -0.134 0.000 2.426 221 L HA 0.093 4.433 4.340 -0.000 0.000 0.271 221 L C 1.798 178.637 176.870 -0.052 0.000 1.169 221 L CA 0.143 54.933 54.840 -0.084 0.000 0.836 221 L CB 0.376 42.404 42.059 -0.052 0.000 1.112 221 L HN 0.869 nan 8.230 nan 0.000 0.465 222 M N 2.752 122.332 119.600 -0.034 0.000 2.099 222 M HA 0.044 4.524 4.480 -0.000 0.000 0.262 222 M C -1.298 174.991 176.300 -0.018 0.000 1.067 222 M CA 0.953 56.238 55.300 -0.024 0.000 1.124 222 M CB -1.081 31.509 32.600 -0.018 0.000 1.353 222 M HN 0.402 nan 8.290 nan 0.000 0.410 223 P HA 0.214 nan 4.420 nan 0.000 0.287 223 P C -1.292 176.003 177.300 -0.008 0.000 1.294 223 P CA -0.096 63.001 63.100 -0.005 0.000 0.776 223 P CB 0.139 31.841 31.700 0.003 0.000 0.889 224 N N 2.440 121.133 118.700 -0.012 0.000 3.083 224 N HA 0.458 5.198 4.740 -0.000 0.000 0.260 224 N C -0.593 174.914 175.510 -0.006 0.000 1.163 224 N CA -0.002 53.037 53.050 -0.017 0.000 1.060 224 N CB 0.449 38.923 38.487 -0.022 0.000 1.345 224 N HN 0.423 nan 8.380 nan 0.000 0.515 225 A N 0.130 122.950 122.820 0.001 0.000 2.566 225 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 225 A C -1.330 176.264 177.584 0.017 0.000 1.059 225 A CA -0.757 51.288 52.037 0.013 0.000 0.691 225 A CB 1.225 20.235 19.000 0.017 0.000 1.282 225 A HN 0.305 nan 8.150 nan 0.000 0.401 226 A N 2.008 124.842 122.820 0.024 0.000 2.285 226 A HA 0.754 5.074 4.320 -0.000 0.000 0.310 226 A C -0.160 177.447 177.584 0.039 0.000 1.266 226 A CA -0.388 51.664 52.037 0.025 0.000 0.832 226 A CB 0.546 19.561 19.000 0.025 0.000 1.163 226 A HN 0.927 nan 8.150 nan 0.000 0.499 227 N N 0.455 119.187 118.700 0.053 0.000 2.829 227 N HA 0.175 4.915 4.740 -0.000 0.000 0.198 227 N C 0.311 175.882 175.510 0.102 0.000 1.697 227 N CA -0.232 52.881 53.050 0.106 0.000 1.137 227 N CB -0.240 38.356 38.487 0.180 0.000 2.368 227 N HN 0.354 nan 8.380 nan 0.000 0.325 228 Y N 1.460 121.742 120.300 -0.031 0.000 2.680 228 Y HA 0.210 4.760 4.550 0.000 0.000 0.303 228 Y C 1.896 177.768 175.900 -0.046 0.000 1.166 228 Y CA 0.885 58.962 58.100 -0.037 0.000 1.344 228 Y CB -0.691 37.749 38.460 -0.033 0.000 1.002 228 Y HN 0.443 nan 8.280 nan 0.000 0.537 229 A N -0.282 122.582 122.820 0.074 0.000 2.067 229 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 229 A C 2.355 179.916 177.584 -0.039 0.000 1.158 229 A CA 1.308 53.345 52.037 -0.000 0.000 0.661 229 A CB -0.733 18.242 19.000 -0.040 0.000 0.801 229 A HN 0.342 nan 8.150 nan 0.000 0.452 230 A N -0.876 121.917 122.820 -0.045 0.000 2.167 230 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 230 A C 1.897 179.424 177.584 -0.096 0.000 1.151 230 A CA 0.902 52.899 52.037 -0.066 0.000 0.735 230 A CB -0.261 18.706 19.000 -0.055 0.000 0.802 230 A HN 0.471 nan 8.150 nan 0.000 0.467 231 L N -0.854 120.312 121.223 -0.095 0.000 2.162 231 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 231 L C 2.025 178.847 176.870 -0.080 0.000 1.086 231 L CA 1.523 56.303 54.840 -0.101 0.000 0.778 231 L CB -0.347 41.651 42.059 -0.102 0.000 0.928 231 L HN 0.409 nan 8.230 nan 0.000 0.446 232 I N -0.037 120.498 120.570 -0.058 0.000 2.876 232 I HA -0.156 4.014 4.170 -0.000 0.000 0.264 232 I C 1.858 177.913 176.117 -0.103 0.000 1.204 232 I CA 0.859 62.124 61.300 -0.058 0.000 1.485 232 I CB -0.103 37.881 38.000 -0.027 0.000 1.103 232 I HN 0.170 nan 8.210 nan 0.000 0.446 233 D N 1.660 121.976 120.400 -0.140 0.000 2.085 233 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 233 D C -0.708 175.345 176.300 -0.413 0.000 0.981 233 D CA 1.501 55.379 54.000 -0.204 0.000 0.834 233 D CB -1.867 38.838 40.800 -0.158 0.000 0.992 233 D HN 0.287 nan 8.370 nan 0.000 0.457 234 P HA -0.035 nan 4.420 nan 0.000 0.241 234 P C 1.143 178.230 177.300 -0.355 0.000 1.191 234 P CA 0.810 63.426 63.100 -0.807 0.000 0.771 234 P CB 0.091 31.383 31.700 -0.679 0.000 0.929 235 E N 1.404 121.470 120.200 -0.223 0.000 2.072 235 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 235 E C 1.990 178.532 176.600 -0.097 0.000 0.982 235 E CA 1.012 57.340 56.400 -0.120 0.000 0.803 235 E CB -0.160 29.490 29.700 -0.084 0.000 0.755 235 E HN -0.105 nan 8.360 nan 0.000 0.453 236 K N 0.608 120.940 120.400 -0.112 0.000 2.209 236 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 236 K C 1.292 177.859 176.600 -0.054 0.000 1.048 236 K CA 1.298 57.545 56.287 -0.068 0.000 0.940 236 K CB -0.403 32.063 32.500 -0.057 0.000 0.729 236 K HN 0.167 nan 8.250 nan 