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 1s9c_1_A DATA FIRST_RESID 10 DATA SEQUENCE AIGQKLPPFS YAYTELEAIM YALGVGASIK DPKDLKFIYE GSSDFSCLPT DATA SEQUENCE FGVIIGQKSM MXXXXXXXXX XXXXXXXVLH GEQYLELYKP LPRAGKLKCE DATA SEQUENCE AVVADVLXXX XXVVIIMDVY SYSEKELICH NQFSLFLXXX XXXXXXXXSD DATA SEQUENCE KVKVAVAIPN RPPDAVLTDT TSLNQAALYR LSGDWNPLHI DPNFASLAGF DATA SEQUENCE DKPILHGLCT FGFSARRVLQ QFADNDVSRF KAVKARFAKP VYPGQTLQTE DATA SEQUENCE MWKEGNRIHF QTKVQETGDI VISNAYVDLA 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.593 177.584 0.014 0.000 1.274 10 A CA 0.000 52.043 52.037 0.011 0.000 0.836 10 A CB 0.000 19.006 19.000 0.010 0.000 0.831 11 I N 0.139 120.716 120.570 0.012 0.000 2.145 11 I HA -0.200 3.970 4.170 0.000 0.000 0.244 11 I C 1.707 177.839 176.117 0.025 0.000 1.075 11 I CA 2.427 63.736 61.300 0.016 0.000 1.332 11 I CB 0.198 38.205 38.000 0.012 0.000 1.033 11 I HN 0.439 nan 8.210 nan 0.000 0.410 12 G N 0.631 109.446 108.800 0.026 0.000 3.690 12 G HA2 0.180 4.140 3.960 0.000 0.000 0.283 12 G HA3 0.180 4.140 3.960 0.000 0.000 0.283 12 G C 0.060 174.982 174.900 0.037 0.000 1.057 12 G CA -0.367 44.754 45.100 0.034 0.000 0.821 12 G HN 0.346 nan 8.290 nan 0.000 0.526 13 Q N 1.349 121.170 119.800 0.034 0.000 2.304 13 Q HA 0.214 4.555 4.340 0.000 0.000 0.260 13 Q C 0.017 176.047 176.000 0.049 0.000 0.965 13 Q CA 0.000 55.824 55.803 0.035 0.000 0.898 13 Q CB 1.176 29.930 28.738 0.027 0.000 1.196 13 Q HN 0.482 nan 8.270 nan 0.000 0.402 14 K N 2.578 123.009 120.400 0.051 0.000 2.185 14 K HA 0.439 4.760 4.320 0.000 0.000 0.271 14 K C -0.484 176.155 176.600 0.064 0.000 1.013 14 K CA -0.450 55.878 56.287 0.068 0.000 0.943 14 K CB 0.790 33.328 32.500 0.063 0.000 0.998 14 K HN 0.373 nan 8.250 nan 0.000 0.468 15 L N 1.199 122.472 121.223 0.083 0.000 2.365 15 L HA 0.453 4.793 4.340 0.000 0.000 0.267 15 L C -2.186 174.743 176.870 0.099 0.000 1.033 15 L CA -2.922 51.964 54.840 0.077 0.000 0.802 15 L CB 0.469 42.572 42.059 0.072 0.000 1.267 15 L HN 0.451 nan 8.230 nan 0.000 0.457 16 P HA 0.068 nan 4.420 nan 0.000 0.263 16 P C -2.391 175.023 177.300 0.189 0.000 1.195 16 P CA -0.518 62.647 63.100 0.109 0.000 0.762 16 P CB -0.302 31.447 31.700 0.082 0.000 0.799 17 P HA 0.158 nan 4.420 nan 0.000 0.275 17 P C -0.963 176.486 177.300 0.248 0.000 1.227 17 P CA 0.056 63.257 63.100 0.168 0.000 0.781 17 P CB 0.433 32.177 31.700 0.073 0.000 0.906 18 F N -0.678 119.316 119.950 0.073 0.000 2.664 18 F HA 0.779 5.306 4.527 0.000 0.000 0.329 18 F C -0.741 175.121 175.800 0.103 0.000 1.090 18 F CA -1.358 56.687 58.000 0.076 0.000 0.978 18 F CB 1.022 40.063 39.000 