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 1b70_1_A DATA FIRST_RESID 86 DATA SEQUENCE VDVSLPGASL FSGGLHPITL MERELVEIFR ALGYQAVEGP EVESEFFNFD DATA SEQUENCE ALNIPEHHPA RDMWDTFWLT GEGFRLEGPL GEEVEGRLLL RTHTSPMQVR DATA SEQUENCE YMVAHTPPFR IVVPGRVFRF EQTDATHEAV FHQLEGLVVG EGIAMAHLKG DATA SEQUENCE AIYELAQALF GPDSKVRFQP VYFPFVEPGA QFAVWWPEGG KWLELGGAGM DATA SEQUENCE VHPKVFQAVD AYRERLGLPP AYRGVTGFAF GLGVERLAML RYGIPDIRYF DATA SEQUENCE FGGRLKFLEQ FKGVL 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 86 V HA 0.000 nan 4.120 nan 0.000 0.244 86 V C 0.000 176.090 176.094 -0.007 0.000 1.182 86 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 86 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 87 D N 3.464 123.860 120.400 -0.008 0.000 2.359 87 D HA 0.313 4.953 4.640 0.001 0.000 0.250 87 D C 1.293 177.588 176.300 -0.009 0.000 1.264 87 D CA 0.741 54.736 54.000 -0.008 0.000 0.911 87 D CB 1.481 42.276 40.800 -0.009 0.000 1.056 87 D HN 0.999 nan 8.370 nan 0.000 0.499 88 V N 1.921 121.829 119.914 -0.009 0.000 2.667 88 V HA -0.126 3.995 4.120 0.001 0.000 0.252 88 V C 1.939 178.026 176.094 -0.012 0.000 1.065 88 V CA 1.402 63.696 62.300 -0.010 0.000 1.083 88 V CB -1.000 30.817 31.823 -0.009 0.000 0.692 88 V HN 0.511 nan 8.190 nan 0.000 0.468 89 S N 0.326 116.019 115.700 -0.011 0.000 2.537 89 S HA 0.090 4.561 4.470 0.001 0.000 0.240 89 S C 0.877 175.468 174.600 -0.014 0.000 0.981 89 S CA 0.310 58.502 58.200 -0.013 0.000 0.948 89 S CB -1.017 62.176 63.200 -0.012 0.000 0.759 89 S HN 0.589 nan 8.310 nan 0.000 0.531 90 L N 2.133 123.348 121.223 -0.014 0.000 2.482 90 L HA 0.240 4.581 4.340 0.001 0.000 0.273 90 L C -1.948 174.911 176.870 -0.019 0.000 1.228 90 L CA -1.608 53.222 54.840 -0.016 0.000 0.827 90 L CB -0.204 41.846 42.059 -0.015 0.000 1.099 90 L HN 0.151 nan 8.230 nan 0.000 0.494 91 P HA 0.182 nan 4.420 nan 0.000 0.275 91 P C -0.113 177.170 177.300 -0.029 0.000 1.227 91 P CA -0.341 62.743 63.100 -0.027 0.000 0.781 91 P CB 0.838 32.519 31.700 -0.031 0.000 0.906 92 G N 0.912 109.693 108.800 -0.031 0.000 2.510 92 G HA2 0.477 4.437 3.960 0.001 0.000 0.280 92 G HA3 0.477 4.437 3.960 0.001 0.000 0.280 92 G C -0.609 174.267 174.900 -0.041 0.000 1.386 92 G CA -0.596 44.485 45.100 -0.031 0.000 1.047 92 G HN 0.636 nan 8.290 nan 0.000 0.527 93 A N 0.242 123.038 122.820 -0.040 0.000 2.515 93 A HA 0.432 4.753 4.320 0.001 0.000 0.263 93 A C 1.137 178.674 177.584 -0.079 0.000 1.096 93 A CA 0.381 52.388 52.037 -0.051 0.000 0.769 93 A CB -0.475 18.502 19.000 -0.039 0.000 1.040 93 A HN 1.542 nan 8.150 nan 0.000 0.505 94 S N 2.988 118.623 115.700 -0.108 0.000 2.808 94 S HA 0.213 4.684 4.470 0.001 0.000 0.342 94 S C -0.195 174.259 174.600 -0.243 0.000 1.154 94 S CA -0.166 57.929 58.200 -0.175 0.000 1.476 94 S CB -0.748 62.331 63.200 -0.202 0.000 1.290 94 S HN 0.459 nan 8.310 nan 0.000 0.582 95 L N 3.263 124.374 121.223 -0.187 0.000 2.322 95 L HA 0.549 4.890 4.340 0.001 0.000 0.279 95 L C -0.091 176.687 176.870 -0.153 0.000 1.036 95 L CA -0.955 53.796 54.840 -0.148 0.000 0.807 95 L CB 0.652 42.686 42.059 -0.041 0.000 1.226 95 L HN 0.549 nan 8.230 nan 0.000 0.433 96 F N 1.449 121.399 119.950 0.001 0.000 2.506 96 F HA 0.168 4.695 4.527 0.001 0.000 0.371 96 F C 0.758 176.557 175.800 -0.001 0.000 1.078 96 F CA -0.044 57.956 58.000 0.001 0.000 1.195 96 F CB 0.302 39.305 39.000 0.005 0.000 1.099 96 F HN 0.431 nan 8.300 nan 0.000 0.548 97 S N 2.508 118.326 115.700 0.196 0.000 2.423 97 S HA 0.652 5.123 4.470 0.001 0.000 0.317 97 S C 0.359 175.021 174.600 0.102 0.000 1.065 97 S CA -0.831 57.432 58.200 0.106 0.000 1.111 97 S CB 0.838 64.068 63.200 0.050 0.000 0.968 97 S HN 0.803 nan 8.310 nan 0.000 0.474 98 G N 1.760 110.605 108.800 0.076 0.000 2.616 98 G HA2 0.664 4.625 3.960 0.001 0.000 0.268 98 G HA3 0.664 4.625 3.960 0.001 0.000 0.268 98 G C 0.142 175.058 174.900 0.026 0.000 1.213 98 G CA -0.371 44.757 45.100 0.046 0.000 0.926 98 G HN 1.080 nan 8.290 nan 0.000 0.523 99 G N -1.799 107.013 108.800 0.019 0.000 2.687 99 G HA2 0.571 4.532 3.960 0.001 0.000 0.291 99 G HA3 0.571 4.532 3.960 0.001 0.000 0.291 99 G C -1.581 173.325 174.900 0.010 0.000 1.420 99 G CA -0.833 44.272 45.100 0.007 0.000 0.796 99 G HN 0.636 nan 8.290 nan 0.000 0.485 100 L N -0.235 120.988 121.223 -0.001 0.000 2.354 100 L HA 0.447 4.788 4.340 0.001 0.000 0.264 100 L C -0.368 176.495 176.870 -0.010 0.000 1.008 100 L CA -1.116 53.728 54.840 0.008 0.000 0.819 100 L CB 2.556 44.612 42.059 -0.004 0.000 1.339 100 L HN 0.777 nan 8.230 nan 0.000 0.420 101 H N 3.707 122.739 119.070 -0.063 0.000 2.764 101 H HA 0.088 4.644 4.556 0.001 0.000 0.341 101 H C -1.633 173.597 175.328 -0.164 0.000 1.072 101 H CA -0.825 55.166 56.048 -0.095 0.000 1.444 101 H CB 1.280 31.000 29.762 -0.071 0.000 1.458 101 H HN 0.248 nan 8.280 nan 0.000 0.572 102 P HA -0.270 nan 4.420 nan 0.000 0.217 102 P C 1.474 178.762 177.300 -0.020 0.000 1.151 102 P CA 1.210 64.082 63.100 -0.379 0.000 0.849 102 P CB 0.319 31.577 31.700 -0.737 0.000 0.787 103 I N -0.010 120.613 120.570 0.088 0.000 2.179 103 I HA -0.165 4.005 4.170 0.001 0.000 0.242 103 I C 2.218 178.262 176.117 -0.121 0.000 1.088 103 I CA 1.854 63.053 61.300 -0.167 0.000 1.357 103 I CB -1.840 35.901 38.000 -0.433 0.000 1.051 103 I HN 0.044 nan 8.210 nan 0.000 0.409 104 T N 1.728 116.256 114.554 -0.043 0.000 2.720 104 T HA -0.188 4.162 4.350 0.001 0.000 0.268 104 T C 2.113 176.806 174.700 -0.011 0.000 1.037 104 T CA 1.316 63.390 62.100 -0.043 0.000 1.144 104 T CB -0.524 68.340 68.868 -0.005 0.000 0.864 104 T HN 0.203 nan 8.240 nan 0.000 0.444 105 L N -0.183 121.049 121.223 0.015 0.000 1.994 105 L HA -0.096 4.244 4.340 0.001 0.000 0.208 105 L C 2.683 179.627 176.870 0.122 0.000 1.071 105 L CA 1.335 56.208 54.840 0.055 0.000 0.745 105 L CB -0.508 41.555 42.059 0.008 0.000 0.892 105 L HN 0.206 nan 8.230 nan 0.000 0.431 106 M N 0.099 119.792 119.600 0.154 0.000 2.080 106 M HA -0.258 4.223 4.480 0.001 0.000 0.260 106 M C 2.195 178.480 176.300 -0.024 0.000 1.068 106 M CA 1.993 57.303 55.300 0.016 0.000 1.109 106 M CB -0.411 32.103 32.600 -0.143 0.000 1.342 106 M HN 0.272 nan 8.290 nan 0.000 0.405 107 E N -0.415 119.757 120.200 -0.046 0.000 2.033 107 E HA -0.325 4.026 4.350 0.001 0.000 0.199 107 E C 2.262 178.862 176.600 0.000 0.000 1.011 107 E CA 2.017 58.395 56.400 -0.037 0.000 0.815 107 E CB -0.387 29.271 29.700 -0.070 0.000 0.755 107 E HN 0.564 nan 8.360 nan 0.000 0.451 108 R N 0.586 121.088 120.500 0.003 0.000 2.112 108 R HA -0.271 4.070 4.340 0.001 0.000 0.242 108 R C 2.491 178.803 176.300 0.019 0.000 1.137 108 R CA 2.274 58.382 56.100 0.014 0.000 0.944 108 R CB -0.361 29.948 30.300 0.013 0.000 0.857 108 R HN 0.364 nan 8.270 nan 0.000 0.435 109 E N 0.182 120.394 120.200 0.020 0.000 2.049 109 E HA -0.246 4.105 4.350 0.001 0.000 0.198 109 E C 2.094 178.682 176.600 -0.019 0.000 1.007 109 E CA 1.782 58.182 56.400 0.001 0.000 0.809 109 E CB -0.215 29.491 29.700 0.008 0.000 0.749 109 E HN 0.401 nan 8.360 nan 0.000 0.450 110 L N 0.156 121.377 121.223 -0.003 0.000 2.042 110 L HA -0.221 4.120 4.340 0.001 0.000 0.210 110 L C 2.550 179.502 176.870 0.136 0.000 1.076 110 L CA 1.053 55.922 54.840 0.047 0.000 0.749 110 L CB -0.340 41.783 42.059 0.107 0.000 0.893 110 L HN 0.137 nan 8.230 nan 0.000 0.432 111 V N -0.840 119.141 119.914 0.113 0.000 2.261 111 V HA -0.257 3.864 4.120 0.001 0.000 0.246 111 V C 2.546 178.700 176.094 0.100 0.000 1.047 111 V CA 1.635 64.014 62.300 0.132 0.000 1.015 111 V CB -0.492 31.376 31.823 0.074 0.000 0.642 111 V HN 0.417 nan 8.190 nan 0.000 0.446 112 E N -0.070 120.156 120.200 0.042 0.000 2.130 112 E HA -0.199 4.152 4.350 0.001 0.000 0.196 112 E C 2.167 178.760 176.600 -0.012 0.000 0.998 112 E CA 1.376 57.788 56.400 0.020 0.000 0.806 112 E CB -0.259 29.441 29.700 0.000 0.000 0.738 112 E HN 0.560 nan 8.360 nan 0.000 0.459 113 I N -0.087 120.437 120.570 -0.076 0.000 2.099 113 I HA -0.284 3.887 4.170 0.001 0.000 0.239 113 I C 2.208 178.175 176.117 -0.251 0.000 1.066 113 I CA 1.292 62.460 61.300 -0.221 0.000 1.324 113 I CB -0.535 37.221 38.000 -0.406 0.000 1.037 113 I HN 0.032 nan 8.210 nan 0.000 0.401 114 F N 0.793 120.712 119.950 -0.052 0.000 2.293 114 F HA -0.117 4.411 4.527 0.001 0.000 0.300 114 F C 2.672 178.543 175.800 0.117 0.000 1.086 114 F CA 1.087 59.039 58.000 -0.079 0.000 1.375 114 F CB -0.613 38.242 39.000 -0.241 0.000 1.045 114 F HN -0.050 nan 8.300 nan 0.000 0.516 115 R N 0.053 120.690 120.500 0.228 0.000 2.096 115 R HA -0.119 4.222 4.340 0.001 0.000 0.235 115 R C 2.252 178.646 176.300 0.157 0.000 1.127 115 R CA 1.078 57.293 56.100 0.192 0.000 0.968 115 R CB -0.432 29.937 30.300 0.115 0.000 0.861 115 R HN 0.242 nan 8.270 nan 0.000 0.440 116 A N 0.029 122.910 122.820 0.101 0.000 2.172 116 A HA -0.053 4.267 4.320 0.001 0.000 0.216 116 A C 1.320 178.976 177.584 0.119 0.000 1.154 116 A CA 0.898 52.980 52.037 0.076 0.000 0.701 116 A CB 0.037 19.050 19.000 0.022 0.000 0.789 116 A HN 0.197 nan 8.150 nan 0.000 0.465 117 L N -1.483 119.871 121.223 0.217 0.000 2.769 117 L HA 0.401 4.742 4.340 0.001 0.000 0.240 117 L C 1.383 178.439 176.870 0.309 0.000 1.163 117 L CA 0.885 55.904 54.840 0.298 0.000 0.962 117 L CB 0.095 42.420 42.059 0.443 0.000 1.258 