0.000 0.451 237 G N -0.349 108.373 108.800 -0.130 0.000 3.574 237 G HA2 0.059 4.019 3.960 -0.000 0.000 0.262 237 G HA3 0.059 4.019 3.960 -0.000 0.000 0.262 237 G C 0.309 175.220 174.900 0.018 0.000 1.231 237 G CA 0.093 45.175 45.100 -0.030 0.000 1.608 237 G HN 0.273 nan 8.290 nan 0.000 0.628 238 S N -0.352 115.352 115.700 0.007 0.000 2.787 238 S HA 0.156 4.626 4.470 -0.000 0.000 0.255 238 S C 1.665 176.279 174.600 0.024 0.000 1.051 238 S CA 0.003 58.214 58.200 0.018 0.000 1.124 238 S CB 0.001 63.199 63.200 -0.004 0.000 1.104 238 S HN 0.444 nan 8.310 nan 0.000 0.623 239 I N 0.209 120.796 120.570 0.027 0.000 3.527 239 I HA 0.316 4.486 4.170 -0.000 0.000 0.210 239 I C 2.373 178.510 176.117 0.034 0.000 1.029 239 I CA 0.073 61.389 61.300 0.027 0.000 1.433 239 I CB -0.732 37.283 38.000 0.025 0.000 1.300 239 I HN -0.009 nan 8.210 nan 0.000 0.418 240 R N 1.807 122.330 120.500 0.039 0.000 2.092 240 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 240 R C 0.596 176.927 176.300 0.052 0.000 1.119 240 R CA 0.868 56.992 56.100 0.040 0.000 0.970 240 R CB -0.860 29.463 30.300 0.039 0.000 0.864 240 R HN 0.620 nan 8.270 nan 0.000 0.440 241 N N 0.612 119.355 118.700 0.072 0.000 2.381 241 N HA 0.017 4.757 4.740 -0.000 0.000 0.241 241 N C -0.587 174.990 175.510 0.113 0.000 1.279 241 N CA 0.176 53.291 53.050 0.108 0.000 0.896 241 N CB 1.119 39.706 38.487 0.166 0.000 1.118 241 N HN -0.123 nan 8.380 nan 0.000 0.438 242 V N 1.964 121.957 119.914 0.132 0.000 2.581 242 V HA 0.272 4.392 4.120 -0.000 0.000 0.303 242 V C 0.896 177.125 176.094 0.227 0.000 1.041 242 V CA -0.771 61.603 62.300 0.123 0.000 0.907 242 V CB 1.671 33.530 31.823 0.061 0.000 0.994 242 V HN 0.671 nan 8.190 nan 0.000 0.442 243 M N 2.137 121.866 119.600 0.215 0.000 1.832 243 M HA 0.610 5.090 4.480 -0.000 0.000 0.138 243 M C 1.115 177.561 176.300 0.245 0.000 1.015 243 M CA 0.812 56.312 55.300 0.333 0.000 1.028 243 M CB -0.368 32.342 32.600 0.183 0.000 0.833 243 M HN 1.018 nan 8.290 nan 0.000 0.523 244 G N 0.162 109.089 108.800 0.212 0.000 2.182 244 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 244 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 244 G C -0.402 174.555 174.900 0.094 0.000 1.042 244 G CA -0.165 45.000 45.100 0.108 0.000 0.775 244 G HN 0.521 nan 8.290 nan 0.000 0.501 245 F N 0.005 119.960 119.950 0.008 0.000 2.266 245 F HA 0.618 5.145 4.527 -0.000 0.000 0.287 245 F C 1.075 176.883 175.800 0.014 0.000 1.255 245 F CA 0.425 58.432 58.000 0.011 0.000 1.201 245 F CB 0.655 39.665 39.000 0.016 0.000 1.450 245 F HN 0.123 nan 8.300 nan 0.000 0.510 246 E N 0.013 120.363 120.200 0.251 0.000 2.466 246 E HA 0.317 4.667 4.350 -0.000 0.000 0.308 246 E C -1.802 174.900 176.600 0.170 0.000 0.933 246 E CA -0.188 56.302 56.400 0.150 0.000 0.800 246 E CB 0.908 30.649 29.700 0.068 0.000 1.434 246 E HN 0.213 nan 8.360 nan 0.000 0.389 247 V N 4.179 124.183 119.914 0.149 0.000 2.439 247 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 247 V C 0.218 176.378 176.094 0.111 0.000 1.040 247 V CA -0.425 61.949 62.300 0.123 0.000 1.002 247 V CB 1.215 33.084 31.823 0.078 0.000 1.000 247 V HN 0.548 nan 8.190 nan 0.000 0.477 248 V N 6.443 126.434 119.914 0.128 0.000 2.406 248 V HA 0.505 4.625 4.120 -0.000 0.000 0.272 248 V C -0.043 176.127 176.094 0.128 0.000 1.043 248 V CA 0.103 62.480 62.300 0.129 0.000 0.915 248 V CB 1.254 33.167 31.823 0.151 0.000 0.988 248 V HN 1.033 nan 8.190 nan 0.000 0.466 249 E N 4.227 124.492 120.200 0.108 0.000 2.340 249 E HA 0.543 4.893 4.350 -0.000 0.000 0.273 249 E C -1.405 175.258 176.600 0.105 0.000 0.891 249 E CA -0.817 55.644 56.400 0.101 0.000 0.757 249 E CB 2.500 32.246 29.700 0.078 0.000 1.231 249 E HN 0.578 nan 8.360 nan 0.000 0.439 250 V N 4.921 124.906 119.914 0.119 0.000 2.555 250 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 250 V C -1.636 174.536 176.094 0.130 0.000 1.044 250 V CA -1.157 61.233 62.300 0.151 0.000 1.026 250 V CB 0.861 32.800 31.823 0.194 0.000 0.981 250 V HN 0.753 nan 8.190 nan 0.000 0.480 251 P HA -0.223 nan 4.420 nan 0.000 0.219 251 P C 1.111 178.364 177.300 -0.078 0.000 1.151 251 P CA 1.792 64.870 63.100 -0.037 0.000 0.850 251 P CB 0.069 31.687 31.700 -0.137 0.000 0.784 252 H N -1.538 117.552 119.070 0.033 0.000 2.326 252 H HA -0.006 4.550 4.556 0.000 0.000 0.301 252 H C 1.966 177.309 175.328 0.026 0.000 1.081 252 H CA 1.039 57.103 56.048 0.027 0.000 1.334 252 H CB -1.131 