0.070 0.000 1.378 18 F HN 0.379 nan 8.300 nan 0.000 0.495 19 S N 0.100 115.913 115.700 0.189 0.000 2.548 19 S HA 0.665 5.136 4.470 0.000 0.000 0.286 19 S C -2.037 172.730 174.600 0.279 0.000 1.098 19 S CA -0.601 57.647 58.200 0.081 0.000 0.930 19 S CB 1.760 64.999 63.200 0.065 0.000 1.070 19 S HN 0.935 nan 8.310 nan 0.000 0.480 20 Y N 1.442 121.807 120.300 0.109 0.000 2.350 20 Y HA 0.692 5.242 4.550 0.000 0.000 0.338 20 Y C -0.482 175.530 175.900 0.187 0.000 0.961 20 Y CA -0.528 57.686 58.100 0.191 0.000 1.100 20 Y CB 1.440 40.024 38.460 0.207 0.000 1.179 20 Y HN 1.175 nan 8.280 nan 0.000 0.454 21 A N 5.902 128.501 122.820 -0.369 0.000 2.374 21 A HA 0.837 5.157 4.320 0.000 0.000 0.317 21 A C -1.983 175.420 177.584 -0.301 0.000 1.094 21 A CA -0.515 51.377 52.037 -0.243 0.000 0.765 21 A CB 0.983 19.893 19.000 -0.151 0.000 1.268 21 A HN 0.907 nan 8.150 nan 0.000 0.438 22 Y N -1.206 119.007 120.300 -0.146 0.000 2.670 22 Y HA 0.814 5.364 4.550 0.000 0.000 0.334 22 Y C -0.147 175.766 175.900 0.021 0.000 1.185 22 Y CA -0.393 57.684 58.100 -0.038 0.000 1.053 22 Y CB 0.839 39.421 38.460 0.203 0.000 1.298 22 Y HN 0.939 nan 8.280 nan 0.000 0.459 23 T N -2.572 112.119 114.554 0.228 0.000 2.773 23 T HA 0.383 4.733 4.350 0.000 0.000 0.278 23 T C 0.195 175.017 174.700 0.203 0.000 1.011 23 T CA -0.481 61.687 62.100 0.114 0.000 1.014 23 T CB 1.669 70.556 68.868 0.031 0.000 1.293 23 T HN 0.650 nan 8.240 nan 0.000 0.554 24 E N -0.122 120.128 120.200 0.083 0.000 2.160 24 E HA -0.034 4.316 4.350 0.000 0.000 0.195 24 E C 1.774 178.425 176.600 0.085 0.000 0.991 24 E CA 0.929 57.370 56.400 0.067 0.000 0.810 24 E CB -0.499 29.027 29.700 -0.290 0.000 0.742 24 E HN 0.523 nan 8.360 nan 0.000 0.466 25 L N 1.295 122.552 121.223 0.056 0.000 1.956 25 L HA -0.246 4.095 4.340 0.000 0.000 0.216 25 L C 1.726 178.652 176.870 0.093 0.000 1.073 25 L CA 2.027 56.907 54.840 0.067 0.000 0.762 25 L CB -0.582 41.513 42.059 0.060 0.000 0.889 25 L HN -0.068 nan 8.230 nan 0.000 0.433 26 E N 0.263 120.540 120.200 0.128 0.000 2.171 26 E HA -0.215 4.135 4.350 0.000 0.000 0.197 26 E C 2.129 178.742 176.600 0.020 0.000 0.997 26 E CA 1.553 58.051 56.400 0.163 0.000 0.810 26 E CB -0.732 29.159 29.700 0.318 0.000 0.738 26 E HN 0.682 nan 8.360 nan 0.000 0.467 27 A N 0.532 123.251 122.820 -0.168 0.000 1.855 27 A HA -0.132 4.188 4.320 0.000 0.000 0.215 27 A C 2.280 179.823 177.584 -0.068 0.000 1.191 27 A CA 1.318 53.082 52.037 -0.454 0.000 0.613 27 A CB -0.657 18.162 19.000 -0.303 0.000 0.829 27 A HN 0.209 nan 8.150 nan 0.000 0.442 28 I N -0.949 119.680 120.570 0.098 0.000 2.208 28 I HA -0.304 