117 L HN 0.396 nan 8.230 nan 0.000 0.513 118 G N -1.686 107.257 108.800 0.238 0.000 2.136 118 G HA2 -0.330 3.631 3.960 0.001 0.000 0.242 118 G HA3 -0.330 3.631 3.960 0.001 0.000 0.242 118 G C -0.070 174.887 174.900 0.096 0.000 0.989 118 G CA -0.365 44.810 45.100 0.124 0.000 0.682 118 G HN 0.219 nan 8.290 nan 0.000 0.522 119 Y N 0.681 121.054 120.300 0.121 0.000 2.299 119 Y HA 0.560 5.110 4.550 0.001 0.000 0.326 119 Y C 1.028 176.954 175.900 0.043 0.000 1.164 119 Y CA -0.213 57.941 58.100 0.090 0.000 1.234 119 Y CB 0.925 39.481 38.460 0.160 0.000 1.219 119 Y HN 0.212 nan 8.280 nan 0.000 0.497 120 Q N 1.756 121.618 119.800 0.104 0.000 2.312 120 Q HA 0.689 5.029 4.340 0.001 0.000 0.263 120 Q C -0.892 175.094 176.000 -0.023 0.000 0.995 120 Q CA -1.086 54.732 55.803 0.025 0.000 0.853 120 Q CB 2.177 30.894 28.738 -0.035 0.000 1.300 120 Q HN 0.784 nan 8.270 nan 0.000 0.448 121 A N 2.125 124.940 122.820 -0.008 0.000 2.331 121 A HA 0.649 4.970 4.320 0.001 0.000 0.283 121 A C -0.331 177.216 177.584 -0.061 0.000 1.142 121 A CA -0.380 51.636 52.037 -0.036 0.000 0.812 121 A CB 0.438 19.437 19.000 -0.003 0.000 1.074 121 A HN 0.474 nan 8.150 nan 0.000 0.497 122 V N 0.590 120.449 119.914 -0.091 0.000 2.969 122 V HA 0.589 4.710 4.120 0.001 0.000 0.304 122 V C -0.727 175.323 176.094 -0.074 0.000 1.192 122 V CA -0.980 61.276 62.300 -0.073 0.000 0.962 122 V CB 1.386 33.158 31.823 -0.085 0.000 1.045 122 V HN 0.943 nan 8.190 nan 0.000 0.428 123 E N 1.712 121.884 120.200 -0.047 0.000 2.232 123 E HA 0.787 5.138 4.350 0.001 0.000 0.264 123 E C 0.012 176.577 176.600 -0.057 0.000 0.973 123 E CA -0.619 55.749 56.400 -0.053 0.000 0.849 123 E CB 2.561 32.241 29.700 -0.033 0.000 1.198 123 E HN 1.011 nan 8.360 nan 0.000 0.407 124 G N 0.858 109.614 108.800 -0.074 0.000 3.108 124 G HA2 0.577 4.537 3.960 0.001 0.000 0.268 124 G HA3 0.577 4.537 3.960 0.001 0.000 0.268 124 G C -2.538 172.326 174.900 -0.059 0.000 1.361 124 G CA -1.137 43.910 45.100 -0.089 0.000 1.047 124 G HN 0.359 nan 8.290 nan 0.000 0.540 125 P HA 0.339 nan 4.420 nan 0.000 0.288 125 P C 0.045 177.351 177.300 0.011 0.000 1.267 125 P CA -0.390 62.706 63.100 -0.007 0.000 0.815 125 P CB 2.405 34.109 31.700 0.006 0.000 0.989 126 E N 0.476 120.713 120.200 0.062 0.000 2.152 126 E HA 0.015 4.366 4.350 0.001 0.000 0.192 126 E C 0.165 176.817 176.600 0.086 0.000 0.983 126 E CA 0.766 57.256 56.400 0.150 0.000 0.818 126 E CB 0.087 29.934 29.700 0.245 0.000 0.758 126 E HN 0.201 nan 8.360 nan 0.000 0.467 127 V N 2.249 122.181 119.914 0.031 0.000 2.364 127 V HA 0.168 4.289 4.120 0.001 0.000 0.272 127 V C -0.108 176.012 176.094 0.043 0.000 1.036 127 V CA -0.252 62.035 62.300 -0.022 0.000 0.880 127 V CB 1.225 32.993 31.823 -0.091 0.000 0.991 127 V HN 0.062 nan 8.190 nan 0.000 0.460 128 E N 3.137 123.348 120.200 0.018 0.000 2.334 128 E HA 0.649 5.000 4.350 0.001 0.000 0.256 128 E C -0.404 176.261 176.600 0.109 0.000 0.958 128 E CA -0.447 55.988 56.400 0.059 0.000 0.821 128 E CB 2.051 31.743 29.700 -0.014 0.000 1.269 128 E HN 0.608 nan 8.360 nan 0.000 0.413 129 S N -0.001 115.818 115.700 0.198 0.000 2.525 129 S HA 0.156 4.627 4.470 0.001 0.000 0.290 129 S C 0.837 175.540 174.600 0.171 0.000 1.152 129 S CA -0.136 58.196 58.200 0.220 0.000 1.072 129 S CB 1.181 64.555 63.200 0.290 0.000 1.027 129 S HN 0.674 nan 8.310 nan 0.000 0.500 130 E N 2.626 122.970 120.200 0.241 0.000 2.273 130 E HA -0.197 4.154 4.350 0.001 0.000 0.198 130 E C 1.208 177.939 176.600 0.219 0.000 1.002 130 E CA 1.222 57.812 56.400 0.318 0.000 0.828 130 E CB -0.186 29.820 29.700 0.510 0.000 0.747 130 E HN 0.821 nan 8.360 nan 0.000 0.491 131 F N 0.269 120.206 119.950 -0.021 0.000 2.084 131 F HA -0.127 4.401 4.527 0.001 0.000 0.296 131 F C 1.533 177.158 175.800 -0.291 0.000 1.111 131 F CA 1.389 59.272 58.000 -0.195 0.000 1.224 131 F CB -0.484 38.289 39.000 -0.378 0.000 0.991 131 F HN -0.004 nan 8.300 nan 0.000 0.471 132 F N 0.481 120.185 119.950 -0.409 0.000 2.259 132 F HA -0.033 4.495 4.527 0.001 0.000 0.298 132 F C 2.342 177.850 175.800 -0.487 0.000 1.088 132 F CA 1.486 59.151 58.000 -0.558 0.000 1.358 132 F CB -1.295 37.512 39.000 -0.322 0.000 1.040 132 F HN 0.040 nan 8.300 nan 0.000 0.505 133 N N -1.241 117.297 118.700 -0.270 0.000 2.216 133 N HA -0.100 4.641 4.740 0.001 0.000 0.183 133 N C 1.232 176.271 175.510 -0.786 0.000 1.017 133 N CA 1.365 54.073 53.050 -0.569 0.000 0.861 133 N CB 0.026 38.038 38.487 -0.792 0.000 0.986 133 N HN 0.046 nan 8.380 nan 0.000 0.428 134 F N -0.365 119.487 119.950 -0.164 0.000 2.495 134 F HA 0.274 4.802 4.527 0.001 0.000 0.271 134 F C 1.889 177.603 175.800 -0.143 0.000 0.889 134 F CA -0.198 57.718 58.000 -0.140 0.000 1.129 134 F CB -0.760 38.217 39.000 -0.038 0.000 1.169 134 F HN -0.166 nan 8.300 nan 0.000 0.781 135 D N 1.160 121.615 120.400 0.090 0.000 2.154 135 D HA -0.256 4.385 4.640 0.001 0.000 0.190 135 D C 2.235 178.443 176.300 -0.155 0.000 1.003 135 D CA 1.910 55.917 54.000 0.011 0.000 0.849 135 D CB -0.908 39.974 40.800 0.137 0.000 0.942 135 D HN 0.248 nan 8.370 nan 0.000 0.446 136 A N 0.888 123.408 122.820 -0.499 0.000 1.892 136 A HA -0.117 4.203 4.320 0.001 0.000 0.218 136 A C 1.394 178.830 177.584 -0.246 0.000 1.188 136 A CA 0.888 52.620 52.037 -0.510 0.000 0.631 136 A CB -0.799 17.742 19.000 -0.765 0.000 0.822 136 A HN 0.244 nan 8.150 nan 0.000 0.447 137 L N -0.256 120.824 121.223 -0.239 0.000 2.349 137 L HA 0.175 4.516 4.340 0.001 0.000 0.275 137 L C 0.902 177.777 176.870 0.010 0.000 1.115 137 L CA -0.374 54.381 54.840 -0.141 0.000 0.820 137 L CB 0.265 42.100 42.059 -0.372 0.000 1.135 137 L HN 0.329 nan 8.230 nan 0.000 0.445 138 N N 2.626 121.357 118.700 0.052 0.000 2.921 138 N HA -0.043 4.698 4.740 0.001 0.000 0.243 138 N C -0.511 175.068 175.510 0.114 0.000 1.669 138 N CA -0.137 52.921 53.050 0.014 0.000 0.996 138 N CB -0.279 38.092 38.487 -0.193 0.000 1.409 138 N HN 0.422 nan 8.380 nan 0.000 0.554 139 I N 2.214 122.881 120.570 0.160 0.000 2.307 139 I HA 0.247 4.418 4.170 0.001 0.000 0.289 139 I C -1.828 174.384 176.117 0.159 0.000 1.021 139 I CA -2.073 59.362 61.300 0.225 0.000 1.224 139 I CB 1.335 39.541 38.000 0.343 0.000 1.376 139 I HN 0.044 nan 8.210 nan 0.000 0.470 140 P HA 0.050 nan 4.420 nan 0.000 0.272 140 P C 0.123 177.448 177.300 0.041 0.000 1.240 140 P CA -0.094 63.063 63.100 0.095 0.000 0.791 140 P CB 1.460 33.242 31.700 0.136 0.000 0.978 141 E N 1.570 121.756 120.200 -0.025 0.000 2.011 141 E HA -0.169 4.181 4.350 0.001 0.000 0.191 141 E C 1.165 177.707 176.600 -0.097 0.000 0.980 141 E CA 1.644 57.953 56.400 -0.152 0.000 0.814 141 E CB -1.073 28.422 29.700 -0.341 0.000 0.775 141 E HN 0.579 nan 8.360 nan 0.000 0.454 142 H N -0.656 118.435 119.070 0.035 0.000 2.538 142 H HA 0.200 4.757 4.556 0.001 0.000 0.286 142 H C -0.015 175.288 175.328 -0.040 0.000 1.035 142 H CA -0.276 55.765 56.048 -0.011 0.000 1.169 142 H CB 0.069 29.810 29.762 -0.036 0.000 1.417 142 H HN 0.128 nan 8.280 nan 0.000 0.567 143 H N 0.191 119.324 119.070 0.106 0.000 2.595 143 H HA 0.076 4.633 4.556 0.001 0.000 0.346 143 H C -1.381 173.994 175.328 0.078 0.000 1.181 143 H CA -2.283 53.816 56.048 0.084 0.000 1.242 143 H CB 2.058 31.866 29.762 0.078 0.000 1.652 143 H HN 0.051 nan 8.280 nan 0.000 0.548 144 P HA -0.208 nan 4.420 nan 0.000 0.219 144 P C 0.937 178.338 177.300 0.169 0.000 1.145 144 P CA 1.606 64.792 63.100 0.143 0.000 0.813 144 P CB 0.083 31.862 31.700 0.131 0.000 0.771 145 A N 0.599 123.563 122.820 0.240 0.000 1.855 145 A HA -0.175 4.146 4.320 0.001 0.000 0.215 145 A C 2.513 180.293 177.584 0.326 0.000 1.191 145 A CA 1.922 54.145 52.037 0.310 0.000 0.613 145 A CB -1.227 17.990 19.000 0.361 0.000 0.829 145 A HN 0.073 nan 8.150 nan 0.000 0.442 146 R N 0.805 121.436 120.500 0.218 0.000 2.185 146 R HA -0.183 4.157 4.340 0.001 0.000 0.247 146 R C 0.228 176.605 176.300 0.127 0.000 1.159 146 R CA 2.018 58.163 56.100 0.075 0.000 0.988 146 R CB -0.769 29.469 30.300 -0.104 0.000 0.871 146 R HN 0.520 nan 8.270 nan 0.000 0.458 147 D N -0.595 119.877 120.400 0.121 0.000 2.338 147 D HA -0.028 4.613 4.640 0.001 0.000 0.239 147 D C 0.777 177.104 176.300 0.046 0.000 1.095 147 D CA 0.695 54.742 54.000 0.077 0.000 0.888 147 D CB 0.092 40.920 40.800 0.048 0.000 0.899 147 D HN 0.437 nan 8.370 nan 0.000 0.525 148 M N -1.402 118.232 119.600 0.057 0.000 2.414 148 M HA 0.161 4.642 4.480 0.001 0.000 0.251 148 M C -0.009 176.077 176.300 -0.357 0.000 1.116 148 M CA 0.141 55.303 55.300 -0.230 0.000 1.056 148 M CB 0.871 33.152 32.600 -0.531 0.000 1.388 148 M HN -0.032 nan 8.290 nan 0.000 0.487 149 W N 2.330 123.681 121.300 0.085 0.000 2.424 149 W HA 0.310 4.970 4.660 0.001 0.000 0.318 149 W C -1.326 175.230 176.519 0.061 0.000 1.016 149 W CA -1.140 56.261 57.345 0.093 0.000 1.268 149 W CB 0.959 30.510 29.460 0.151 0.000 1.297 149 W HN 0.055 nan 8.180 nan 0.000 0.428 150 D N 2.034 122.552 120.400 0.197 0.000 2.402 150 D HA 0.101 4.742 4.640 0.001 0.000 0.235 150 D C 0.900 177.220 176.300 0.033 0.000 1.226 150 D CA 0.443 54.502 54.000 0.098 0.000 0.918 150 D CB 0.870 41.734 40.800 0.107 0.000 1.043 150 D HN 0.046 nan 8.370 nan 0.000 0.506 151 T N -0.444 114.083 114.554 -0.045 0.000 2.913 151 T HA 0.420 4.771 4.350 0.001 0.000 0.287 151 T C -0.229 174.201 174.700 -0.450 0.000 1.008 151 T CA -0.775 61.191 62.100 -0.224 0.000 1.067 151 T CB 0.539 69.188 68.868 -0.364 0.000 0.996 151 T HN 0.055 nan 8.240 nan 0.000 0.513 152 F N 2.263 122.056 119.950 -0.262 0.000 2.391 152 F HA 0.475 5.003 4.527 0.002 0.000 0.359 152 F C -0.134 175.459 175.800 -0.345 0.000 1.122 152 F CA -0.962 56.937 58.000 -0.169 0.000 1.120 152 F CB 0.599 39.561 39.000 -0.063 0.000 1.142 152 F HN 0.603 nan 8.300 nan 0.000 0.483 153 W N 4.950 126.348 121.300 0.164 0.000 2.381 153 W HA 0.568 5.229 4.660 0.001 0.000 0.329 153 W C -0.797 175.757 176.519 0.058 0.000 1.157 153 W CA -0.692 56.707 57.345 0.090 0.000 1.240 153 W CB 0.729 30.214 29.460 0.042 0.000 1.199 153 W HN 0.092 nan 8.180 nan 0.000 0.579 154 L N 1.788 123.173 121.223 0.270 0.000 2.298 154 L HA 0.729 5.070 4.340 0.001 0.000 0.268 154 L C 0.351 177.275 176.870 0.090 0.000 1.010 154 L CA -0.963 53.934 54.840 0.096 0.000 0.812 154 L CB 1.404 43.436 42.059 -0.045 0.000 1.331 154 L HN 0.517 nan 8.230 nan 0.000 0.450 155 T N -2.061 112.507 114.554 0.022 0.000 2.889 155 T HA 0.859 5.209 4.350 0.001 0.000 0.315 155 T C -0.443 174.254 174.700 -0.005 0.000 1.291 155 T CA -0.533 61.580 62.100 0.020 0.000 1.028 155 T CB 1.975 70.861 68.868 0.030 0.000 1.235 155 T HN 1.173 nan 8.240 nan 0.000 0.491 156 G N 0.460 109.269 108.800 0.015 0.000 2.312 156 G HA2 0.406 4.367 3.960 0.001 0.000 0.347 156 G HA3 0.406 4.367 3.960 0.001 0.000 0.347 156 G C -1.641 173.296 174.900 0.063 0.000 1.564 156 G CA -0.865 44.251 45.100 0.026 0.000 0.981 156 G HN 0.877 nan 8.290 nan 0.000 0.678 157 E N -0.884 119.359 120.200 0.072 0.000 2.264 157 E HA 0.703 5.054 4.350 0.001 0.000 0.260 157 E C 1.145 177.811 176.600 0.110 0.000 0.961 157 E CA 0.670 57.123 56.400 0.088 0.000 0.834 157 E CB 1.452 31.186 29.700 0.057 0.000 1.230 157 E HN 2.140 nan 8.360 nan 0.000 0.412 158 G N 0.823 109.682 108.800 0.097 0.000 2.189 158 G HA2 -0.305 3.656 3.960 0.001 0.000 0.267 158 G HA3 -0.305 3.656 3.960 0.001 0.000 0.267 158 G C -0.078 174.876 174.900 0.090 0.000 0.975 158 G CA 0.488 45.632 45.100 0.073 0.000 0.644 158 G HN 0.367 nan 8.290 nan 0.000 0.537 159 F N 1.841 121.800 119.950 0.014 0.000 2.420 159 F HA 0.698 5.226 4.527 0.001 0.000 0.352 159 F C 0.783 176.595 175.800 0.020 0.000 1.108 159 F CA -0.958 57.050 58.000 0.014 0.000 1.162 159 F CB 0.661 39.670 39.000 0.015 0.000 1.118 159 F HN 0.030 nan 8.300 nan 0.000 0.510 160 R N 6.231 126.374 120.500 -0.595 0.000 2.265 160 R HA 0.443 4.784 4.340 0.001 0.000 0.328 160 R C -1.460 174.584 176.300 -0.427 0.000 0.969 160 R CA -0.977 54.917 56.100 -0.342 0.000 0.832 160 R CB 1.262 31.419 30.300 -0.238 0.000 1.139 160 R HN 0.611 nan 8.270 nan 0.000 0.457 161 L N 2.454 123.642 121.223 -0.057 0.000 2.289 161 L HA 0.357 4.698 4.340 0.001 0.000 0.285 161 L C -0.400 176.506 176.870 0.059 0.000 1.049 161 L CA -0.145 54.748 54.840 0.087 0.000 0.804 161 L CB 1.486 43.713 42.059 0.281 0.000 1.195 161 L HN 0.519 nan 8.230 nan 0.000 0.428 162 E N 2.498 122.719 120.200 0.035 0.000 2.216 162 E HA 0.581 4.932 4.350 0.001 0.000 0.279 162 E C -0.055 176.588 176.600 0.073 0.000 0.997 162 E CA -0.357 56.065 56.400 0.036 0.000 0.817 162 E CB 1.135 30.830 29.700 -0.009 0.000 1.096 162 E HN 0.880 nan 8.360 nan 0.000 0.393 163 G N 3.171 112.046 108.800 0.124 0.000 2.557 163 G HA2 0.166 4.127 3.960 0.001 0.000 0.292 163 G HA3 0.166 4.127 3.960 0.001 0.000 0.292 163 G C -1.592 173.347 174.900 0.065 0.000 1.237 163 G CA -1.024 44.190 45.100 0.190 0.000 0.978 163 G HN 0.502 nan 8.290 nan 0.000 0.498 164 P HA -0.082 nan 4.420 nan 0.000 0.218 164 P C 0.965 178.258 177.300 -0.012 0.000 1.146 164 P CA 1.120 64.205 63.100 -0.025 0.000 0.813 164 P CB 0.165 31.868 31.700 0.005 0.000 0.778 165 L N -1.961 119.285 121.223 0.039 0.000 3.017 165 L HA 0.424 4.764 4.340 0.001 0.000 0.255 165 L C 1.373 178.243 176.870 -0.001 0.000 1.247 165 L CA 0.187 55.025 54.840 -0.004 0.000 1.038 165 L CB -0.493 41.564 42.059 -0.004 0.000 1.380 165 L HN 0.055 nan 8.230 nan 0.000 0.548 166 G N 0.210 109.013 108.800 0.006 0.000 2.189 166 G HA2 -0.292 3.669 3.960 0.001 0.000 0.267 166 G HA3 -0.292 3.669 3.960 0.001 0.000 0.267 166 G C 0.438 175.347 174.900 0.014 0.000 0.975 166 G CA 0.669 45.769 45.100 0.000 0.000 0.644 166 G HN 0.544 nan 8.290 nan 0.000 0.537 167 E N 0.934 121.157 120.200 0.038 0.000 2.391 167 E HA 0.486 4.837 4.350 0.001 0.000 0.255 167 E C -0.262 176.378 176.600 0.066 0.000 1.187 167 E CA -0.238 56.188 56.400 0.042 0.000 0.941 167 E CB 0.819 30.548 29.700 0.048 0.000 1.010 167 E HN 0.228 nan 8.360 nan 0.000 0.458 168 E N 0.046 120.279 120.200 0.055 0.000 2.216 168 E HA 0.344 4.694 4.350 0.001 0.000 0.279 168 E C -0.985 175.677 176.600 0.103 0.000 0.997 168 E CA -0.638 55.801 56.400 0.065 0.000 0.817 168 E CB 1.672 31.392 29.700 0.034 0.000 1.096 168 E HN 0.380 nan 8.360 nan 0.000 0.393 169 V N 3.007 123.008 119.914 0.144 0.000 3.019 169 V HA 0.566 4.686 4.120 0.001 0.000 0.317 169 V C -1.117 175.046 176.094 0.115 0.000 1.094 169 V CA -0.435 61.961 62.300 0.160 0.000 1.000 169 V CB 1.872 33.870 31.823 0.293 0.000 1.060 169 V HN 0.684 nan 8.190 nan 0.000 0.443 170 E N 2.081 122.316 120.200 0.058 0.000 2.320 170 E HA 0.826 5.177 4.350 0.001 0.000 0.264 170 E C -0.209 176.421 176.600 0.050 0.000 0.923 170 E CA -0.235 56.195 56.400 0.050 0.000 0.796 170 E CB 1.929 31.636 29.700 0.011 0.000 1.262 170 E HN 1.438 nan 8.360 nan 0.000 0.428 171 G N 0.573 109.420 108.800 0.078 0.000 2.317 171 G HA2 -0.016 3.945 3.960 0.001 0.000 0.445 171 G HA3 -0.016 3.945 3.960 0.001 0.000 0.445 171 G C -1.047 173.944 174.900 0.151 0.000 1.486 171 G CA -1.113 44.053 45.100 0.111 0.000 0.991 171 G HN 0.290 nan 8.290 nan 0.000 0.660 172 R N 0.070 120.677 120.500 0.177 0.000 2.585 172 R HA 0.213 4.554 4.340 0.001 0.000 0.275 172 R C 0.715 177.207 176.300 0.319 0.000 1.018 172 R CA -0.001 56.233 56.100 0.222 0.000 1.072 172 R CB 0.351 30.766 30.300 0.192 0.000 0.953 172 R HN 0.436 nan 8.270 nan 0.000 0.419 173 L N 5.265 126.640 121.223 0.254 0.000 2.418 173 L HA 0.475 4.816 4.340 0.001 0.000 0.265 173 L C 0.497 177.498 176.870 0.219 0.000 1.143 173 L CA -0.087 54.861 54.840 0.181 0.000 0.809 173 L CB 0.627 42.718 42.059 0.053 0.000 1.124 173 L HN 0.584 nan 8.230 nan 0.000 0.456 174 L N 0.464 121.716 121.223 0.047 0.000 2.963 174 L HA 0.543 4.884 4.340 0.001 0.000 0.273 174 L C -1.823 174.973 176.870 -0.123 0.000 1.078 174 L CA -1.018 53.767 54.840 -0.091 0.000 0.970 174 L CB 2.209 44.062 42.059 -0.342 0.000 1.564 174 L HN 0.369 nan 8.230 nan 0.000 0.381 175 L N 2.019 123.168 121.223 -0.125 0.000 2.282 175 L HA 0.514 4.855 4.340 0.001 0.000 0.288 175 L C 0.097 176.992 176.870 0.043 0.000 1.033 175 L CA -0.747 54.052 54.840 -0.069 0.000 0.807 175 L CB 1.571 43.522 42.059 -0.180 0.000 1.209 175 L HN 0.664 nan 8.230 nan 0.000 0.423 176 R N 0.923 121.459 120.500 0.059 0.000 2.481 176 R HA -0.083 4.257 4.340 0.001 0.000 0.291 176 R C 0.403 176.677 176.300 -0.044 0.000 0.934 176 R CA 0.216 56.288 56.100 -0.046 0.000 1.116 176 R CB 0.026 30.297 30.300 -0.049 0.000 0.895 176 R HN 0.530 nan 8.270 nan 0.000 0.410 177 T N 2.316 116.744 114.554 -0.210 0.000 3.081 177 T HA 0.038 4.389 4.350 0.001 0.000 0.255 177 T C -0.211 174.389 174.700 -0.166 0.000 1.113 177 T CA 0.842 62.814 62.100 -0.212 0.000 1.082 177 T CB -0.302 68.320 68.868 -0.410 0.000 0.939 177 T HN 0.913 nan 8.240 nan 0.000 0.506 178 H N -3.744 115.171 119.070 -0.258 0.000 2.904 178 H HA 0.267 4.824 4.556 0.001 0.000 0.290 178 H C 0.382 175.554 175.328 -0.260 0.000 1.437 178 H CA -0.327 55.607 56.048 -0.190 0.000 1.147 178 H CB 0.431 30.137 29.762 -0.094 0.000 1.824 178 H HN -0.062 nan 8.280 nan 0.000 0.505 179 T N -1.878 112.579 114.554 -0.161 0.000 3.100 179 T HA 0.020 4.370 4.350 0.001 0.000 0.253 179 T C 1.415 175.857 174.700 -0.431 0.000 1.118 179 T CA 0.597 62.541 62.100 -0.261 0.000 1.058 179 T CB -0.252 68.500 68.868 -0.193 0.000 0.953 179 T HN 0.441 nan 8.240 nan 0.000 0.515 180 S N 3.165 118.408 115.700 -0.762 0.000 2.392 180 S HA -0.075 4.396 4.470 0.001 0.000 0.232 180 S C -0.339 173.865 174.600 -0.661 0.000 1.041 180 S CA 1.509 59.189 58.200 -0.866 0.000 1.026 180 S CB -1.332 60.979 63.200 -1.481 0.000 0.845 180 S HN 0.546 nan 8.310 nan 0.000 0.465 181 P HA -0.168 nan 4.420 nan 0.000 0.217 181 P C 1.410 178.505 177.300 -0.342 0.000 1.151 181 P CA 1.115 63.980 63.100 -0.392 0.000 0.849 181 P CB -0.138 31.388 31.700 -0.290 0.000 0.787 182 M N -0.019 119.390 119.600 -0.318 0.000 2.195 182 M HA -0.201 4.279 4.480 0.001 0.000 0.260 182 M C 2.246 178.429 176.300 -0.195 0.000 1.066 182 M CA 1.609 56.760 55.300 -0.249 0.000 1.089 182 M CB -1.670 30.800 32.600 -0.215 0.000 1.377 182 M HN -0.084 nan 8.290 nan 0.000 0.411 183 Q N -1.207 118.451 119.800 -0.237 0.000 2.062 183 Q HA -0.208 4.133 4.340 0.001 0.000 0.209 183 Q C 1.891 177.827 176.000 -0.107 0.000 0.996 183 Q CA 2.536 58.234 55.803 -0.174 0.000 0.859 183 Q CB -0.212 28.372 28.738 -0.257 0.000 0.920 183 Q HN 0.447 nan 8.270 nan 0.000 0.415 184 V N 0.416 120.232 119.914 -0.164 0.000 2.229 184 V HA -0.292 3.829 4.120 0.001 0.000 0.243 184 V C 2.132 178.177 176.094 -0.081 0.000 1.042 184 V CA 