28.645 29.762 0.023 0.000 1.385 252 H HN 0.080 nan 8.280 nan 0.000 0.504 253 L N -0.116 121.204 121.223 0.163 0.000 2.217 253 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 253 L C 1.995 178.906 176.870 0.069 0.000 1.107 253 L CA 1.264 56.160 54.840 0.094 0.000 0.783 253 L CB -0.363 41.742 42.059 0.078 0.000 0.919 253 L HN 0.324 nan 8.230 nan 0.000 0.442 254 T N -0.360 114.232 114.554 0.064 0.000 2.904 254 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 254 T C 2.032 176.756 174.700 0.040 0.000 1.059 254 T CA 1.024 63.153 62.100 0.048 0.000 1.137 254 T CB -0.071 68.824 68.868 0.045 0.000 0.879 254 T HN 0.403 nan 8.240 nan 0.000 0.467 255 A N 1.406 124.245 122.820 0.031 0.000 1.970 255 A HA 0.329 4.649 4.320 -0.000 0.000 0.216 255 A C 2.562 180.167 177.584 0.035 0.000 1.170 255 A CA 1.302 53.354 52.037 0.025 0.000 0.645 255 A CB -1.080 17.923 19.000 0.006 0.000 0.816 255 A HN 0.489 nan 8.150 nan 0.000 0.447 256 G N -0.503 108.326 108.800 0.047 0.000 2.403 256 G HA2 0.115 4.075 3.960 -0.000 0.000 0.216 256 G HA3 0.115 4.075 3.960 -0.000 0.000 0.216 256 G C 1.438 176.362 174.900 0.040 0.000 1.154 256 G CA 1.078 46.205 45.100 0.045 0.000 0.784 256 G HN 0.630 nan 8.290 nan 0.000 0.538 257 G N 0.860 109.684 108.800 0.041 0.000 2.448 257 G HA2 0.139 4.099 3.960 -0.000 0.000 0.218 257 G HA3 0.139 4.099 3.960 -0.000 0.000 0.218 257 G C 1.915 176.834 174.900 0.032 0.000 1.135 257 G CA 1.332 46.453 45.100 0.036 0.000 0.784 257 G HN 0.576 nan 8.290 nan 0.000 0.543 258 A N 0.846 123.686 122.820 0.033 0.000 1.929 258 A HA 0.245 4.565 4.320 -0.000 0.000 0.216 258 A C 2.645 180.244 177.584 0.024 0.000 1.176 258 A CA 1.813 53.868 52.037 0.030 0.000 0.628 258 A CB -0.807 18.213 19.000 0.033 0.000 0.816 258 A HN 0.432 nan 8.150 nan 0.000 0.444 259 G N -1.201 107.615 108.800 0.026 0.000 2.422 259 G HA2 0.041 4.001 3.960 -0.000 0.000 0.218 259 G HA3 0.041 4.001 3.960 -0.000 0.000 0.218 259 G C 1.062 175.976 174.900 0.024 0.000 1.140 259 G CA 1.318 46.431 45.100 0.023 0.000 0.775 259 G HN 0.507 nan 8.290 nan 0.000 0.545 260 T N 0.329 114.901 114.554 0.030 0.000 2.754 260 T HA 0.505 4.855 4.350 -0.000 0.000 0.286 260 T C 0.615 175.336 174.700 0.035 0.000 0.997 260 T CA -0.014 62.106 62.100 0.034 0.000 0.982 260 T CB 0.652 69.547 68.868 0.046 0.000 1.027 260 T HN 0.354 nan 8.240 nan 0.000 0.529 261 A N 3.650 126.495 122.820 0.042 0.000 2.484 261 A HA 0.488 4.808 4.320 -0.000 0.000 0.268 261 A C 0.643 178.258 177.584 0.051 0.000 1.114 261 A CA -0.014 52.048 52.037 0.041 0.000 0.780 261 A CB -0.084 18.940 19.000 0.041 0.000 1.061 261 A HN 0.745 nan 8.150 nan 0.000 0.505 262 R N 0.999 121.516 120.500 0.029 0.000 3.416 262 R HA 0.325 4.665 4.340 -0.000 0.000 0.236 262 R C 1.113 177.418 176.300 0.008 0.000 1.576 262 R CA -0.669 55.440 56.100 0.016 0.000 1.011 262 R CB -0.349 29.951 30.300 0.000 0.000 1.670 262 R HN 0.777 nan 8.270 nan 0.000 0.519 263 E N 0.887 121.083 120.200 -0.006 0.000 2.031 263 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 263 E C 0.580 177.173 176.600 -0.012 0.000 0.994 263 E CA 1.436 57.831 56.400 -0.009 0.000 0.800 263 E CB -0.321 29.370 29.700 -0.015 0.000 0.752 263 E HN 0.551 nan 8.360 nan 0.000 0.447 264 G N -1.017 107.772 108.800 -0.019 0.000 2.613 264 G HA2 0.159 4.119 3.960 -0.000 0.000 0.303 264 G HA3 0.159 4.119 3.960 -0.000 0.000 0.303 264 G C 0.600 175.494 174.900 -0.010 0.000 1.312 264 G CA 0.301 45.389 45.100 -0.020 0.000 1.036 264 G HN 0.176 nan 8.290 nan 0.000 0.513 265 T N -1.399 113.149 114.554 -0.009 0.000 2.995 265 T HA 0.030 4.380 4.350 -0.000 0.000 0.269 265 T C 1.383 176.083 174.700 0.000 0.000 1.091 265 T CA 1.973 64.072 62.100 -0.002 0.000 1.128 265 T CB -0.565 68.301 68.868 -0.002 0.000 0.891 265 T HN 0.756 nan 8.240 nan 0.000 0.492 266 T N -1.936 112.614 114.554 -0.006 0.000 2.844 266 T HA 0.677 5.027 4.350 -0.000 0.000 0.274 266 T C 0.649 175.348 174.700 -0.001 0.000 0.991 266 T CA -0.174 61.925 62.100 -0.000 0.000 0.983 266 T CB 0.942 69.808 68.868 -0.003 0.000 1.310 266 T HN 0.802 nan 8.240 nan 0.000 0.596 267 G N 0.105 108.913 108.800 0.013 0.000 2.716 267 G HA2 0.011 3.971 3.960 -0.000 0.000 0.686 267 G HA3 0.011 3.971 3.960 -0.000 0.000 0.686 267 G C -0.464 174.460 174.900 0.040 0.000 1.337 267 G CA -0.537 44.581 45.100 0.030 0.000 0.829 267 G HN 0.788 nan 8.290 nan 0.000 0.599 268 Q N 0.452 120.297 119.800 0.074 0.000 2.442 268 Q HA 