3.866 4.170 0.000 0.000 0.245 28 I C 2.735 178.904 176.117 0.086 0.000 1.097 28 I CA 1.751 63.137 61.300 0.143 0.000 1.363 28 I CB -0.294 37.813 38.000 0.178 0.000 1.051 28 I HN 0.404 nan 8.210 nan 0.000 0.413 29 M N -0.373 119.277 119.600 0.083 0.000 2.149 29 M HA -0.287 4.193 4.480 0.000 0.000 0.261 29 M C 2.446 178.788 176.300 0.069 0.000 1.064 29 M CA 1.993 57.333 55.300 0.067 0.000 1.102 29 M CB -0.273 32.373 32.600 0.077 0.000 1.369 29 M HN 0.256 nan 8.290 nan 0.000 0.408 30 Y N 0.356 120.649 120.300 -0.011 0.000 2.163 30 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 30 Y C 2.220 178.113 175.900 -0.013 0.000 1.136 30 Y CA 1.755 59.866 58.100 0.018 0.000 1.147 30 Y CB -0.694 37.847 38.460 0.134 0.000 0.987 30 Y HN 0.249 nan 8.280 nan 0.000 0.509 31 A N 0.621 123.414 122.820 -0.045 0.000 1.892 31 A HA -0.208 4.112 4.320 0.000 0.000 0.218 31 A C 2.361 179.806 177.584 -0.231 0.000 1.188 31 A CA 2.087 54.010 52.037 -0.190 0.000 0.631 31 A CB -1.254 17.718 19.000 -0.047 0.000 0.822 31 A HN 0.575 nan 8.150 nan 0.000 0.447 32 L N -0.907 120.249 121.223 -0.113 0.000 1.994 32 L HA -0.135 4.205 4.340 0.000 0.000 0.208 32 L C 2.779 179.568 176.870 -0.134 0.000 1.071 32 L CA 1.223 56.005 54.840 -0.096 0.000 0.745 32 L CB -0.866 41.178 42.059 -0.025 0.000 0.892 32 L HN 0.506 nan 8.230 nan 0.000 0.431 33 G N -1.362 107.372 108.800 -0.111 0.000 2.535 33 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 33 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 33 G C 1.262 176.091 174.900 -0.117 0.000 1.122 33 G CA 0.447 45.523 45.100 -0.039 0.000 0.769 33 G HN 0.249 nan 8.290 nan 0.000 0.549 34 V N -0.499 119.165 119.914 -0.416 0.000 3.483 34 V HA 0.497 4.618 4.120 0.000 0.000 0.301 34 V C 1.650 176.935 176.094 -1.348 0.000 1.389 34 V CA 1.179 63.044 62.300 -0.726 0.000 1.101 34 V CB 0.205 31.494 31.823 -0.891 0.000 0.971 34 V HN 0.636 nan 8.190 nan 0.000 0.434 35 G N 0.282 108.501 108.800 -0.969 0.000 2.391 35 G HA2 -0.123 3.837 3.960 0.000 0.000 0.204 35 G HA3 -0.123 3.837 3.960 0.000 0.000 0.204 35 G C 0.581 175.231 174.900 -0.416 0.000 1.012 35 G CA -0.008 44.513 45.100 -0.965 0.000 0.651 35 G HN 1.213 nan 8.290 nan 0.000 0.494 36 A N 0.290 122.900 122.820 -0.350 0.000 2.587 36 A HA 0.562 4.882 4.320 0.000 0.000 0.235 36 A C 0.690 178.230 177.584 -0.074 0.000 1.044 36 A CA 1.816 53.761 52.037 -0.152 0.000 0.754 36 A CB 0.328 19.282 19.000 -0.076 0.000 0.968 36 A HN 1.888 nan 8.150 nan 0.000 0.509 37 S N 1.181 116.867 115.700 -0.023 0.000 2.540 37 S HA 0.459 4.929 4.470 0.000 0.000 0.275 37 S C 0.534 175.139 174.600 0.010 0.000 1.123 37 