2.129 64.366 62.300 -0.105 0.000 1.000 184 V CB -0.672 31.110 31.823 -0.068 0.000 0.637 184 V HN 0.365 nan 8.190 nan 0.000 0.446 185 R N -0.912 119.450 120.500 -0.230 0.000 2.140 185 R HA -0.291 4.050 4.340 0.001 0.000 0.250 185 R C 2.287 178.538 176.300 -0.083 0.000 1.150 185 R CA 2.542 58.483 56.100 -0.265 0.000 0.966 185 R CB -0.808 29.238 30.300 -0.423 0.000 0.869 185 R HN 0.614 nan 8.270 nan 0.000 0.445 186 Y N 0.910 121.135 120.300 -0.125 0.000 2.163 186 Y HA -0.156 4.394 4.550 0.001 0.000 0.288 186 Y C 2.409 178.323 175.900 0.022 0.000 1.136 186 Y CA 1.667 59.736 58.100 -0.052 0.000 1.147 186 Y CB -0.096 38.242 38.460 -0.203 0.000 0.987 186 Y HN -0.054 nan 8.280 nan 0.000 0.509 187 M N -1.482 118.164 119.600 0.078 0.000 2.117 187 M HA -0.238 4.242 4.480 0.001 0.000 0.262 187 M C 2.033 178.418 176.300 0.141 0.000 1.065 187 M CA 1.481 56.834 55.300 0.088 0.000 1.114 187 M CB -0.412 32.071 32.600 -0.196 0.000 1.361 187 M HN 0.150 nan 8.290 nan 0.000 0.408 188 V N 0.237 120.203 119.914 0.087 0.000 2.332 188 V HA -0.263 3.858 4.120 0.001 0.000 0.248 188 V C 2.366 178.492 176.094 0.052 0.000 1.055 188 V CA 2.079 64.477 62.300 0.164 0.000 1.038 188 V CB -0.960 31.016 31.823 0.254 0.000 0.651 188 V HN 0.550 nan 8.190 nan 0.000 0.450 189 A N -2.185 120.565 122.820 -0.118 0.000 2.208 189 A HA 0.101 4.422 4.320 0.001 0.000 0.209 189 A C 0.828 177.948 177.584 -0.773 0.000 1.161 189 A CA 0.631 52.425 52.037 -0.405 0.000 0.782 189 A CB -0.360 18.339 19.000 -0.502 0.000 0.816 189 A HN 0.721 nan 8.150 nan 0.000 0.477 190 H N -2.790 116.121 119.070 -0.264 0.000 2.960 190 H HA 0.597 5.153 4.556 0.001 0.000 0.303 190 H C -0.804 174.509 175.328 -0.024 0.000 1.412 190 H CA -0.374 55.509 56.048 -0.274 0.000 1.227 190 H CB 1.361 30.694 29.762 -0.715 0.000 1.912 190 H HN 0.017 nan 8.280 nan 0.000 0.583 191 T N 2.707 117.351 114.554 0.150 0.000 2.841 191 T HA 0.352 4.702 4.350 0.001 0.000 0.283 191 T C -2.622 172.228 174.700 0.250 0.000 1.000 191 T CA -1.482 60.673 62.100 0.092 0.000 0.977 191 T CB 1.652 70.527 68.868 0.011 0.000 0.979 191 T HN 0.327 nan 8.240 nan 0.000 0.446 192 P HA 0.395 nan 4.420 nan 0.000 0.274 192 P C -2.597 174.736 177.300 0.055 0.000 1.246 192 P CA -1.423 61.793 63.100 0.194 0.000 0.795 192 P CB -0.442 31.235 31.700 -0.039 0.000 1.006 193 P HA 0.458 nan 4.420 nan 0.000 0.284 193 P C -1.018 176.326 177.300 0.074 0.000 1.258 193 P CA -0.145 62.919 63.100 -0.060 0.000 0.824 193 P CB 0.574 32.210 31.700 -0.107 0.000 1.038 194 F N -1.964 117.956 119.950 -0.051 0.000 2.773 194 F HA 0.669 5.197 4.527 0.001 0.000 0.314 194 F C -1.347 174.319 175.800 -0.224 0.000 1.160 194 F CA -1.277 56.670 58.000 -0.088 0.000 0.920 194 F CB 1.413 40.430 39.000 0.027 0.000 1.323 194 F HN 0.109 nan 8.300 nan 0.000 0.457 195 R N 2.252 122.758 120.500 0.010 0.000 2.502 195 R HA 0.763 5.104 4.340 0.001 0.000 0.298 195 R C -1.354 174.848 176.300 -0.164 0.000 1.018 195 R CA -0.657 55.245 56.100 -0.329 0.000 0.899 195 R CB 2.336 32.167 30.300 -0.782 0.000 1.181 195 R HN 0.853 nan 8.270 nan 0.000 0.444 196 I N -1.426 119.088 120.570 -0.093 0.000 3.108 196 I HA 0.797 4.967 4.170 0.001 0.000 0.312 196 I C -0.944 175.143 176.117 -0.048 0.000 1.095 196 I CA -1.347 59.852 61.300 -0.168 0.000 1.000 196 I CB 2.313 39.970 38.000 -0.570 0.000 1.229 196 I HN 0.214 nan 8.210 nan 0.000 0.454 197 V N 2.973 122.812 119.914 -0.125 0.000 2.808 197 V HA 0.577 4.697 4.120 0.001 0.000 0.308 197 V C -1.203 174.776 176.094 -0.191 0.000 1.099 197 V CA -0.410 61.773 62.300 -0.195 0.000 0.920 197 V CB 2.409 34.135 31.823 -0.161 0.000 1.014 197 V HN 0.585 nan 8.190 nan 0.000 0.425 198 V N 8.333 128.120 119.914 -0.212 0.000 2.357 198 V HA 0.462 4.583 4.120 0.001 0.000 0.281 198 V C -2.354 173.669 176.094 -0.118 0.000 1.015 198 V CA -1.361 60.841 62.300 -0.164 0.000 0.827 198 V CB 1.606 33.314 31.823 -0.192 0.000 1.018 198 V HN 0.770 nan 8.190 nan 0.000 0.432 199 P HA 0.628 nan 4.420 nan 0.000 0.276 199 P C 0.054 177.329 177.300 -0.041 0.000 1.252 199 P CA 0.049 63.126 63.100 -0.038 0.000 0.802 199 P CB 1.861 33.549 31.700 -0.019 0.000 1.035 200 G N -0.194 108.599 108.800 -0.011 0.000 2.378 200 G HA2 0.283 4.244 3.960 0.001 0.000 0.302 200 G HA3 0.283 4.244 3.960 0.001 0.000 0.302 200 G C -1.533 173.285 174.900 -0.137 0.000 1.669 200 G CA -0.954 44.119 45.100 -0.046 0.000 0.920 200 G HN 0.658 nan 8.290 nan 0.000 0.697 201 R N 0.352 120.696 120.500 -0.261 0.000 2.347 201 R HA 0.626 4.966 4.340 0.001 0.000 0.304 201 R C 0.452 176.198 176.300 -0.924 0.000 1.072 201 R CA -0.216 55.431 56.100 -0.756 0.000 0.980 201 R CB 0.874 30.773 30.300 -0.670 0.000 0.986 201 R HN 1.053 nan 8.270 nan 0.000 0.448 202 V N 1.549 120.767 119.914 -1.159 0.000 3.019 202 V HA 0.751 4.872 4.120 0.001 0.000 0.317 202 V C -1.006 174.162 176.094 -1.543 0.000 1.094 202 V CA -1.083 60.504 62.300 -1.188 0.000 1.000 202 V CB 1.631 33.004 31.823 -0.751 0.000 1.060 202 V HN 0.648 nan 8.190 nan 0.000 0.443 203 F N 0.425 120.192 119.950 -0.306 0.000 2.547 203 F HA 0.856 5.384 4.527 0.001 0.000 0.316 203 F C 0.118 176.021 175.800 0.172 0.000 1.121 203 F CA -0.683 57.269 58.000 -0.080 0.000 0.911 203 F CB 2.204 41.164 39.000 -0.066 0.000 1.179 203 F HN 0.455 nan 8.300 nan 0.000 0.443 204 R N 1.732 122.544 120.500 0.520 0.000 2.574 204 R HA 0.411 4.751 4.340 0.001 0.000 0.288 204 R C -1.649 174.870 176.300 0.364 0.000 1.004 204 R CA -0.937 55.420 56.100 0.429 0.000 0.895 204 R CB 1.864 32.429 30.300 0.441 0.000 1.191 204 R HN 0.647 nan 8.270 nan 0.000 0.444 205 F N 3.320 123.111 119.950 -0.267 0.000 2.490 205 F HA 0.199 4.727 4.527 0.001 0.000 0.357 205 F C -0.090 175.656 175.800 -0.090 0.000 1.166 205 F CA 0.802 58.494 58.000 -0.514 0.000 1.116 205 F CB 0.226 38.710 39.000 -0.861 0.000 1.171 205 F HN 0.480 nan 8.300 nan 0.000 0.576 206 E N 2.714 122.776 120.200 -0.230 0.000 2.412 206 E HA 0.213 4.564 4.350 0.001 0.000 0.279 206 E C -1.621 174.897 176.600 -0.136 0.000 0.984 206 E CA -1.034 55.312 56.400 -0.091 0.000 0.788 206 E CB 1.421 31.144 29.700 0.039 0.000 1.277 206 E HN 0.304 nan 8.360 nan 0.000 0.455 207 Q N 1.085 120.852 119.800 -0.054 0.000 2.314 207 Q HA 0.264 4.605 4.340 0.001 0.000 0.257 207 Q C -1.128 174.879 176.000 0.012 0.000 0.975 207 Q CA 0.114 55.893 55.803 -0.039 0.000 0.933 207 Q CB 1.189 29.919 28.738 -0.014 0.000 1.195 207 Q HN 0.410 nan 8.270 nan 0.000 0.426 208 T N 4.047 118.604 114.554 0.005 0.000 2.754 208 T HA 0.199 4.550 4.350 0.001 0.000 0.282 208 T C -0.066 174.634 174.700 0.001 0.000 0.923 208 T CA -0.174 61.944 62.100 0.029 0.000 1.164 208 T CB -0.232 68.654 68.868 0.029 0.000 0.873 208 T HN 0.594 nan 8.240 nan 0.000 0.537 209 D N 2.038 122.435 120.400 -0.006 0.000 2.689 209 D HA 0.609 5.250 4.640 0.001 0.000 0.255 209 D C 1.357 177.608 176.300 -0.082 0.000 1.113 209 D CA -0.664 53.293 54.000 -0.072 0.000 1.115 209 D CB 0.337 41.055 40.800 -0.137 0.000 1.334 209 D HN 0.205 nan 8.370 nan 0.000 0.621 210 A N -1.195 121.554 122.820 -0.119 0.000 2.131 210 A HA 0.040 4.360 4.320 0.001 0.000 0.220 210 A C 1.572 179.120 177.584 -0.060 0.000 1.158 210 A CA 2.288 54.266 52.037 -0.099 0.000 0.665 210 A CB -1.020 17.922 19.000 -0.097 0.000 0.795 210 A HN 0.765 nan 8.150 nan 0.000 0.460 211 T N -5.158 109.337 114.554 -0.100 0.000 3.262 211 T HA 0.336 4.686 4.350 0.001 0.000 0.300 211 T C -0.336 174.569 174.700 0.342 0.000 0.959 211 T CA -0.335 61.784 62.100 0.031 0.000 0.936 211 T CB -0.026 68.833 68.868 -0.016 0.000 1.169 211 T HN 0.293 nan 8.240 nan 0.000 0.532 212 H N 0.660 119.708 119.070 -0.037 0.000 2.782 212 H HA 0.766 5.322 4.556 0.001 0.000 0.347 212 H C -0.668 174.641 175.328 -0.031 0.000 1.038 212 H CA -0.876 55.129 56.048 -0.071 0.000 1.255 212 H CB 1.609 31.335 29.762 -0.060 0.000 1.623 212 H HN 0.201 nan 8.280 nan 0.000 0.525 213 E N 0.462 120.695 120.200 0.055 0.000 2.378 213 E HA 0.644 4.995 4.350 0.001 0.000 0.265 213 E C 0.020 176.756 176.600 0.228 0.000 0.932 213 E CA -0.908 55.586 56.400 0.157 0.000 0.795 213 E CB 2.773 32.641 29.700 0.279 0.000 1.296 213 E HN 0.615 nan 8.360 nan 0.000 0.438 214 A N 0.547 123.542 122.820 0.291 0.000 2.085 214 A HA 0.203 4.524 4.320 0.001 0.000 0.208 214 A C 0.354 178.196 177.584 0.430 0.000 1.191 214 A CA 0.296 52.554 52.037 0.368 0.000 0.799 214 A CB 0.621 19.777 19.000 0.260 0.000 0.877 214 A HN 0.174 nan 8.150 nan 0.000 0.473 215 V N 1.550 121.667 119.914 0.339 0.000 2.409 215 V HA 0.645 4.765 4.120 0.001 0.000 0.291 215 V C -0.660 175.720 176.094 0.477 0.000 1.020 215 V CA -0.509 61.879 62.300 0.146 0.000 0.848 215 V CB 0.438 32.139 31.823 -0.203 0.000 0.990 215 V HN 0.500 nan 8.190 nan 0.000 0.430 216 F N 1.970 121.893 119.950 -0.046 0.000 2.985 216 F HA 0.797 5.325 4.527 0.001 0.000 0.322 216 F C -1.078 174.541 175.800 -0.301 0.000 1.187 216 F CA -1.331 56.686 58.000 0.029 0.000 0.910 216 F CB 1.299 40.355 39.000 0.093 0.000 1.411 216 F HN 0.392 nan 8.300 nan 0.000 0.492 217 H N -0.450 118.683 119.070 0.105 0.000 2.679 217 H HA 0.743 5.300 4.556 0.001 0.000 0.367 217 H C -1.100 174.257 175.328 0.048 0.000 1.162 217 H CA -0.730 55.284 56.048 -0.057 0.000 1.181 217 H CB 1.923 31.634 29.762 -0.086 0.000 1.693 217 H HN 0.590 nan 8.280 nan 