0.293 4.633 4.340 -0.000 0.000 0.175 268 Q C 2.323 178.320 176.000 -0.004 0.000 1.096 268 Q CA 0.261 56.092 55.803 0.046 0.000 1.009 268 Q CB -0.070 28.713 28.738 0.076 0.000 2.678 268 Q HN 0.680 nan 8.270 nan 0.000 0.509 269 K N -0.004 120.355 120.400 -0.068 0.000 2.147 269 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 269 K C 0.347 176.802 176.600 -0.242 0.000 1.049 269 K CA 0.952 57.123 56.287 -0.194 0.000 0.936 269 K CB -0.010 32.320 32.500 -0.282 0.000 0.722 269 K HN 0.321 nan 8.250 nan 0.000 0.446 270 H N 0.338 119.440 119.070 0.053 0.000 2.519 270 H HA 0.103 4.659 4.556 0.000 0.000 0.316 270 H C -0.479 174.938 175.328 0.149 0.000 1.065 270 H CA -0.852 55.268 56.048 0.121 0.000 1.264 270 H CB 1.101 30.977 29.762 0.191 0.000 1.413 270 H HN -0.163 nan 8.280 nan 0.000 0.465 271 V N 2.678 122.682 119.914 0.149 0.000 2.356 271 V HA 0.164 4.284 4.120 -0.000 0.000 0.244 271 V C -0.278 175.688 176.094 -0.214 0.000 1.120 271 V CA 0.257 62.541 62.300 -0.027 0.000 1.181 271 V CB -1.925 29.832 31.823 -0.110 0.000 1.244 271 V HN 0.349 nan 8.190 nan 0.000 0.487 272 F N 3.394 123.371 119.950 0.046 0.000 2.619 272 F HA 0.661 5.188 4.527 -0.000 0.000 0.308 272 F C -2.437 173.377 175.800 0.024 0.000 1.097 272 F CA -2.335 55.684 58.000 0.032 0.000 0.953 272 F CB 2.456 41.477 39.000 0.035 0.000 1.287 272 F HN 0.244 nan 8.300 nan 0.000 0.446 273 P HA 0.245 nan 4.420 nan 0.000 0.269 273 P C -0.851 176.522 177.300 0.122 0.000 1.209 273 P CA -0.175 63.005 63.100 0.133 0.000 0.776 273 P CB 0.515 32.281 31.700 0.110 0.000 0.876 274 A N 2.736 125.600 122.820 0.072 0.000 2.406 274 A HA 0.182 4.502 4.320 -0.000 0.000 0.243 274 A C 0.699 178.302 177.584 0.032 0.000 1.082 274 A CA -0.023 52.043 52.037 0.049 0.000 0.786 274 A CB -0.710 18.305 19.000 0.026 0.000 1.029 274 A HN 0.699 nan 8.150 nan 0.000 0.495 275 N N -0.965 117.748 118.700 0.021 0.000 2.741 275 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 275 N C 0.244 175.757 175.510 0.004 0.000 1.115 275 N CA 1.898 54.954 53.050 0.009 0.000 0.724 275 N CB -1.118 37.369 38.487 -0.001 0.000 1.090 275 N HN 0.794 nan 8.380 nan 0.000 0.558 276 K N -0.686 119.714 120.400 -0.000 0.000 3.862 276 K HA 0.522 4.842 4.320 -0.000 0.000 0.243 276 K C 1.087 177.638 176.600 -0.083 0.000 1.020 276 K CA -0.006 56.263 56.287 -0.030 0.000 1.799 276 K CB -0.047 32.447 32.500 -0.010 0.000 2.987 276 K HN 0.047 nan 8.250 nan 0.000 0.818 277 G N 2.429 111.118 108.800 -0.185 0.000 3.209 277 G HA2 0.134 4.094 3.960 -0.000 0.000 0.274 277 G HA3 0.134 4.094 3.960 -0.000 0.000 0.274 277 G C -0.814 173.950 174.900 -0.227 0.000 0.850 277 G CA -0.063 44.893 45.100 -0.241 0.000 1.907 277 G HN 0.270 nan 8.290 nan 0.000 0.591 278 E N 0.444 120.589 120.200 -0.092 0.000 2.392 278 E HA 0.478 4.828 4.350 -0.000 0.000 0.264 278 E C 0.639 177.250 176.600 0.018 0.000 1.024 278 E CA 0.302 56.694 56.400 -0.013 0.000 0.903 278 E CB 1.285 30.998 29.700 0.022 0.000 0.963 278 E HN 0.371 nan 8.360 nan 0.000 0.432 279 G N 2.421 111.290 108.800 0.115 0.000 2.739 279 G HA2 0.261 4.221 3.960 -0.000 0.000 0.292 279 G HA3 0.261 4.221 3.960 -0.000 0.000 0.292 279 G C -0.818 174.266 174.900 0.306 0.000 1.444 279 G CA -0.900 44.357 45.100 0.262 0.000 1.144 279 G HN 0.518 nan 8.290 nan 0.000 0.550 280 N N 0.147 118.942 118.700 0.159 0.000 2.495 280 N HA 0.396 5.136 4.740 -0.000 0.000 0.294 280 N C 0.578 176.000 175.510 -0.146 0.000 1.276 280 N CA -0.389 52.656 53.050 -0.008 0.000 0.973 280 N CB 0.751 39.236 38.487 -0.003 0.000 1.143 280 N HN 0.582 nan 8.380 nan 0.000 0.589 281 V N -2.052 117.737 119.914 -0.208 0.000 2.694 281 V HA 0.001 4.121 4.120 -0.000 0.000 0.306 281 V C 1.274 177.327 176.094 -0.068 0.000 1.054 281 V CA -0.200 61.965 62.300 -0.225 0.000 1.161 281 V CB -0.779 30.920 31.823 -0.207 0.000 0.916 281 V HN 1.031 nan 8.190 nan 0.000 0.490 282 K N 0.882 121.279 120.400 -0.005 0.000 3.184 282 K HA -0.218 4.103 4.320 -0.000 0.000 0.301 282 K C -0.229 176.437 176.600 0.110 0.000 1.170 282 K CA 1.460 57.790 56.287 0.070 0.000 0.897 282 K CB -1.957 30.553 32.500 0.017 0.000 1.218 282 K HN 0.986 nan 8.250 nan 0.000 0.441 283 V N -1.107 118.899 119.914 0.153 0.000 3.278 283 V HA 0.598 4.718 4.120 -0.000 0.000 0.288 283 V C -1.112 175.075 176.094 0.154 0.000 1.514 283 V CA -0.509 61.875 62.300 0.140 0.000 1.051 283 V CB 2.023 33.927 31.823 0.134 0.000 1.163 283 V HN 0.438 nan 8.190 nan 0.000 