S CA -0.184 58.013 58.200 -0.006 0.000 0.907 37 S CB 0.913 64.110 63.200 -0.005 0.000 1.081 37 S HN 1.229 nan 8.310 nan 0.000 0.476 38 I N 2.329 122.904 120.570 0.009 0.000 3.444 38 I HA 0.223 4.393 4.170 0.000 0.000 0.287 38 I C 1.768 177.883 176.117 -0.003 0.000 1.302 38 I CA 0.481 61.783 61.300 0.004 0.000 1.368 38 I CB -0.189 37.807 38.000 -0.007 0.000 1.048 38 I HN 0.615 nan 8.210 nan 0.000 0.487 39 K N 1.550 121.950 120.400 -0.001 0.000 2.211 39 K HA -0.167 4.154 4.320 0.000 0.000 0.203 39 K C 0.420 177.017 176.600 -0.005 0.000 1.050 39 K CA 1.028 57.313 56.287 -0.004 0.000 0.945 39 K CB 0.072 32.571 32.500 -0.000 0.000 0.732 39 K HN 0.405 nan 8.250 nan 0.000 0.451 40 D N 0.185 120.584 120.400 -0.001 0.000 2.373 40 D HA 0.148 4.788 4.640 0.000 0.000 0.227 40 D C -2.074 174.224 176.300 -0.004 0.000 1.091 40 D CA -2.679 51.320 54.000 -0.002 0.000 0.840 40 D CB 1.822 42.623 40.800 0.003 0.000 1.060 40 D HN -0.131 nan 8.370 nan 0.000 0.502 41 P HA -0.175 nan 4.420 nan 0.000 0.217 41 P C 0.902 178.187 177.300 -0.026 0.000 1.151 41 P CA 1.424 64.514 63.100 -0.017 0.000 0.849 41 P CB 0.274 31.963 31.700 -0.019 0.000 0.787 42 K N -0.971 119.412 120.400 -0.027 0.000 2.280 42 K HA -0.133 4.188 4.320 0.000 0.000 0.202 42 K C 1.186 177.741 176.600 -0.076 0.000 1.047 42 K CA 1.134 57.391 56.287 -0.050 0.000 0.942 42 K CB -0.439 32.045 32.500 -0.027 0.000 0.739 42 K HN 0.159 nan 8.250 nan 0.000 0.457 43 D N 0.713 121.109 120.400 -0.006 0.000 2.347 43 D HA -0.062 4.579 4.640 0.000 0.000 0.215 43 D C 1.473 177.772 176.300 -0.000 0.000 0.976 43 D CA 0.235 54.273 54.000 0.064 0.000 0.884 43 D CB 0.065 40.930 40.800 0.109 0.000 0.915 43 D HN -0.012 nan 8.370 nan 0.000 0.526 44 L N 1.198 122.407 121.223 -0.024 0.000 2.187 44 L HA -0.158 4.182 4.340 0.000 0.000 0.213 44 L C 1.985 178.857 176.870 0.004 0.000 1.100 44 L CA 1.554 56.413 54.840 0.032 0.000 0.765 44 L CB -0.329 41.754 42.059 0.040 0.000 0.904 44 L HN -0.105 nan 8.230 nan 0.000 0.437 45 K N -1.377 118.882 120.400 -0.235 0.000 2.211 45 K HA -0.194 4.126 4.320 0.000 0.000 0.204 45 K C 1.293 177.529 176.600 -0.606 0.000 1.047 45 K CA 1.699 57.700 56.287 -0.477 0.000 0.935 45 K CB -0.124 31.882 32.500 -0.824 0.000 0.728 45 K HN 0.374 nan 8.250 nan 0.000 0.452 46 F N -0.600 119.295 119.950 -0.091 0.000 2.704 46 F HA 0.258 4.785 4.527 0.000 0.000 0.304 46 F C 1.430 177.243 175.800 0.021 0.000 1.094 46 F CA -0.185 57.707 58.000 -0.180 0.000 1.275 46 F CB 0.353 39.251 39.000 -0.170 0.000 1.073 46 F HN -0.084 nan 8.300 nan 0.000 0.586 47 I N -1.964 118.763 120.570 0.262 0.000 3.790 47 I HA 0.014 4.184 