0.000 0.538 218 Q N 0.674 120.526 119.800 0.087 0.000 2.528 218 Q HA 0.524 4.864 4.340 0.001 0.000 0.289 218 Q C -1.498 174.533 176.000 0.051 0.000 1.091 218 Q CA -1.318 54.544 55.803 0.099 0.000 0.797 218 Q CB 3.310 32.090 28.738 0.070 0.000 1.466 218 Q HN 0.406 nan 8.270 nan 0.000 0.436 219 L N 1.313 122.575 121.223 0.065 0.000 2.415 219 L HA 0.442 4.783 4.340 0.001 0.000 0.268 219 L C -1.192 175.673 176.870 -0.008 0.000 0.984 219 L CA -0.169 54.685 54.840 0.023 0.000 0.853 219 L CB 1.725 43.825 42.059 0.067 0.000 1.215 219 L HN 0.534 nan 8.230 nan 0.000 0.419 220 E N 2.494 122.612 120.200 -0.137 0.000 2.277 220 E HA 0.759 5.110 4.350 0.001 0.000 0.274 220 E C -0.448 175.839 176.600 -0.521 0.000 1.022 220 E CA -0.248 55.990 56.400 -0.270 0.000 0.853 220 E CB 1.588 31.128 29.700 -0.267 0.000 1.086 220 E HN 0.775 nan 8.360 nan 0.000 0.397 221 G N 2.289 110.509 108.800 -0.967 0.000 2.662 221 G HA2 0.569 4.530 3.960 0.001 0.000 0.302 221 G HA3 0.569 4.530 3.960 0.001 0.000 0.302 221 G C -1.939 172.504 174.900 -0.761 0.000 1.389 221 G CA -0.550 43.793 45.100 -1.261 0.000 0.998 221 G HN 0.445 nan 8.290 nan 0.000 0.502 222 L N 2.024 123.025 121.223 -0.370 0.000 2.455 222 L HA 0.801 5.142 4.340 0.001 0.000 0.264 222 L C -1.376 175.313 176.870 -0.301 0.000 0.968 222 L CA -0.710 53.971 54.840 -0.264 0.000 0.827 222 L CB 2.501 44.478 42.059 -0.136 0.000 1.317 222 L HN 0.392 nan 8.230 nan 0.000 0.407 223 V N 5.563 125.116 119.914 -0.603 0.000 2.462 223 V HA 0.547 4.667 4.120 0.001 0.000 0.288 223 V C -0.688 174.953 176.094 -0.754 0.000 1.020 223 V CA -0.550 61.279 62.300 -0.784 0.000 0.857 223 V CB 1.712 32.905 31.823 -1.050 0.000 1.013 223 V HN 0.543 nan 8.190 nan 0.000 0.431 224 V N 3.350 122.734 119.914 -0.882 0.000 2.581 224 V HA 1.041 5.162 4.120 0.001 0.000 0.303 224 V C 0.530 176.341 176.094 -0.472 0.000 1.041 224 V CA 0.158 62.118 62.300 -0.567 0.000 0.907 224 V CB 1.815 33.393 31.823 -0.409 0.000 0.994 224 V HN 1.090 nan 8.190 nan 0.000 0.442 225 G N 2.668 111.324 108.800 -0.241 0.000 2.361 225 G HA2 0.337 4.297 3.960 0.001 0.000 0.299 225 G HA3 0.337 4.297 3.960 0.001 0.000 0.299 225 G C -1.161 173.668 174.900 -0.117 0.000 1.544 225 G CA -0.725 44.263 45.100 -0.187 0.000 0.860 225 G HN 0.797 nan 8.290 nan 0.000 0.610 226 E N -0.008 120.133 120.200 -0.099 0.000 2.366 226 E HA 0.431 4.782 4.350 0.001 0.000 0.266 226 E C 1.293 177.871 176.600 -0.036 0.000 1.015 226 E CA 1.050 57.412 56.400 -0.064 0.000 0.906 226 E CB 0.339 30.002 29.700 -0.062 0.000 0.979 226 E HN 2.083 nan 8.360 nan 0.000 0.443 227 G N 4.708 113.510 108.800 0.003 0.000 2.254 227 G HA2 -0.231 3.730 3.960 0.001 0.000 0.225 227 G HA3 -0.231 3.730 3.960 0.001 0.000 0.225 227 G C 0.382 175.346 174.900 0.108 0.000 1.003 227 G CA -0.012 45.115 45.100 0.045 0.000 0.622 227 G HN 0.570 nan 8.290 nan 0.000 0.507 228 I N 2.208 122.816 120.570 0.064 0.000 2.948 228 I HA 0.371 4.542 4.170 0.001 0.000 0.303 228 I C 1.019 177.337 176.117 0.334 0.000 1.224 228 I CA 1.293 62.699 61.300 0.177 0.000 1.442 228 I CB 0.165 38.214 38.000 0.081 0.000 1.328 228 I HN 0.723 nan 8.210 nan 0.000 0.578 229 A N 6.533 129.694 122.820 0.569 0.000 2.524 229 A HA 0.613 4.934 4.320 0.001 0.000 0.289 229 A C 0.640 178.335 177.584 0.184 0.000 1.248 229 A CA -0.637 51.553 52.037 0.255 0.000 0.712 229 A CB 1.406 20.449 19.000 0.072 0.000 1.312 229 A HN 0.680 nan 8.150 nan 0.000 0.441 230 M N -0.346 119.262 119.600 0.014 0.000 2.254 230 M HA -0.068 4.413 4.480 0.001 0.000 0.265 230 M C 2.193 178.346 176.300 -0.244 0.000 1.066 230 M CA 1.605 56.846 55.300 -0.098 0.000 1.123 230 M CB -0.363 32.174 32.600 -0.105 0.000 1.388 230 M HN 0.917 nan 8.290 nan 0.000 0.425 231 A N -0.096 122.559 122.820 -0.274 0.000 1.986 231 A HA -0.230 4.091 4.320 0.001 0.000 0.220 231 A C 1.703 179.094 177.584 -0.323 0.000 1.171 231 A CA 1.662 53.499 52.037 -0.333 0.000 0.640 231 A CB -1.071 17.716 19.000 -0.354 0.000 0.811 231 A HN 0.501 nan 8.150 nan 0.000 0.451 232 H N -1.061 117.960 119.070 -0.082 0.000 2.357 232 H HA -0.103 4.454 4.556 0.001 0.000 0.301 232 H C 2.109 177.273 175.328 -0.273 0.000 1.082 232 H CA 1.744 57.790 56.048 -0.005 0.000 1.342 232 H CB -0.609 29.318 29.762 0.275 0.000 1.389 232 H HN 0.496 nan 8.280 nan 0.000 0.511 233 L N 1.458 122.293 121.223 -0.646 0.000 1.994 233 L HA -0.113 4.228 4.340 0.001 0.000 0.208 233 L C 2.199 178.784 176.870 -0.476 0.000 1.071 233 L CA 1.775 55.931 54.840 -1.140 0.000 0.745 233 L CB -0.558 40.907 42.059 -0.989 0.000 0.892 233 L HN -0.071 nan 8.230 nan 0.000 0.431 234 K N -0.420 119.682 120.400 -0.496 0.000 2.044 234 K HA -0.174 4.147 4.320 0.001 0.000 0.210 234 K C 1.967 178.515 176.600 -0.088 0.000 1.049 234 K CA 1.592 57.589 56.287 -0.483 0.000 0.927 234 K CB -0.823 31.351 32.500 -0.544 0.000 0.713 234 K HN 0.619 nan 8.250 nan 0.000 0.443 235 G N 0.627 109.382 108.800 -0.075 0.000 2.418 235 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 235 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 235 G C 1.557 176.548 174.900 0.151 0.000 1.158 235 G CA 1.009 46.137 45.100 0.047 0.000 0.771 235 G HN 0.395 nan 8.290 nan 0.000 0.545 236 A N 1.228 124.118 122.820 0.117 0.000 1.849 236 A HA -0.089 4.232 4.320 0.001 0.000 0.217 236 A C 2.333 179.959 177.584 0.069 0.000 1.202 236 A CA 1.805 53.955 52.037 0.189 0.000 0.629 236 A CB -0.499 18.659 19.000 0.263 0.000 0.834 236 A HN 0.247 nan 8.150 nan 0.000 0.447 237 I N -1.454 119.097 120.570 -0.030 0.000 2.208 237 I HA -0.224 3.947 4.170 0.001 0.000 0.245 237 I C 2.360 178.479 176.117 0.004 0.000 1.097 237 I CA 1.359 62.568 61.300 -0.151 0.000 1.363 237 I CB -1.603 36.270 38.000 -0.211 0.000 1.051 237 I HN 0.597 nan 8.210 nan 0.000 0.413 238 Y N 1.939 122.259 120.300 0.033 0.000 2.165 238 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 238 Y C 2.485 178.393 175.900 0.014 0.000 1.155 238 Y CA 1.834 59.974 58.100 0.066 0.000 1.164 238 Y CB -0.085 38.422 38.460 0.080 0.000 0.978 238 Y HN 0.133 nan 8.280 nan 0.000 0.513 239 E N 0.290 120.585 120.200 0.159 0.000 2.077 239 E HA -0.189 4.162 4.350 0.001 0.000 0.193 239 E C 2.211 178.692 176.600 -0.198 0.000 0.989 239 E CA 1.188 57.596 56.400 0.014 0.000 0.800 239 E CB -0.670 29.077 29.700 0.079 0.000 0.746 239 E HN 0.545 nan 8.360 nan 0.000 0.452 240 L N 0.861 121.937 121.223 -0.246 0.000 2.042 240 L HA -0.147 4.194 4.340 0.001 0.000 0.210 240 L C 2.132 178.829 176.870 -0.288 0.000 1.076 240 L CA 2.286 56.907 54.840 -0.365 0.000 0.749 240 L CB -0.870 40.977 42.059 -0.354 0.000 0.893 240 L HN 0.036 nan 8.230 nan 0.000 0.432 241 A N -0.939 121.756 122.820 -0.208 0.000 1.841 241 A HA -0.253 4.068 4.320 0.001 0.000 0.216 241 A C 2.156 179.634 177.584 -0.176 0.000 1.199 241 A CA 1.840 53.811 52.037 -0.109 0.000 0.621 241 A CB -0.814 18.160 19.000 -0.043 0.000 0.835 241 A HN 0.606 nan 8.150 nan 0.000 0.445 242 Q N -0.559 119.065 119.800 -0.292 0.000 2.062 242 Q HA -0.264 4.077 4.340 0.001 0.000 0.209 242 Q C 2.435 178.320 176.000 -0.191 0.000 0.996 242 Q CA 1.995 57.657 55.803 -0.236 0.000 0.859 242 Q CB -0.965 27.598 28.738 -0.291 0.000 0.920 242 Q HN 0.683 nan 8.270 nan 0.000 0.415 243 A N 0.409 123.088 122.820 -0.235 0.000 1.978 243 A HA -0.152 4.169 4.320 0.001 0.000 0.220 243 A C 2.220 179.621 177.584 -0.305 0.000 1.170 243 A CA 1.259 53.153 52.037 -0.239 0.000 0.636 243 A CB -0.544 18.291 19.000 -0.276 0.000 0.810 243 A HN 0.319 nan 8.150 nan 0.000 0.448 244 L N -2.726 118.217 121.223 -0.467 0.000 2.168 244 L HA 0.159 4.500 4.340 0.001 0.000 0.203 244 L C 0.618 176.960 176.870 -0.880 0.000 1.078 244 L CA 0.470 54.810 54.840 -0.834 0.000 0.780 244 L CB -0.112 41.146 42.059 -1.334 0.000 0.939 244 L HN 0.461 nan 8.230 nan 0.000 0.451 245 F N -1.981 117.928 119.950 -0.067 0.000 2.980 245 F HA 0.714 5.242 4.527 0.001 0.000 0.335 245 F C 0.745 176.521 175.800 -0.040 0.000 1.210 245 F CA -0.478 57.505 58.000 -0.027 0.000 0.986 245 F CB -0.147 38.858 39.000 0.008 0.000 1.469 245 F HN -0.014 nan 8.300 nan 0.000 0.519 246 G N 0.009 108.937 108.800 0.214 0.000 2.660 246 G HA2 -0.108 3.853 3.960 0.001 0.000 0.215 246 G HA3 -0.108 3.853 3.960 0.001 0.000 0.215 246 G C -2.373 172.566 174.900 0.065 0.000 1.345 246 G CA -0.476 44.689 45.100 0.109 0.000 0.877 246 G HN 0.633 nan 8.290 nan 0.000 0.549 247 P HA 0.132 nan 4.420 nan 0.000 0.250 247 P C 0.257 177.606 177.300 0.082 0.000 1.239 247 P CA 1.003 64.132 63.100 0.049 0.000 0.756 247 P CB 0.033 31.768 31.700 0.058 0.000 1.013 248 D N -0.319 120.138 120.400 0.094 0.000 2.336 248 D HA 0.037 4.678 4.640 0.001 0.000 0.228 248 D C 0.837 177.259 176.300 0.204 0.000 1.120 248 D CA 0.309 54.383 54.000 0.123 0.000 0.839 248 D CB 0.459 41.314 40.800 0.092 0.000 0.932 248 D HN 0.286 nan 8.370 nan 0.000 0.509 249 S N 0.007 115.822 115.700 0.192 0.000 2.718 249 S HA 0.714 5.185 4.470 0.001 0.000 0.300 249 S C -0.172 174.576 174.600 0.247 0.000 1.117 249 S CA -0.616 57.749 58.200 0.275 0.000 1.002 249 S CB 2.588 65.927 63.200 0.231 0.000 1.092 249 S HN 0.047 nan 8.310 nan 0.000 0.542 250 K N -0.568 120.024 120.400 0.321 0.000 2.533 250 K HA 0.723 5.044 4.320 0.001 0.000 0.284 250 K C -1.279 175.606 176.600 0.476 0.000 1.025 250 K CA -1.122 55.360 56.287 