0.458 284 A N 3.201 126.081 122.820 0.101 0.000 2.445 284 A HA 0.565 4.885 4.320 -0.000 0.000 0.242 284 A C -0.116 177.519 177.584 0.084 0.000 1.075 284 A CA 0.158 52.240 52.037 0.074 0.000 0.777 284 A CB 0.278 19.290 19.000 0.021 0.000 1.013 284 A HN 0.766 nan 8.150 nan 0.000 0.493 285 K N 0.663 121.110 120.400 0.078 0.000 2.118 285 K HA 0.374 4.694 4.320 -0.000 0.000 0.254 285 K C -1.376 175.258 176.600 0.056 0.000 0.961 285 K CA -0.473 55.858 56.287 0.073 0.000 0.876 285 K CB 1.005 33.550 32.500 0.075 0.000 1.077 285 K HN 0.761 nan 8.250 nan 0.000 0.440 286 D N 1.307 121.746 120.400 0.065 0.000 2.308 286 D HA 0.250 4.890 4.640 -0.000 0.000 0.242 286 D C -1.297 175.043 176.300 0.066 0.000 1.059 286 D CA -0.529 53.507 54.000 0.060 0.000 0.830 286 D CB 0.792 41.633 40.800 0.068 0.000 1.161 286 D HN 0.277 nan 8.370 nan 0.000 0.494 287 N N 2.782 121.515 118.700 0.055 0.000 2.609 287 N HA 0.306 5.046 4.740 -0.000 0.000 0.234 287 N C -1.300 174.247 175.510 0.061 0.000 1.001 287 N CA -0.413 52.671 53.050 0.057 0.000 0.926 287 N CB 1.398 39.909 38.487 0.040 0.000 1.130 287 N HN 0.206 nan 8.380 nan 0.000 0.510 288 V N 0.540 120.503 119.914 0.082 0.000 2.577 288 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 288 V C 0.377 176.538 176.094 0.111 0.000 1.042 288 V CA -1.044 61.310 62.300 0.089 0.000 0.872 288 V CB 1.982 33.862 31.823 0.096 0.000 0.998 288 V HN 0.348 nan 8.190 nan 0.000 0.423 289 I N 4.431 125.066 120.570 0.109 0.000 2.754 289 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 289 I C 1.345 177.547 176.117 0.143 0.000 1.166 289 I CA 2.142 63.531 61.300 0.147 0.000 1.417 289 I CB 1.010 39.096 38.000 0.143 0.000 1.382 289 I HN 1.293 nan 8.210 nan 0.000 0.588 290 G N 5.758 114.647 108.800 0.148 0.000 2.221 290 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 290 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 290 G C -0.334 174.646 174.900 0.132 0.000 1.041 290 G CA 0.439 45.607 45.100 0.112 0.000 0.807 290 G HN 0.494 nan 8.290 nan 0.000 0.502 291 L N -1.782 119.533 121.223 0.153 0.000 2.464 291 L HA 0.882 5.222 4.340 -0.000 0.000 0.264 291 L C 0.719 177.738 176.870 0.248 0.000 1.062 291 L CA -1.245 53.716 54.840 0.202 0.000 0.935 291 L CB 0.307 42.485 42.059 0.199 0.000 1.603 291 L HN 0.048 nan 8.230 nan 0.000 0.528 292 F N 1.073 121.079 119.950 0.093 0.000 2.429 292 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 292 F C 0.257 176.117 175.800 0.101 0.000 1.109 292 F CA -0.151 57.904 58.000 0.092 0.000 1.232 292 F CB 0.579 39.644 39.000 0.108 0.000 1.157 292 F HN 0.156 nan 8.300 nan 0.000 0.564 293 M N 6.250 125.671 119.600 -0.300 0.000 2.999 293 M HA 0.241 4.721 4.480 -0.000 0.000 0.206 293 M C -1.232 174.971 176.300 -0.163 0.000 1.111 293 M CA -0.135 55.068 55.300 -0.163 0.000 0.946 293 M CB 0.298 32.811 32.600 -0.145 0.000 1.330 293 M HN 0.625 nan 8.290 nan 0.000 0.533 294 H N -0.760 118.223 119.070 -0.145 0.000 2.960 294 H HA 0.564 5.120 4.556 -0.000 0.000 0.323 294 H C -0.927 174.453 175.328 0.087 0.000 1.326 294 H CA -0.780 55.238 56.048 -0.050 0.000 1.124 294 H CB 1.418 31.145 29.762 -0.060 0.000 1.853 294 H HN 0.291 nan 8.280 nan 0.000 0.536 295 R N 0.688 120.706 120.500 -0.804 0.000 2.583 295 R HA 0.193 4.533 4.340 -0.000 0.000 0.274 295 R C -0.205 176.029 176.300 -0.109 0.000 0.998 295 R CA 0.367 56.193 56.100 -0.457 0.000 1.081 295 R CB 0.030 29.988 30.300 -0.571 0.000 0.940 295 R HN 0.504 nan 8.270 nan 0.000 0.413 296 S N 1.836 117.535 115.700 -0.002 0.000 2.562 296 S HA 0.296 4.766 4.470 -0.000 0.000 0.281 296 S C 0.228 174.908 174.600 0.132 0.000 1.333 296 S CA -0.315 57.948 58.200 0.106 0.000 1.052 296 S CB 0.978 64.243 63.200 0.109 0.000 0.884 296 S HN 0.699 nan 8.310 nan 0.000 0.506 297 A N 2.900 125.835 122.820 0.193 0.000 2.425 297 A HA 0.377 4.697 4.320 -0.000 0.000 0.242 297 A C 0.385 178.116 177.584 0.245 0.000 1.077 297 A CA -0.397 51.759 52.037 0.198 0.000 0.781 297 A CB 0.200 19.311 19.000 0.184 0.000 1.020 297 A HN 0.669 nan 8.150 nan 0.000 0.494 298 V N 1.604 121.645 119.914 0.211 0.000 2.881 298 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 298 V C 0.889 177.145 176.094 0.271 0.000 1.070 298 V CA 1.319 63.767 62.300 0.246 0.000 1.074 298 V CB 0.708 32.630 31.823 0.165 0.000 1.012 298 V HN 2.384 nan 8.190 nan 0.000 0.482 299 G N 3.970 112.990 108.800 0.366 0.000 2.777 299 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 