4.170 0.000 0.000 0.305 47 I C -0.338 175.988 176.117 0.350 0.000 1.253 47 I CA 0.245 61.704 61.300 0.264 0.000 1.355 47 I CB 0.379 38.478 38.000 0.164 0.000 1.137 47 I HN -0.119 nan 8.210 nan 0.000 0.435 48 Y N 4.082 124.507 120.300 0.209 0.000 2.356 48 Y HA 0.193 4.743 4.550 0.000 0.000 0.334 48 Y C 1.394 177.348 175.900 0.091 0.000 0.958 48 Y CA -1.896 56.272 58.100 0.114 0.000 1.196 48 Y CB 0.609 39.102 38.460 0.055 0.000 1.137 48 Y HN 0.126 nan 8.280 nan 0.000 0.485 49 E N 2.885 122.795 120.200 -0.484 0.000 2.204 49 E HA -0.113 4.237 4.350 0.000 0.000 0.195 49 E C 1.532 177.578 176.600 -0.923 0.000 0.990 49 E CA 1.274 57.003 56.400 -1.118 0.000 0.821 49 E CB -0.591 28.596 29.700 -0.854 0.000 0.750 49 E HN 0.891 nan 8.360 nan 0.000 0.477 50 G N 1.061 108.986 108.800 -1.457 0.000 2.534 50 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 50 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 50 G C 0.860 175.293 174.900 -0.778 0.000 1.128 50 G CA 0.395 44.728 45.100 -1.279 0.000 0.784 50 G HN 0.329 nan 8.290 nan 0.000 0.542 51 S N 0.513 115.818 115.700 -0.659 0.000 2.546 51 S HA 0.162 4.632 4.470 0.000 0.000 0.290 51 S C 2.019 176.585 174.600 -0.056 0.000 1.290 51 S CA 0.470 58.614 58.200 -0.094 0.000 1.069 51 S CB 0.729 63.973 63.200 0.075 0.000 0.846 51 S HN 0.470 nan 8.310 nan 0.000 0.495 52 S N 2.872 118.558 115.700 -0.023 0.000 2.474 52 S HA -0.084 4.386 4.470 0.000 0.000 0.235 52 S C 1.167 175.768 174.600 0.002 0.000 0.997 52 S CA 1.011 59.202 58.200 -0.015 0.000 0.949 52 S CB -0.152 63.043 63.200 -0.009 0.000 0.766 52 S HN 0.782 nan 8.310 nan 0.000 0.517 53 D N 0.244 120.641 120.400 -0.007 0.000 2.350 53 D HA 0.184 4.824 4.640 0.000 0.000 0.213 53 D C 0.020 176.285 176.300 -0.058 0.000 1.031 53 D CA -0.773 53.201 54.000 -0.044 0.000 0.861 53 D CB -0.390 40.356 40.800 -0.091 0.000 0.926 53 D HN 0.385 nan 8.370 nan 0.000 0.520 54 F N 1.701 121.568 119.950 -0.139 0.000 2.439 54 F HA -0.102 4.425 4.527 0.000 0.000 0.417 54 F C 0.039 175.794 175.800 -0.076 0.000 0.957 54 F CA 0.606 58.527 58.000 -0.131 0.000 1.146 54 F CB 0.259 39.180 39.000 -0.133 0.000 0.911 54 F HN -0.263 nan 8.300 nan 0.000 0.531 55 S N 4.746 119.929 115.700 -0.862 0.000 2.627 55 S HA 0.487 4.957 4.470 0.000 0.000 0.283 55 S C -1.187 173.033 174.600 -0.633 0.000 1.127 55 S CA -0.891 57.006 58.200 -0.506 0.000 0.863 55 S CB 1.656 64.756 63.200 -0.167 0.000 1.121 55 S HN 0.865 nan 8.310 nan 0.000 0.479 56 C N 2.652 121.777 119.300 -0.291 0.000 2.350 56 C HA 0.607 5.067 4.460 0.000 0.000 0.348 56 C C 0.024 174.924 174.990 -0.150 0.000 1.260 56 C CA -0.805 58.066 