0.324 0.000 0.900 250 K CB 1.373 34.044 32.500 0.285 0.000 1.519 250 K HN 0.758 nan 8.250 nan 0.000 0.432 251 V N -1.940 118.277 119.914 0.505 0.000 2.715 251 V HA 0.665 4.786 4.120 0.001 0.000 0.310 251 V C -0.679 175.649 176.094 0.390 0.000 1.054 251 V CA -0.859 61.730 62.300 0.483 0.000 0.928 251 V CB 1.738 33.782 31.823 0.370 0.000 1.007 251 V HN 0.777 nan 8.190 nan 0.000 0.437 252 R N 2.921 123.473 120.500 0.087 0.000 2.480 252 R HA 0.605 4.945 4.340 0.001 0.000 0.306 252 R C -2.127 174.073 176.300 -0.167 0.000 0.958 252 R CA -0.512 55.475 56.100 -0.189 0.000 0.861 252 R CB 1.705 31.491 30.300 -0.857 0.000 1.171 252 R HN 0.807 nan 8.270 nan 0.000 0.445 253 F N 2.511 122.462 119.950 0.001 0.000 2.460 253 F HA 0.366 4.893 4.527 0.001 0.000 0.341 253 F C 0.204 176.013 175.800 0.014 0.000 1.130 253 F CA -0.406 57.629 58.000 0.058 0.000 0.962 253 F CB 2.096 41.135 39.000 0.064 0.000 1.171 253 F HN 0.277 nan 8.300 nan 0.000 0.436 254 Q N 4.482 124.376 119.800 0.156 0.000 2.377 254 Q HA 0.479 4.820 4.340 0.001 0.000 0.271 254 Q C -2.545 173.532 176.000 0.128 0.000 1.077 254 Q CA -2.390 53.466 55.803 0.088 0.000 0.820 254 Q CB 2.682 31.422 28.738 0.004 0.000 1.347 254 Q HN 0.224 nan 8.270 nan 0.000 0.444 255 P HA 0.158 nan 4.420 nan 0.000 0.275 255 P C -1.307 176.052 177.300 0.097 0.000 1.227 255 P CA -0.094 63.075 63.100 0.115 0.000 0.781 255 P CB 0.971 32.722 31.700 0.086 0.000 0.906 256 V N 3.368 123.359 119.914 0.127 0.000 3.206 256 V HA 0.501 4.622 4.120 0.001 0.000 0.305 256 V C -1.876 174.269 176.094 0.086 0.000 1.257 256 V CA -0.944 61.397 62.300 0.069 0.000 1.057 256 V CB 2.293 34.136 31.823 0.034 0.000 1.075 256 V HN 0.422 nan 8.190 nan 0.000 0.443 257 Y N 3.138 123.323 120.300 -0.192 0.000 2.331 257 Y HA 0.796 5.347 4.550 0.001 0.000 0.338 257 Y C -1.512 174.122 175.900 -0.443 0.000 0.992 257 Y CA -1.324 56.663 58.100 -0.188 0.000 1.121 257 Y CB 1.441 39.820 38.460 -0.135 0.000 1.184 257 Y HN 0.472 nan 8.280 nan 0.000 0.469 258 F N 7.286 126.638 119.950 -0.997 0.000 2.569 258 F HA 0.412 4.940 4.527 0.001 0.000 0.312 258 F C -1.871 173.317 175.800 -1.019 0.000 1.109 258 F CA -2.223 55.141 58.000 -1.061 0.000 0.919 258 F CB 2.133 40.621 39.000 -0.854 0.000 1.211 258 F HN 0.345 nan 8.300 nan 0.000 0.446 259 P HA -0.104 nan 4.420 nan 0.000 0.223 259 P C 0.675 177.936 177.300 -0.064 0.000 1.151 259 P CA 1.201 64.231 63.100 -0.116 0.000 0.787 259 P CB -0.102 31.702 31.700 0.173 0.000 0.788 260 F N -1.362 118.620 119.950 0.053 0.000 2.660 260 F HA 0.384 4.912 4.527 0.001 0.000 0.302 260 F C 0.291 176.154 175.800 0.105 0.000 1.103 260 F CA -1.312 56.700 58.000 0.020 0.000 1.340 260 F CB -0.832 38.135 39.000 -0.056 0.000 1.048 260 F HN -0.277 nan 8.300 nan 0.000 0.551 261 V N -2.448 117.498 119.914 0.053 0.000 2.817 261 V HA 0.649 4.770 4.120 0.001 0.000 0.303 261 V C -1.109 175.089 176.094 0.174 0.000 1.151 261 V CA -0.903 61.467 62.300 0.118 0.000 0.929 261 V CB 2.227 34.076 31.823 0.042 0.000 1.030 261 V HN 0.127 nan 8.190 nan 0.000 0.427 262 E N 3.654 123.943 120.200 0.150 0.000 2.334 262 E HA 0.466 4.817 4.350 0.001 0.000 0.280 262 E C -2.992 173.656 176.600 0.079 0.000 0.899 262 E CA -1.199 55.280 56.400 0.131 0.000 0.813 262 E CB 2.949 32.729 29.700 0.133 0.000 1.318 262 E HN 0.724 nan 8.360 nan 0.000 0.399 263 P HA 0.235 nan 4.420 nan 0.000 0.272 263 P C -0.106 177.285 177.300 0.151 0.000 1.223 263 P CA -0.250 62.920 63.100 0.116 0.000 0.784 263 P CB 0.846 32.601 31.700 0.092 0.000 0.923 264 G N 0.002 108.912 108.800 0.184 0.000 2.454 264 G HA2 0.714 4.674 3.960 0.001 0.000 0.329 264 G HA3 0.714 4.674 3.960 0.001 0.000 0.329 264 G C -1.501 173.557 174.900 0.264 0.000 1.177 264 G CA -0.602 44.646 45.100 0.246 0.000 0.951 264 G HN 0.668 nan 8.290 nan 0.000 0.485 265 A N 0.496 123.520 122.820 0.340 0.000 2.608 265 A HA 0.716 5.037 4.320 0.001 0.000 0.292 265 A C -0.890 176.906 177.584 0.354 0.000 1.066 265 A CA -0.627 51.608 52.037 0.330 0.000 0.676 265 A CB 1.751 20.984 19.000 0.389 0.000 1.277 265 A HN 1.004 nan 8.150 nan 0.000 0.413 266 Q N 0.646 120.580 119.800 0.223 0.000 2.342 266 Q HA 0.783 5.124 4.340 0.001 0.000 0.267 266 Q C -1.682 174.295 176.000 -0.038 0.000 1.038 266 Q CA -0.611 55.226 55.803 0.057 0.000 0.832 266 Q CB 1.602 30.338 28.738 -0.002 0.000 1.323 266 Q HN 1.167 nan 8.270 nan 0.000 0.448 267 F N -0.006 119.838 119.950 -0.177 0.000 2.540 267 F HA 0.913 5.441 4.527 0.001 0.000 0.317 267 F C -1.217 174.429 175.800 -0.256 0.000 1.104 267 F CA -0.991 56.739 58.000 -0.450 0.000 0.913 267 F CB 1.499 39.916 39.000 -0.973 0.000 1.170 267 F HN 0.677 nan 8.300 nan 0.000 0.450 268 A N 2.535 125.309 122.820 -0.077 0.000 2.354 268 A HA 0.854 5.174 4.320 0.001 0.000 0.321 268 A C -1.506 176.312 177.584 0.389 0.000 1.125 268 A CA -1.011 51.078 52.037 0.086 0.000 0.799 268 A CB 1.846 20.814 19.000 -0.052 0.000 1.293 268 A HN 1.070 nan 8.150 nan 0.000 0.452 269 V N 1.610 121.878 119.914 0.589 0.000 2.680 269 V HA 0.521 4.641 4.120 0.001 0.000 0.309 269 V C -1.071 175.322 176.094 0.500 0.000 1.052 269 V CA -0.829 61.844 62.300 0.622 0.000 0.908 269 V CB 1.740 33.815 31.823 0.420 0.000 1.001 269 V HN 0.898 nan 8.190 nan 0.000 0.431 270 W N 7.283 128.544 121.300 -0.065 0.000 2.388 270 W HA 0.267 4.928 4.660 0.002 0.000 0.308 270 W C -1.223 175.078 176.519 -0.362 0.000 1.263 270 W CA -0.701 56.283 57.345 -0.601 0.000 1.286 270 W CB 1.145 30.174 29.460 -0.718 0.000 1.294 270 W HN 0.784 nan 8.180 nan 0.000 0.493 271 W N 11.685 132.012 121.300 -1.621 0.000 2.295 271 W HA 0.288 4.949 4.660 0.001 0.000 0.333 271 W C -1.848 173.673 176.519 -1.665 0.000 0.990 271 W CA -3.290 53.107 57.345 -1.580 0.000 1.453 271 W CB 0.407 29.136 29.460 -1.219 0.000 1.263 271 W HN 0.261 nan 8.180 nan 0.000 0.380 272 P HA -0.244 nan 4.420 nan 0.000 0.215 272 P C 1.284 178.133 177.300 -0.752 0.000 1.153 272 P CA 2.117 64.774 63.100 -0.738 0.000 0.853 272 P CB 0.426 31.981 31.700 -0.242 0.000 0.788 273 E N -0.150 119.520 120.200 -0.884 0.000 1.996 273 E HA -0.104 4.247 4.350 0.001 0.000 0.197 273 E C 2.340 178.181 176.600 -1.266 0.000 1.002 273 E CA 1.763 57.660 56.400 -0.838 0.000 0.840 273 E CB -1.503 27.925 29.700 -0.454 0.000 0.786 273 E HN 0.231 nan 8.360 nan 0.000 0.469 274 G N 0.074 107.304 108.800 -2.617 0.000 2.708 274 G HA2 0.013 3.974 3.960 0.001 0.000 0.210 274 G HA3 0.013 3.974 3.960 0.001 0.000 0.210 274 G C 1.090 175.217 174.900 -1.288 0.000 1.141 274 G CA 0.623 44.342 45.100 -2.303 0.000 0.788 274 G HN 0.478 nan 8.290 nan 0.000 0.531 275 G N -0.017 108.041 108.800 -1.237 0.000 2.225 275 G HA2 -0.282 3.678 3.960 0.001 0.000 0.267 275 G HA3 -0.282 3.678 3.960 0.001 0.000 0.267 275 G C 0.300 174.891 174.900 -0.513 0.000 1.024 275 G CA 0.997 45.644 45.100 -0.755 0.000 0.784 275 G HN 0.989 nan 8.290 nan 0.000 0.507 276 K N -1.797 118.230 120.400 -0.622 0.000 2.433 276 K HA 0.634 4.955 4.320 0.001 0.000 0.252 276 K C -0.758 175.840 176.600 -0.003 0.000 1.015 276 K CA -1.652 54.594 56.287 -0.069 0.000 0.860 276 K CB 1.431 34.003 32.500 0.120 0.000 1.359 276 K HN 0.056 nan 8.250 nan 0.000 0.452 277 W N 1.847 123.348 121.300 0.334 0.000 2.316 277 W HA 0.371 5.032 4.660 0.001 0.000 0.311 277 W C -0.554 176.049 176.519 0.140 0.000 1.217 277 W CA -0.790 56.738 57.345 0.304 0.000 1.199 277 W CB 1.039 30.659 29.460 0.266 0.000 1.202 277 W HN 0.233 nan 8.180 nan 0.000 0.528 278 L N 4.134 125.621 121.223 0.439 0.000 2.325 278 L HA 0.364 4.705 4.340 0.001 0.000 0.281 278 L C 0.064 177.039 176.870 0.175 0.000 1.004 278 L CA -1.244 53.724 54.840 0.212 0.000 0.823 278 L CB 1.070 43.176 42.059 0.079 0.000 1.236 278 L HN 0.240 nan 8.230 nan 0.000 0.415 279 E N 2.860 123.105 120.200 0.075 0.000 2.217 279 E HA 0.099 4.449 4.350 0.001 0.000 0.279 279 E C 0.230 176.781 176.600 -0.082 0.000 1.068 279 E CA -0.191 56.186 56.400 -0.037 0.000 0.882 279 E CB 1.963 31.629 29.700 -0.057 0.000 1.039 279 E HN 0.443 nan 8.360 nan 0.000 0.418 280 L N 2.222 123.330 121.223 -0.190 0.000 2.269 280 L HA 0.297 4.638 4.340 0.001 0.000 0.200 280 L C 1.058 177.727 176.870 -0.335 0.000 1.069 280 L CA 1.258 55.998 54.840 -0.167 0.000 0.804 280 L CB -0.364 41.754 42.059 0.098 0.000 0.987 280 L HN 0.646 nan 8.230 nan 0.000 0.468 281 G N -2.483 105.747 108.800 -0.951 0.000 2.428 281 G HA2 0.482 4.443 3.960 0.001 0.000 0.304 281 G HA3 0.482 4.443 3.960 0.001 0.000 0.304 281 G C -1.193 173.189 174.900 -0.863 0.000 1.303 281 G CA -0.094 44.615 45.100 -0.652 0.000 0.825 281 G HN 0.307 nan 8.290 nan 0.000 0.484 282 G N -1.437 107.272 108.800 -0.151 0.000 2.489 282 G HA2 1.009 4.970 3.960 0.001 0.000 0.327 282 G HA3 1.009 4.970 3.960 0.001 0.000 0.327 282 G C -0.279 174.785 174.900 0.274 0.000 1.189 282 G CA 0.491 45.622 45.100 0.052 0.000 0.962 282 G HN 1.884 nan 8.290 nan 0.000 0.486 283 A N -1.120 121.877 122.820 0.294 0.000 2.524 283 A HA 1.064 5.384 4.320 0.001 0.000 0.303 283 A C -0.054 177.665 177.584 0.225 0.000 1.195 283 A CA 0.117 52.360 52.037 0.344 0.000 0.651 283 A CB 1.297 20.631 19.000 0.558 0.000 1.323 283 A HN 2.541 nan 8.150 nan 0.000 0.479 284 G N -1.621 107.324 108.800 0.242 0.000 2.356 284 G HA2 0.547 4.508 3.960 0.001 0.000 0.300 284 G HA3 0.547 4.508 3.960 0.001 