299 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 299 G C -0.314 174.464 174.900 -0.203 0.000 1.177 299 G CA -0.334 44.854 45.100 0.146 0.000 0.775 299 G HN 1.106 nan 8.290 nan 0.000 0.613 300 T N 0.774 115.028 114.554 -0.500 0.000 3.332 300 T HA 0.414 4.764 4.350 -0.000 0.000 0.367 300 T C 2.224 176.665 174.700 -0.431 0.000 1.244 300 T CA 0.257 61.833 62.100 -0.873 0.000 0.977 300 T CB 0.137 68.603 68.868 -0.671 0.000 1.784 300 T HN 1.025 nan 8.240 nan 0.000 0.553 301 V N 2.320 122.023 119.914 -0.351 0.000 2.252 301 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 301 V C 2.693 178.666 176.094 -0.201 0.000 1.056 301 V CA 2.399 64.559 62.300 -0.234 0.000 1.022 301 V CB -1.148 30.555 31.823 -0.200 0.000 0.641 301 V HN 0.836 nan 8.190 nan 0.000 0.445 302 K N 0.217 120.507 120.400 -0.183 0.000 2.103 302 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 302 K C 2.108 178.623 176.600 -0.141 0.000 1.048 302 K CA 1.884 58.078 56.287 -0.155 0.000 0.930 302 K CB -0.476 31.953 32.500 -0.119 0.000 0.716 302 K HN 0.382 nan 8.250 nan 0.000 0.444 303 L N 1.238 122.388 121.223 -0.121 0.000 2.127 303 L HA 0.086 4.426 4.340 -0.000 0.000 0.203 303 L C 2.135 178.965 176.870 -0.068 0.000 1.080 303 L CA 1.135 55.929 54.840 -0.076 0.000 0.768 303 L CB -0.346 41.691 42.059 -0.037 0.000 0.924 303 L HN 0.090 nan 8.230 nan 0.000 0.444 304 R N -0.280 120.172 120.500 -0.081 0.000 2.094 304 R HA 0.010 4.350 4.340 -0.000 0.000 0.214 304 R C -0.240 176.006 176.300 -0.090 0.000 1.174 304 R CA 1.199 57.277 56.100 -0.036 0.000 0.919 304 R CB -0.380 29.904 30.300 -0.027 0.000 0.795 304 R HN 0.257 nan 8.270 nan 0.000 0.465 305 D N -0.103 120.190 120.400 -0.179 0.000 2.256 305 D HA 0.378 5.018 4.640 -0.000 0.000 0.246 305 D C -1.219 174.872 176.300 -0.349 0.000 1.042 305 D CA -0.409 53.375 54.000 -0.360 0.000 0.841 305 D CB 2.139 42.694 40.800 -0.409 0.000 1.223 305 D HN -0.022 nan 8.370 nan 0.000 0.470 306 L N 0.950 121.929 121.223 -0.408 0.000 2.386 306 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 306 L C -1.306 175.360 176.870 -0.339 0.000 0.993 306 L CA -0.632 53.994 54.840 -0.356 0.000 0.819 306 L CB 1.851 43.688 42.059 -0.370 0.000 1.294 306 L HN 0.493 nan 8.230 nan 0.000 0.414 307 A N 5.821 128.468 122.820 -0.289 0.000 2.323 307 A HA 0.600 4.920 4.320 -0.000 0.000 0.305 307 A C -1.063 176.450 177.584 -0.119 0.000 1.275 307 A CA -0.595 51.331 52.037 -0.185 0.000 0.804 307 A CB 0.516 19.411 19.000 -0.175 0.000 1.152 307 A HN 0.558 nan 8.150 nan 0.000 0.487 308 L N 1.378 122.546 121.223 -0.092 0.000 2.290 308 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 308 L C -0.149 176.692 176.870 -0.049 0.000 1.078 308 L CA -0.317 54.489 54.840 -0.057 0.000 0.815 308 L CB -0.053 41.972 42.059 -0.056 0.000 1.162 308 L HN 0.802 nan 8.230 nan 0.000 0.435 309 E N 3.014 123.183 120.200 -0.052 0.000 2.224 309 E HA 0.465 4.815 4.350 -0.000 0.000 0.265 309 E C 0.127 176.518 176.600 -0.348 0.000 0.878 309 E CA -0.855 55.477 56.400 -0.114 0.000 0.759 309 E CB 2.502 32.206 29.700 0.008 0.000 1.164 309 E HN 0.689 nan 8.360 nan 0.000 0.414 310 R N 2.905 123.075 120.500 -0.550 0.000 2.075 310 R HA 0.248 4.588 4.340 -0.000 0.000 0.220 310 R C 0.153 176.223 176.300 -0.382 0.000 1.118 310 R CA 1.382 56.900 56.100 -0.970 0.000 0.986 310 R CB 0.198 30.041 30.300 -0.762 0.000 0.884 310 R HN 0.641 nan 8.270 nan 0.000 0.439 311 A N -0.332 122.356 122.820 -0.220 0.000 3.201 311 A HA 0.549 4.869 4.320 -0.000 0.000 0.303 311 A C -1.339 176.184 177.584 -0.102 0.000 1.173 311 A CA -0.896 51.075 52.037 -0.110 0.000 0.621 311 A CB 0.708 19.664 19.000 -0.074 0.000 1.468 311 A HN 0.364 nan 8.150 nan 0.000 0.632 312 R N -0.284 120.167 120.500 -0.082 0.000 3.076 312 R HA 0.709 5.049 4.340 -0.000 0.000 0.239 312 R C 0.000 176.260 176.300 -0.067 0.000 1.392 312 R CA -0.798 55.248 56.100 -0.090 0.000 1.044 312 R CB 0.202 30.436 30.300 -0.111 0.000 1.389 312 R HN 0.668 nan 8.270 nan 0.000 0.498 313 R N 0.662 121.124 120.500 -0.064 0.000 2.488 313 R HA 0.147 4.487 4.340 -0.000 0.000 0.317 313 R C -1.082 175.203 176.300 -0.025 0.000 0.941 313 R CA 0.686 56.760 56.100 -0.043 0.000 1.076 313 R CB -0.292 29.983 30.300 -0.042 0.000 0.917 313 R HN 0.661 nan 8.270 nan 0.000 0.407 314 A N 4.903 127.716 122.820 -0.011 0.000 2.288 314 A HA 0.249 4.569 4.320 -0.000 0.000 0.320 314 A C -0.428 177.183 177.584 0.045 0.000 1.217 314 A CA -0.935 51.110 52.037 0.014 0.000 0.840 314 A CB 0.580 19.588 19.000 0.014 0.000 1.179 314 A HN 0.933 nan 8.150 nan 0.000 0.504 315 N N 0.500 119.232 118.700 0.053 0.000 2.514 315 N HA 0.496 5.236 4.740 -0.000 0.000 0.277 315 N C -1.060 174.544 175.510 0.156 0.000 1.126 315 N CA -0.153 52.940 53.050 0.073 0.000 0.978 315 N CB 0.888 39.392 38.487 0.027 0.000 1.106 315 N HN 0.425 nan 8.380 nan 0.000 0.461 316 F N 0.991 120.931 119.950 -0.016 0.000 2.579 316 F HA 0.308 4.835 4.527 -0.000 0.000 0.325 316 F C -0.913 174.880 175.800 -0.011 0.000 1.162 316 F CA -0.694 57.299 58.000 -0.011 0.000 0.946 316 F CB 1.855 40.849 39.000 -0.009 0.000 1.211 316 F HN 0.620 nan 8.300 nan 0.000 0.447 317 Q N 4.845 124.297 119.800 -0.581 0.000 2.307 317 Q HA 0.776 5.116 4.340 -0.000 0.000 0.262 317 Q C -1.474 174.100 176.000 -0.710 0.000 0.961 317 Q CA -0.819 54.703 55.803 -0.469 0.000 0.882 317 Q CB 1.696 30.277 28.738 -0.261 0.000 1.264 317 Q HN 0.809 nan 8.270 nan 0.000 0.446 318 A N 4.184 126.756 122.820 -0.414 0.000 2.360 318 A HA 0.276 4.596 4.320 -0.000 0.000 0.309 318 A C -0.435 177.095 177.584 -0.090 0.000 1.311 318 A CA -0.630 51.256 52.037 -0.251 0.000 0.805 318 A CB 0.702 19.689 19.000 -0.020 0.000 1.144 318 A HN 0.896 nan 8.150 nan 0.000 0.486 319 D N 0.665 121.019 120.400 -0.076 0.000 2.269 319 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 319 D C 0.798 177.139 176.300 0.069 0.000 0.963 319 D CA 1.317 55.315 54.000 -0.004 0.000 0.864 319 D CB 0.289 41.086 40.800 -0.006 0.000 0.936 319 D HN 0.603 nan 8.370 nan 0.000 0.505 320 Q N 0.993 120.828 119.800 0.058 0.000 2.681 320 Q HA 0.368 4.708 4.340 -0.000 0.000 0.222 320 Q C -1.069 174.999 176.000 0.114 0.000 1.258 320 Q CA 0.000 55.858 55.803 0.091 0.000 1.014 320 Q CB -0.561 28.195 28.738 0.029 0.000 1.384 320 Q HN 0.121 nan 8.270 nan 0.000 0.570 321 I N 1.956 122.630 120.570 0.173 0.000 2.828 321 I HA 0.249 4.420 4.170 -0.000 0.000 0.302 321 I C 0.847 177.126 176.117 0.270 0.000 1.101 321 I CA -1.004 60.395 61.300 0.166 0.000 1.031 321 I CB 1.509 39.578 38.000 0.116 0.000 1.231 321 I HN 0.317 nan 8.210 nan 0.000 0.427 322 I N 3.586 124.292 120.570 0.226 0.000 2.300 322 I HA -0.302 3.868 4.170 -0.000 0.000 0.252 322 I C 1.958 178.161 176.117 0.143 0.000 1.119 322 I CA 2.291 63.759 61.300 0.280 0.000 1.384 322 I CB 0.069 38.165 38.000 0.160 0.000 1.062 322 I HN 0.745 nan 8.210 nan 0.000 0.426 323 A N -1.798 121.056 122.820 0.057 0.000 2.288 323 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 323 A C 1.987 179.536 177.584 -0.059 0.000 1.199 323 A CA 0.089 52.098 52.037 -0.047 0.000 0.891 323 A CB -0.098 18.897 19.000 -0.009 0.000 0.923 323 A HN 0.222 nan 8.150 nan 0.000 0.500 324 K N -0.618 119.799 120.400 0.029 0.000 2.166 324 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 324 K C 1.601 178.229 176.600 0.046 0.000 1.052 324 K CA 1.442 57.766 56.287 0.061 0.000 0.969 324 K CB -0.522 32.032 32.500 0.090 0.000 0.761 324 K HN 0.716 nan 8.250 nan 0.000 0.459 325 Y N -1.005 119.310 120.300 0.025 0.000 2.293 325 Y HA 0.075 4.625 4.550 -0.000 0.000 0.291 325 Y C 1.808 177.717 175.900 0.016 0.000 1.137 325 Y CA 0.779 58.889 58.100 0.016 0.000 1.202 325 Y CB -0.664 37.803 38.460 0.012 0.000 0.990 325 Y HN -0.056 nan 8.280 nan 0.000 0.537 326 A N 1.536 123.936 122.820 -0.701 0.000 1.832 326 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 326 A C 2.235 179.699 177.584 -0.200 0.000 1.204 326 A CA 1.906 53.634 52.037 -0.514 0.000 0.606 326 A CB -0.823 17.814 19.000 -0.606 0.000 0.849 326 A HN 0.534 nan 8.150 nan 0.000 0.445 327 M N -1.248 118.259 119.600 -0.156 0.000 2.394 327 M HA 0.111 4.591 4.480 -0.000 0.000 0.264 327 M C 1.452 177.752 176.300 -0.000 0.000 1.073 327 M CA 1.024 56.280 55.300 -0.072 0.000 1.111 327 M CB -0.069 32.481 32.600 -0.083 0.000 1.401 327 M HN 0.690 nan 8.290 nan 0.000 0.448 328 G N -0.282 108.526 108.800 0.014 0.000 2.143 328 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 328 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 328 G C 0.218 175.165 174.900 0.079 0.000 0.991 328 G CA 0.108 45.234 45.100 0.043 0.000 0.689 328 G HN 0.697 nan 8.290 nan 0.000 0.522 329 H N 1.047 120.099 119.070 -0.030 0.000 3.001 329 H HA 0.361 4.917 4.556 -0.000 0.000 0.248 329 H C 1.615 176.933 175.328 -0.017 0.000 1.663 329 H CA 0.203 56.236 56.048 -0.025 0.000 1.258 329 H CB -0.596 29.148 29.762 -0.029 0.000 