59.018 -0.245 0.000 1.966 56 C CB -1.251 26.401 27.740 -0.148 0.000 2.380 56 C HN 0.810 nan 8.230 nan 0.000 0.535 57 L N 7.960 129.066 121.223 -0.195 0.000 2.499 57 L HA 0.179 4.519 4.340 0.000 0.000 0.273 57 L C -1.162 175.565 176.870 -0.240 0.000 1.195 57 L CA -0.839 53.825 54.840 -0.293 0.000 0.882 57 L CB 0.632 42.505 42.059 -0.309 0.000 1.133 57 L HN 0.594 nan 8.230 nan 0.000 0.483 58 P HA -0.219 nan 4.420 nan 0.000 0.215 58 P C 1.414 178.515 177.300 -0.331 0.000 1.163 58 P CA 1.703 64.521 63.100 -0.470 0.000 0.894 58 P CB -0.041 30.963 31.700 -1.160 0.000 0.791 59 T N -4.231 110.117 114.554 -0.342 0.000 3.139 59 T HA -0.153 4.197 4.350 0.000 0.000 0.267 59 T C 1.401 176.002 174.700 -0.164 0.000 1.164 59 T CA 0.265 62.311 62.100 -0.090 0.000 1.075 59 T CB -1.402 67.518 68.868 0.087 0.000 0.904 59 T HN -0.030 nan 8.240 nan 0.000 0.540 60 F N 2.664 122.327 119.950 -0.479 0.000 2.333 60 F HA 0.210 4.737 4.527 0.000 0.000 0.300 60 F C 2.157 177.651 175.800 -0.509 0.000 1.083 60 F CA 0.278 57.780 58.000 -0.829 0.000 1.395 60 F CB -0.760 37.861 39.000 -0.633 0.000 1.056 60 F HN 0.260 nan 8.300 nan 0.000 0.529 61 G N -0.149 108.458 108.800 -0.323 0.000 2.470 61 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 61 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 61 G C 1.711 176.426 174.900 -0.308 0.000 1.121 61 G CA 1.056 45.985 45.100 -0.284 0.000 0.766 61 G HN 0.338 nan 8.290 nan 0.000 0.553 62 V N 0.869 120.616 119.914 -0.278 0.000 2.490 62 V HA -0.101 4.020 4.120 0.000 0.000 0.250 62 V C 2.653 178.617 176.094 -0.218 0.000 1.061 62 V CA 1.181 63.369 62.300 -0.186 0.000 1.064 62 V CB -0.248 31.527 31.823 -0.079 0.000 0.670 62 V HN 0.409 nan 8.190 nan 0.000 0.461 63 I N -0.658 119.592 120.570 -0.532 0.000 2.500 63 I HA -0.160 4.010 4.170 0.000 0.000 0.252 63 I C 2.222 177.835 176.117 -0.840 0.000 1.142 63 I CA 1.348 62.246 61.300 -0.668 0.000 1.451 63 I CB -0.111 37.317 38.000 -0.954 0.000 1.093 63 I HN 0.251 nan 8.210 nan 0.000 0.430 64 I N 0.646 120.687 120.570 -0.882 0.000 2.179 64 I HA -0.216 3.954 4.170 0.000 0.000 0.242 64 I C 2.308 178.286 176.117 -0.231 0.000 1.088 64 I CA 1.773 62.662 61.300 -0.685 0.000 1.357 64 I CB -0.566 37.252 38.000 -0.304 0.000 1.051 64 I HN 0.234 nan 8.210 nan 0.000 0.409 65 G N -0.849 107.920 108.800 -0.052 0.000 3.042 65 G HA2 -0.091 3.869 3.960 0.000 0.000 0.212 65 G HA3 -0.091 3.869 3.960 0.000 0.000 0.212 65 G C 1.373 176.407 174.900 0.224 0.000 1.166 65 G CA -0.173 45.053 45.100 0.210 0.000 0.767 65 G HN 0.362 nan 8.290 nan 0.000 0.546 66 Q N 0.466 120.308 119.800 0.070 0.000 2.212 66 Q