0.000 0.300 284 G C -1.389 173.635 174.900 0.207 0.000 1.331 284 G CA -0.707 44.509 45.100 0.193 0.000 0.905 284 G HN 0.796 nan 8.290 nan 0.000 0.587 285 M N 1.402 121.104 119.600 0.170 0.000 2.120 285 M HA 0.332 4.813 4.480 0.001 0.000 0.354 285 M C 0.865 177.231 176.300 0.111 0.000 1.287 285 M CA -0.744 54.661 55.300 0.175 0.000 1.103 285 M CB 0.654 33.342 32.600 0.147 0.000 1.623 285 M HN 0.395 nan 8.290 nan 0.000 0.471 286 V N 3.967 123.917 119.914 0.061 0.000 2.742 286 V HA -0.185 3.936 4.120 0.001 0.000 0.302 286 V C 0.755 176.789 176.094 -0.099 0.000 1.133 286 V CA 0.550 62.780 62.300 -0.117 0.000 1.284 286 V CB -0.901 30.629 31.823 -0.487 0.000 0.850 286 V HN 0.756 nan 8.190 nan 0.000 0.494 287 H N 8.201 127.208 119.070 -0.106 0.000 2.815 287 H HA 0.141 4.698 4.556 0.001 0.000 0.350 287 H C -1.451 173.863 175.328 -0.023 0.000 1.080 287 H CA -1.088 54.953 56.048 -0.012 0.000 1.433 287 H CB 1.293 31.082 29.762 0.046 0.000 1.432 287 H HN 0.402 nan 8.280 nan 0.000 0.592 288 P HA -0.205 nan 4.420 nan 0.000 0.216 288 P C 0.883 178.375 177.300 0.319 0.000 1.153 288 P CA 1.663 64.878 63.100 0.192 0.000 0.858 288 P CB 0.234 31.972 31.700 0.063 0.000 0.789 289 K N -0.636 120.065 120.400 0.502 0.000 2.360 289 K HA -0.033 4.288 4.320 0.001 0.000 0.201 289 K C 1.878 178.589 176.600 0.185 0.000 1.046 289 K CA 0.868 57.338 56.287 0.305 0.000 0.945 289 K CB -0.601 32.033 32.500 0.223 0.000 0.750 289 K HN 0.126 nan 8.250 nan 0.000 0.464 290 V N 0.647 120.649 119.914 0.146 0.000 2.346 290 V HA -0.185 3.936 4.120 0.001 0.000 0.244 290 V C 1.997 178.115 176.094 0.039 0.000 1.037 290 V CA 1.405 63.705 62.300 -0.000 0.000 1.029 290 V CB -0.515 31.231 31.823 -0.129 0.000 0.663 290 V HN 0.064 nan 8.190 nan 0.000 0.454 291 F N 0.657 120.651 119.950 0.073 0.000 2.095 291 F HA -0.234 4.293 4.527 0.001 0.000 0.298 291 F C 2.601 178.459 175.800 0.096 0.000 1.104 291 F CA 1.788 59.820 58.000 0.053 0.000 1.232 291 F CB -1.028 38.035 39.000 0.106 0.000 0.987 291 F HN 0.133 nan 8.300 nan 0.000 0.475 292 Q N -0.169 119.819 119.800 0.314 0.000 2.062 292 Q HA -0.239 4.102 4.340 0.001 0.000 0.209 292 Q C 2.449 178.568 176.000 0.197 0.000 0.996 292 Q CA 2.432 58.370 55.803 0.226 0.000 0.859 292 Q CB -0.647 28.207 28.738 0.193 0.000 0.920 292 Q HN 0.389 nan 8.270 nan 0.000 0.415 293 A N -0.322 122.598 122.820 0.168 0.000 1.859 293 A HA -0.252 4.068 4.320 0.001 0.000 0.217 293 A C 2.266 179.968 177.584 0.197 0.000 1.198 293 A CA 2.056 54.187 52.037 0.156 0.000 0.629 293 A CB -1.252 17.788 19.000 0.066 0.000 0.830 293 A HN 0.268 nan 8.150 nan 0.000 0.446 294 V N 0.665 120.676 119.914 0.163 0.000 2.220 294 V HA -0.349 3.772 4.120 0.001 0.000 0.250 294 V C 2.312 178.568 176.094 0.271 0.000 1.056 294 V CA 2.533 64.945 62.300 0.187 0.000 1.016 294 V CB -1.093 30.773 31.823 0.071 0.000 0.639 294 V HN 0.533 nan 8.190 nan 0.000 0.446 295 D N 0.112 120.676 120.400 0.273 0.000 2.133 295 D HA -0.175 4.466 4.640 0.001 0.000 0.195 295 D C 2.216 178.639 176.300 0.204 0.000 0.997 295 D CA 1.824 55.976 54.000 0.253 0.000 0.840 295 D CB -0.472 40.464 40.800 0.226 0.000 0.947 295 D HN 0.460 nan 8.370 nan 0.000 0.452 296 A N -0.074 122.868 122.820 0.203 0.000 1.908 296 A HA -0.244 4.077 4.320 0.001 0.000 0.218 296 A C 2.221 179.925 177.584 0.199 0.000 1.181 296 A CA 1.476 53.618 52.037 0.176 0.000 0.627 296 A CB -1.049 18.057 19.000 0.176 0.000 0.818 296 A HN 0.376 nan 8.150 nan 0.000 0.445 297 Y N 0.092 120.468 120.300 0.127 0.000 2.314 297 Y HA -0.075 4.476 4.550 0.001 0.000 0.293 297 Y C 2.481 178.440 175.900 0.098 0.000 1.129 297 Y CA 1.555 59.725 58.100 0.117 0.000 1.201 297 Y CB -0.205 38.380 38.460 0.208 0.000 0.999 297 Y HN 0.255 nan 8.280 nan 0.000 0.541 298 R N 0.226 120.848 120.500 0.204 0.000 2.070 298 R HA -0.216 4.125 4.340 0.001 0.000 0.233 298 R C 2.287 178.589 176.300 0.002 0.000 1.137 298 R CA 1.939 58.099 56.100 0.101 0.000 0.945 298 R CB -0.347 30.049 30.300 0.161 0.000 0.845 298 R HN 0.572 nan 8.270 nan 0.000 0.430 299 E N 0.774 120.991 120.200 0.028 0.000 2.077 299 E HA -0.269 4.082 4.350 0.001 0.000 0.193 299 E C 1.943 178.514 176.600 -0.049 0.000 0.989 299 E CA 1.532 57.931 56.400 -0.001 0.000 0.800 299 E CB -0.217 29.497 29.700 0.025 0.000 0.746 299 E HN 0.169 nan 8.360 nan 0.000 0.452 300 R N 0.364 120.817 120.500 -0.079 0.000 2.200 300 R HA -0.016 4.325 4.340 0.001 0.000 0.234 300 R C 1.687 177.869 176.300 -0.196 0.000 1.127 300 R CA 1.261 57.280 56.100 -0.136 0.000 0.989 300 R CB -0.178 30.018 30.300 -0.174 0.000 0.869 300 R HN 0.367 nan 8.270 nan 0.000 0.459 301 L N -0.742 120.347 121.223 -0.223 0.000 2.607 301 L HA 0.282 4.622 4.340 0.001 0.000 0.228 301 L C 1.055 177.860 176.870 -0.108 0.000 1.123 301 L CA 0.531 55.250 54.840 -0.202 0.000 0.890 301 L CB 0.483 42.400 42.059 -0.237 0.000 1.103 301 L HN 0.672 nan 8.230 nan 0.000 0.468 302 G N -0.344 108.408 108.800 -0.079 0.000 2.217 302 G HA2 -0.229 3.732 3.960 0.001 0.000 0.246 302 G HA3 -0.229 3.732 3.960 0.001 0.000 0.246 302 G C 0.198 175.077 174.900 -0.035 0.000 0.990 302 G CA -0.334 44.736 45.100 -0.051 0.000 0.627 302 G HN 0.071 nan 8.290 nan 0.000 0.522 303 L N 2.328 123.533 121.223 -0.030 0.000 2.436 303 L HA 0.472 4.812 4.340 0.001 0.000 0.265 303 L C -1.348 175.524 176.870 0.003 0.000 1.168 303 L CA -2.128 52.705 54.840 -0.013 0.000 0.815 303 L CB -0.231 41.828 42.059 -0.000 0.000 1.109 303 L HN 0.070 nan 8.230 nan 0.000 0.462 304 P HA 0.268 nan 4.420 nan 0.000 0.278 304 P C -2.658 174.650 177.300 0.014 0.000 1.238 304 P CA -1.633 61.467 63.100 0.001 0.000 0.794 304 P CB 0.011 31.702 31.700 -0.015 0.000 0.955 305 P HA 0.093 nan 4.420 nan 0.000 0.268 305 P C -0.163 177.122 177.300 -0.025 0.000 1.204 305 P CA 0.068 63.194 63.100 0.043 0.000 0.768 305 P CB 0.606 32.334 31.700 0.046 0.000 0.842 306 A N 2.250 125.030 122.820 -0.066 0.000 2.427 306 A HA 0.171 4.492 4.320 0.001 0.000 0.225 306 A C 0.624 177.842 177.584 -0.611 0.000 1.257 306 A CA 0.031 51.861 52.037 -0.345 0.000 0.985 306 A CB -0.195 18.518 19.000 -0.479 0.000 1.136 306 A HN 0.462 nan 8.150 nan 0.000 0.538 307 Y N 0.094 120.356 120.300 -0.063 0.000 2.555 307 Y HA 0.384 4.934 4.550 0.001 0.000 0.259 307 Y C 0.920 176.630 175.900 -0.318 0.000 1.179 307 Y CA -0.413 57.544 58.100 -0.239 0.000 1.230 307 Y CB 0.084 38.426 38.460 -0.195 0.000 1.146 307 Y HN 0.137 nan 8.280 nan 0.000 0.526 308 R N 0.078 120.525 120.500 -0.087 0.000 2.539 308 R HA 0.386 4.727 4.340 0.001 0.000 0.275 308 R C 1.240 177.468 176.300 -0.119 0.000 1.077 308 R CA 0.882 56.941 56.100 -0.069 0.000 1.097 308 R CB 0.304 30.588 30.300 -0.027 0.000 1.018 308 R HN 0.468 nan 8.270 nan 0.000 0.483 309 G N 1.628 110.371 108.800 -0.094 0.000 2.233 309 G HA2 -0.257 3.703 3.960 0.001 0.000 0.270 309 G HA3 -0.257 3.703 3.960 0.001 0.000 0.270 309 G C -0.186 174.642 174.900 -0.120 0.000 1.011 309 G CA 0.660 45.708 45.100 -0.087 0.000 0.762 309 G HN 0.639 nan 8.290 nan 0.000 0.511 310 V N -4.169 115.624 119.914 -0.201 0.000 3.001 310 V HA 0.995 5.115 4.120 0.001 0.000 0.314 310 V C 0.178 176.162 176.094 -0.182 0.000 1.099 310 V CA -0.081 62.097 62.300 -0.203 0.000 0.989 310 V CB 2.080 33.747 31.823 -0.260 0.000 1.040 310 V HN 0.323 nan 8.190 nan 0.000 0.434 311 T N 0.877 115.408 114.554 -0.039 0.000 2.905 311 T HA 0.974 5.325 4.350 0.001 0.000 0.283 311 T C -0.019 174.807 174.700 0.210 0.000 1.031 311 T CA -0.151 62.030 62.100 0.134 0.000 1.002 311 T CB 1.628 70.570 68.868 0.123 0.000 1.200 311 T HN 1.690 nan 8.240 nan 0.000 0.560 312 G N 0.465 109.429 108.800 0.272 0.000 2.411 312 G HA2 0.520 4.481 3.960 0.001 0.000 0.295 312 G HA3 0.520 4.481 3.960 0.001 0.000 0.295 312 G C -2.015 172.987 174.900 0.171 0.000 1.542 312 G CA -0.886 44.297 45.100 0.138 0.000 0.814 312 G HN 0.704 nan 8.290 nan 0.000 0.557 313 F N -0.507 119.489 119.950 0.077 0.000 2.613 313 F HA 0.977 5.505 4.527 0.001 0.000 0.314 313 F C -0.202 175.628 175.800 0.051 0.000 1.075 313 F CA -1.531 56.522 58.000 0.088 0.000 0.945 313 F CB 1.770 40.856 39.000 0.143 0.000 1.310 313 F HN 1.187 nan 8.300 nan 0.000 0.467 314 A N 2.078 125.130 122.820 0.386 0.000 2.587 314 A HA 0.928 5.249 4.320 0.001 0.000 0.293 314 A C -1.835 175.907 177.584 0.263 0.000 1.087 314 A CA -0.611 51.510 52.037 0.141 0.000 0.692 314 A CB 1.645 20.631 19.000 -0.025 0.000 1.291 314 A HN 1.467 nan 8.150 nan 0.000 0.407 315 F N -1.407 118.645 119.950 0.170 0.000 2.686 315 F HA 0.905 5.433 4.527 0.001 0.000 0.311 315 F C -0.154 175.704 175.800 0.097 0.000 1.128 315 F CA -0.842 57.261 58.000 0.171 0.000 0.946 315 F CB 1.243 40.375 39.000 0.219 0.000 1.336 315 F HN 1.155 nan 8.300 nan 0.000 0.457 316 G N 2.034 111.130 108.800 0.493 0.000 2.753 316 G HA2 0.623 4.584 3.960 0.001 0.000 0.297 316 G HA3 0.623 4.584 3.960 0.001 0.000 0.297 316 G C -2.116 172.991 174.900 0.346 0.000 1.430 316 G CA -0.949 44.338 45.100 0.312 0.000 1.040 316 G HN 1.206 nan 8.290 nan 0.000 0.530 317 L N 0.551 121.955 121.223 0.302 0.000 2.371 317 L HA 0.942 5.283 4.340 0.001 0.000 0.262 317 L C 0.220 177.190 176.870 0.166 0.000 1.006 317 L CA -1.081 53.890 54.840 0.217 0.000 0.818 317 L CB 1.764 43.983 42.059 0.266 0.000 1.354 317 L HN 0.715 nan 8.230 nan 0.000 0.415 318 G