1.547 329 H HN 0.454 nan 8.280 nan 0.000 0.557 330 G N 0.239 109.009 108.800 -0.049 0.000 2.265 330 G HA2 0.059 4.019 3.960 -0.000 0.000 0.240 330 G HA3 0.059 4.019 3.960 -0.000 0.000 0.240 330 G C 0.477 175.307 174.900 -0.117 0.000 1.270 330 G CA -0.071 44.989 45.100 -0.068 0.000 0.901 330 G HN 0.510 nan 8.290 nan 0.000 0.507 331 G N 1.411 110.165 108.800 -0.077 0.000 2.404 331 G HA2 0.451 4.411 3.960 -0.000 0.000 0.316 331 G HA3 0.451 4.411 3.960 -0.000 0.000 0.316 331 G C -0.360 174.504 174.900 -0.061 0.000 1.074 331 G CA -0.561 44.500 45.100 -0.066 0.000 0.989 331 G HN 0.668 nan 8.290 nan 0.000 0.430 332 L N 3.083 124.264 121.223 -0.070 0.000 2.261 332 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 332 L C 0.418 177.283 176.870 -0.008 0.000 1.059 332 L CA -0.637 54.170 54.840 -0.055 0.000 0.816 332 L CB 0.658 42.678 42.059 -0.065 0.000 1.191 332 L HN 0.472 nan 8.230 nan 0.000 0.431 333 R N 6.492 127.016 120.500 0.041 0.000 2.337 333 R HA 0.541 4.881 4.340 -0.000 0.000 0.319 333 R C -2.566 173.773 176.300 0.065 0.000 0.954 333 R CA -1.912 54.224 56.100 0.059 0.000 0.840 333 R CB 1.280 31.634 30.300 0.090 0.000 1.164 333 R HN 0.415 nan 8.270 nan 0.000 0.472 334 P HA 0.006 nan 4.420 nan 0.000 0.267 334 P C -1.317 175.991 177.300 0.013 0.000 1.205 334 P CA 0.325 63.436 63.100 0.018 0.000 0.765 334 P CB 0.699 32.399 31.700 0.001 0.000 0.828 335 E N 1.840 122.045 120.200 0.008 0.000 2.283 335 E HA 0.495 4.845 4.350 -0.000 0.000 0.258 335 E C -0.634 175.951 176.600 -0.025 0.000 0.893 335 E CA -0.898 55.497 56.400 -0.009 0.000 0.798 335 E CB 1.764 31.458 29.700 -0.010 0.000 1.242 335 E HN 0.383 nan 8.360 nan 0.000 0.414 336 A N 2.509 125.307 122.820 -0.036 0.000 2.445 336 A HA 0.680 5.000 4.320 -0.000 0.000 0.242 336 A C -0.159 177.392 177.584 -0.055 0.000 1.075 336 A CA 0.154 52.162 52.037 -0.048 0.000 0.777 336 A CB 0.606 19.573 19.000 -0.054 0.000 1.013 336 A HN 0.631 nan 8.150 nan 0.000 0.493 337 A N 0.359 123.140 122.820 -0.066 0.000 2.566 337 A HA 0.909 5.229 4.320 -0.000 0.000 0.292 337 A C 0.259 177.789 177.584 -0.091 0.000 1.112 337 A CA 0.018 52.008 52.037 -0.078 0.000 0.707 337 A CB 0.895 19.845 19.000 -0.083 0.000 1.302 337 A HN 2.876 nan 8.150 nan 0.000 0.409 338 G N -1.176 107.561 108.800 -0.105 0.000 2.862 338 G HA2 0.526 4.486 3.960 -0.000 0.000 0.686 338 G HA3 0.526 4.486 3.960 -0.000 0.000 0.686 338 G C -0.139 174.729 174.900 -0.054 0.000 1.134 338 G CA -0.063 44.978 45.100 -0.097 0.000 0.791 338 G HN 2.392 nan 8.290 nan 0.000 0.592 339 A N 1.041 123.838 122.820 -0.038 0.000 2.346 339 A HA 1.032 5.351 4.320 -0.000 0.000 0.313 339 A C 0.046 177.641 177.584 0.019 0.000 1.140 339 A CA -0.041 51.999 52.037 0.004 0.000 0.826 339 A CB 2.280 21.279 19.000 -0.001 0.000 1.332 339 A HN 2.399 nan 8.150 nan 0.000 0.457 340 V N 0.452 120.409 119.914 0.071 0.000 2.680 340 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 340 V C -1.226 174.800 176.094 -0.112 0.000 1.052 340 V CA -0.391 61.894 62.300 -0.024 0.000 0.908 340 V CB 1.823 33.663 31.823 0.027 0.000 1.001 340 V HN 0.874 nan 8.190 nan 0.000 0.431 341 V N 6.044 125.739 119.914 -0.366 0.000 2.789 341 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 341 V C -1.107 174.634 176.094 -0.589 0.000 1.073 341 V CA -0.546 61.493 62.300 -0.434 0.000 0.921 341 V CB 1.943 33.578 31.823 -0.313 0.000 1.009 341 V HN 0.752 nan 8.190 nan 0.000 0.426 342 F N 2.425 122.161 119.950 -0.357 0.000 2.307 342 F HA 0.581 5.107 4.527 0.000 0.000 0.369 342 F C 0.498 176.182 175.800 -0.193 0.000 1.076 342 F CA -0.702 57.156 58.000 -0.237 0.000 1.149 342 F CB 1.025 39.892 39.000 -0.221 0.000 1.410 342 F HN 0.316 nan 8.300 nan 0.000 0.481 343 K N 1.460 121.814 120.400 -0.077 0.000 2.149 343 K HA 0.627 4.947 4.320 -0.000 0.000 0.245 343 K C -0.469 176.121 176.600 -0.017 0.000 1.024 343 K CA -0.359 55.889 56.287 -0.067 0.000 0.899 343 K CB 0.924 33.341 32.500 -0.138 0.000 1.038 343 K HN 0.357 nan 8.250 nan 0.000 0.496 344 V N -2.271 117.638 119.914 -0.008 0.000 2.962 344 V HA 0.578 4.698 4.120 -0.000 0.000 0.313 344 V C -0.504 175.584 176.094 -0.010 0.000 1.099 344 V CA -0.964 61.325 62.300 -0.020 0.000 0.971 344 V CB 1.420 33.205 31.823 -0.064 0.000 1.028 344 V HN 0.921 nan 8.190 nan 0.000 0.430 345 E N 0.000 120.191 120.200 -0.014 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 345 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440