N 0.999 109.874 108.800 0.126 0.000 2.358 318 G HA2 0.410 4.371 3.960 0.001 0.000 0.273 318 G HA3 0.410 4.371 3.960 0.001 0.000 0.273 318 G C 0.698 175.649 174.900 0.085 0.000 1.215 318 G CA -0.339 44.841 45.100 0.134 0.000 0.910 318 G HN 0.542 nan 8.290 nan 0.000 0.467 319 V N 2.771 122.738 119.914 0.088 0.000 2.346 319 V HA -0.099 4.022 4.120 0.001 0.000 0.244 319 V C 2.647 178.689 176.094 -0.086 0.000 1.037 319 V CA 1.874 64.171 62.300 -0.004 0.000 1.029 319 V CB -0.521 31.288 31.823 -0.024 0.000 0.663 319 V HN 0.724 nan 8.190 nan 0.000 0.454 320 E N 0.048 120.201 120.200 -0.078 0.000 2.070 320 E HA -0.255 4.096 4.350 0.001 0.000 0.197 320 E C 2.347 178.957 176.600 0.017 0.000 1.004 320 E CA 1.445 57.757 56.400 -0.146 0.000 0.805 320 E CB -0.254 29.442 29.700 -0.006 0.000 0.744 320 E HN 0.274 nan 8.360 nan 0.000 0.451 321 R N 0.213 120.728 120.500 0.025 0.000 2.097 321 R HA -0.158 4.183 4.340 0.001 0.000 0.236 321 R C 2.241 178.531 176.300 -0.016 0.000 1.135 321 R CA 1.319 57.434 56.100 0.025 0.000 0.934 321 R CB -1.026 29.275 30.300 0.003 0.000 0.846 321 R HN 0.220 nan 8.270 nan 0.000 0.431 322 L N 0.082 121.275 121.223 -0.051 0.000 2.012 322 L HA -0.124 4.217 4.340 0.001 0.000 0.210 322 L C 2.072 178.828 176.870 -0.190 0.000 1.073 322 L CA 2.336 57.113 54.840 -0.105 0.000 0.748 322 L CB -0.875 41.130 42.059 -0.090 0.000 0.891 322 L HN 0.283 nan 8.230 nan 0.000 0.431 323 A N -0.816 121.882 122.820 -0.204 0.000 1.908 323 A HA -0.261 4.060 4.320 0.001 0.000 0.218 323 A C 2.294 179.811 177.584 -0.112 0.000 1.181 323 A CA 2.274 54.119 52.037 -0.320 0.000 0.627 323 A CB -0.576 18.273 19.000 -0.253 0.000 0.818 323 A HN 0.554 nan 8.150 nan 0.000 0.445 324 M N -1.278 118.383 119.600 0.102 0.000 2.086 324 M HA -0.096 4.385 4.480 0.001 0.000 0.261 324 M C 2.330 178.645 176.300 0.025 0.000 1.067 324 M CA 1.652 57.052 55.300 0.167 0.000 1.116 324 M CB -0.420 32.297 32.600 0.194 0.000 1.348 324 M HN 0.505 nan 8.290 nan 0.000 0.407 325 L N -0.166 121.005 121.223 -0.085 0.000 2.017 325 L HA -0.241 4.100 4.340 0.001 0.000 0.208 325 L C 2.663 179.402 176.870 -0.219 0.000 1.073 325 L CA 1.536 56.242 54.840 -0.223 0.000 0.745 325 L CB -0.266 41.572 42.059 -0.369 0.000 0.894 325 L HN 0.195 nan 8.230 nan 0.000 0.432 326 R N -1.018 119.347 120.500 -0.224 0.000 2.092 326 R HA -0.214 4.127 4.340 0.001 0.000 0.226 326 R C 1.994 178.298 176.300 0.008 0.000 1.140 326 R CA 2.092 58.069 56.100 -0.205 0.000 0.910 326 R CB -0.560 29.455 30.300 -0.475 0.000 0.822 326 R HN 0.288 nan 8.270 nan 0.000 0.433 327 Y N 0.515 120.868 120.300 0.088 0.000 2.619 327 Y HA 0.219 4.770 4.550 0.002 0.000 0.308 327 Y C 1.133 177.142 175.900 0.181 0.000 1.192 327 Y CA 0.414 58.623 58.100 0.181 0.000 1.319 327 Y CB -0.772 37.873 38.460 0.308 0.000 1.030 327 Y HN 0.537 nan 8.280 nan 0.000 0.517 328 G N 0.956 109.889 108.800 0.221 0.000 2.314 328 G HA2 -0.305 3.656 3.960 0.001 0.000 0.292 328 G HA3 -0.305 3.656 3.960 0.001 0.000 0.292 328 G C -0.236 174.767 174.900 0.171 0.000 1.059 328 G CA 0.041 45.236 45.100 0.160 0.000 0.982 328 G HN 0.318 nan 8.290 nan 0.000 0.505 329 I N 0.389 121.075 120.570 0.195 0.000 2.428 329 I HA 0.439 4.610 4.170 0.001 0.000 0.296 329 I C -0.425 175.763 176.117 0.120 0.000 0.985 329 I CA -2.355 59.045 61.300 0.166 0.000 1.260 329 I CB 1.713 39.810 38.000 0.163 0.000 1.389 329 I HN 0.035 nan 8.210 nan 0.000 0.484 330 P HA 0.121 nan 4.420 nan 0.000 0.229 330 P C -0.368 177.013 177.300 0.135 0.000 1.160 330 P CA 0.517 63.694 63.100 0.129 0.000 0.855 330 P CB 0.466 32.246 31.700 0.134 0.000 0.898 331 D N -0.243 120.299 120.400 0.236 0.000 2.425 331 D HA 0.186 4.827 4.640 0.001 0.000 0.240 331 D C 0.833 177.123 176.300 -0.015 0.000 1.080 331 D CA -0.651 53.380 54.000 0.051 0.000 0.836 331 D CB 0.912 41.541 40.800 -0.285 0.000 1.125 331 D HN -0.185 nan 8.370 nan 0.000 0.525 332 I N 3.449 124.033 120.570 0.023 0.000 2.567 332 I HA -0.203 3.968 4.170 0.001 0.000 0.257 332 I C 1.610 177.809 176.117 0.137 0.000 1.184 332 I CA 0.986 62.377 61.300 0.152 0.000 1.451 332 I CB 0.242 38.377 38.000 0.225 0.000 1.089 332 I HN 0.322 nan 8.210 nan 0.000 0.441 333 R N -0.681 119.809 120.500 -0.017 0.000 2.148 333 R HA -0.159 4.182 4.340 0.001 0.000 0.227 333 R C 1.959 178.209 176.300 -0.083 0.000 1.103 333 R CA 1.172 57.264 56.100 -0.014 0.000 0.983 333 R CB -0.553 29.670 30.300 -0.127 0.000 0.874 333 R HN 0.324 nan 8.270 nan 0.000 0.451 334 Y N -0.139 119.959 120.300 -0.337 0.000 2.181 334 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 334 Y C 1.706 177.219 175.900 -0.645 0.000 1.179 334 Y CA 1.245 58.912 58.100 -0.721 0.000 1.179 334 Y CB -0.394 37.368 38.460 -1.163 0.000 0.973 334 Y HN -0.031 nan 8.280 nan 0.000 0.519 335 F N -2.223 117.751 119.950 0.041 0.000 2.102 335 F HA -0.195 4.332 4.527 0.001 0.000 0.298 335 F C 1.901 177.751 175.800 0.084 0.000 1.105 335 F CA 1.194 59.289 58.000 0.158 0.000 1.239 335 F CB -1.128 37.918 39.000 0.077 0.000 0.991 335 F HN -0.087 nan 8.300 nan 0.000 0.474 336 F N -0.063 120.109 119.950 0.370 0.000 2.773 336 F HA 0.297 4.824 4.527 0.001 0.000 0.304 336 F C 1.542 177.442 175.800 0.167 0.000 1.129 336 F CA -0.413 57.737 58.000 0.249 0.000 1.378 336 F CB -0.588 38.527 39.000 0.192 0.000 1.095 336 F HN -0.186 nan 8.300 nan 0.000 0.565 337 G N -0.135 108.816 108.800 0.253 0.000 2.857 337 G HA2 0.358 4.319 3.960 0.001 0.000 0.326 337 G HA3 0.358 4.319 3.960 0.001 0.000 0.326 337 G C 1.136 176.153 174.900 0.195 0.000 0.950 337 G CA -0.356 44.838 45.100 0.158 0.000 1.400 337 G HN 0.317 nan 8.290 nan 0.000 0.473 338 G N 1.474 110.406 108.800 0.220 0.000 3.241 338 G HA2 -0.117 3.844 3.960 0.001 0.000 0.199 338 G HA3 -0.117 3.844 3.960 0.001 0.000 0.199 338 G C 0.872 175.894 174.900 0.204 0.000 1.210 338 G CA -0.225 45.010 45.100 0.225 0.000 1.182 338 G HN 0.680 nan 8.290 nan 0.000 0.508 339 R N 0.033 120.664 120.500 0.219 0.000 2.389 339 R HA 0.260 4.601 4.340 0.001 0.000 0.295 339 R C 1.357 177.805 176.300 0.246 0.000 1.075 339 R CA -0.572 55.651 56.100 0.205 0.000 1.005 339 R CB 0.312 30.730 30.300 0.197 0.000 0.987 339 R HN 0.026 nan 8.270 nan 0.000 0.452 340 L N 3.194 124.519 121.223 0.171 0.000 2.027 340 L HA -0.127 4.214 4.340 0.001 0.000 0.206 340 L C 1.579 178.520 176.870 0.119 0.000 1.074 340 L CA 1.540 56.462 54.840 0.136 0.000 0.745 340 L CB -0.762 41.357 42.059 0.099 0.000 0.898 340 L HN 0.682 nan 8.230 nan 0.000 0.433 341 K N -0.420 120.048 120.400 0.114 0.000 2.228 341 K HA -0.227 4.094 4.320 0.001 0.000 0.205 341 K C 1.765 178.415 176.600 0.083 0.000 1.045 341 K CA 1.230 57.563 56.287 0.076 0.000 0.931 341 K CB -0.767 31.779 32.500 0.077 0.000 0.727 341 K HN 0.224 nan 8.250 nan 0.000 0.458 342 F N 0.416 120.363 119.950 -0.004 0.000 2.123 342 F HA 0.034 4.561 4.527 0.001 0.000 0.289 342 F C 1.754 177.605 175.800 0.086 0.000 1.099 342 F CA 0.888 58.878 58.000 -0.017 0.000 1.234 342 F CB -0.466 38.530 39.000 -0.007 0.000 1.034 342 F HN -0.141 nan 8.300 nan 0.000 0.479 343 L N 0.349 121.537 121.223 -0.060 0.000 2.013 343 L HA -0.266 4.075 4.340 0.001 0.000 0.212 343 L C 2.348 179.179 176.870 -0.065 0.000 1.073 343 L CA 2.090 56.858 54.840 -0.120 0.000 0.753 343 L CB -0.875 41.215 42.059 0.052 0.000 0.890 343 L HN 0.253 nan 8.230 nan 0.000 0.432 344 E N -0.580 119.584 120.200 -0.059 0.000 2.153 344 E HA -0.233 4.118 4.350 0.001 0.000 0.194 344 E C 2.168 178.656 176.600 -0.187 0.000 0.988 344 E CA 0.604 56.958 56.400 -0.077 0.000 0.811 344 E CB -0.042 29.631 29.700 -0.046 0.000 0.746 344 E HN 0.432 nan 8.360 nan 0.000 0.466 345 Q N -0.617 118.982 119.800 -0.334 0.000 2.376 345 Q HA -0.170 4.171 4.340 0.001 0.000 0.211 345 Q C 0.512 175.994 176.000 -0.863 0.000 0.986 345 Q CA 1.005 56.437 55.803 -0.619 0.000 0.886 345 Q CB 0.032 28.266 28.738 -0.840 0.000 0.927 345 Q HN 0.364 nan 8.270 nan 0.000 0.457 346 F N -1.094 118.664 119.950 -0.320 0.000 2.708 346 F HA 0.201 4.728 4.527 0.001 0.000 0.300 346 F C 1.494 177.148 175.800 -0.243 0.000 1.118 346 F CA -0.368 57.436 58.000 -0.326 0.000 1.307 346 F CB 0.318 39.065 39.000 -0.421 0.000 0.986 346 F HN -0.193 nan 8.300 nan 0.000 0.522 347 K N 1.272 121.618 120.400 -0.091 0.000 1.977 347 K HA -0.094 4.227 4.320 0.001 0.000 0.218 347 K C 2.227 178.789 176.600 -0.063 0.000 1.051 347 K CA 1.755 58.005 56.287 -0.061 0.000 0.953 347 K CB -0.851 31.611 32.500 -0.064 0.000 0.727 347 K HN 0.325 nan 8.250 nan 0.000 0.445 348 G N -0.486 108.265 108.800 -0.082 0.000 3.210 348 G HA2 -0.022 3.938 3.960 0.001 0.000 0.220 348 G HA3 -0.022 3.938 3.960 0.001 0.000 0.220 348 G C 0.971 175.823 174.900 -0.081 0.000 1.200 348 G CA -0.022 45.036 45.100 -0.070 0.000 0.834 348 G HN 0.150 nan 8.290 nan 0.000 0.524 349 V N -0.354 119.498 119.914 -0.103 0.000 2.736 349 V HA -0.085 4.036 4.120 0.001 0.000 0.262 349 V C 0.976 177.018 176.094 -0.088 0.000 1.114 349 V CA 1.377 63.597 62.300 -0.132 0.000 1.133 349 V CB -0.509 31.175 31.823 -0.231 0.000 0.703 349 V HN 0.271 nan 8.190 nan 0.000 0.495 350 L N 0.000 121.186 121.223 -0.061 0.000 2.949 350 L HA 0.000 4.341 4.340 0.001 0.000 0.249 350 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 350 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502