HA 0.055 4.395 4.340 0.000 0.000 0.199 66 Q C 2.197 178.065 176.000 -0.221 0.000 0.950 66 Q CA 0.664 56.425 55.803 -0.071 0.000 0.863 66 Q CB -0.140 28.592 28.738 -0.009 0.000 0.944 66 Q HN 0.419 nan 8.270 nan 0.000 0.465 67 K N 0.579 120.871 120.400 -0.180 0.000 2.444 67 K HA -0.184 4.136 4.320 0.000 0.000 0.200 67 K C 1.810 178.024 176.600 -0.643 0.000 1.045 67 K CA 1.302 57.438 56.287 -0.252 0.000 0.934 67 K CB -0.004 32.511 32.500 0.024 0.000 0.756 67 K HN 0.341 nan 8.250 nan 0.000 0.477 68 S N 0.386 115.654 115.700 -0.721 0.000 2.329 68 S HA -0.171 4.299 4.470 0.000 0.000 0.215 68 S C 1.965 176.296 174.600 -0.447 0.000 1.031 68 S CA 1.021 58.765 58.200 -0.761 0.000 0.985 68 S CB -0.394 62.558 63.200 -0.414 0.000 0.917 68 S HN 0.236 nan 8.310 nan 0.000 0.441 69 M N 0.920 120.280 119.600 -0.400 0.000 2.108 69 M HA -0.022 4.458 4.480 0.000 0.000 0.261 69 M C 0.802 176.991 176.300 -0.186 0.000 1.066 69 M CA 0.960 56.086 55.300 -0.290 0.000 1.107 69 M CB -0.667 31.736 32.600 -0.328 0.000 1.356 69 M HN 0.325 nan 8.290 nan 0.000 0.406 88 L N 1.845 123.196 121.223 0.213 0.000 2.386 88 L HA 0.552 4.893 4.340 0.000 0.000 0.271 88 L C -0.461 176.589 176.870 0.300 0.000 0.993 88 L CA -0.541 54.434 54.840 0.226 0.000 0.819 88 L CB 2.041 44.221 42.059 0.201 0.000 1.294 88 L HN 0.865 nan 8.230 nan 0.000 0.414 89 H N 2.092 121.247 119.070 0.141 0.000 2.911 89 H HA 0.174 4.730 4.556 0.000 0.000 0.273 89 H C 0.781 176.274 175.328 0.275 0.000 1.157 89 H CA -0.185 55.972 56.048 0.183 0.000 1.402 89 H CB 1.292 31.111 29.762 0.095 0.000 1.463 89 H HN 0.848 nan 8.280 nan 0.000 0.475 90 G N 3.858 112.956 108.800 0.497 0.000 2.411 90 G HA2 -0.025 3.936 3.960 0.000 0.000 0.213 90 G HA3 -0.025 3.936 3.960 0.000 0.000 0.213 90 G C 0.017 175.080 174.900 0.273 0.000 1.166 90 G CA 0.137 45.456 45.100 0.365 0.000 0.802 90 G HN 0.599 nan 8.290 nan 0.000 0.533 91 E N -1.685 118.656 120.200 0.236 0.000 2.446 91 E HA 0.584 4.934 4.350 0.000 0.000 0.276 91 E C -1.555 175.043 176.600 -0.004 0.000 0.969 91 E CA -0.786 55.577 56.400 -0.061 0.000 0.800 91 E CB 2.029 31.712 29.700 -0.028 0.000 1.341 91 E HN 0.027 nan 8.360 nan 0.000 0.460 92 Q N 0.863 120.523 119.800 -0.233 0.000 2.377 92 Q HA 0.447 4.787 4.340 0.000 0.000 0.279 92 Q C -2.298 173.594 176.000 -0.180 0.000 1.049 92 Q CA -0.807 54.856 55.803 -0.234 0.000 0.825 92 Q CB 1.712 30.148 28.738 -0.502 0.000 1.401 92 Q HN 0.591 nan 8.270 nan 0.000 0.404 93 Y N 3.447 123.552 120.300 -0.325 0.000 2.433 93 Y HA 0.711 5.261 4.550 0.000 0.000 0.337 93 Y C -2.380 173.345 175.900 -0.292 0.000 1.026 93 Y CA -1.013 56.932 58.100 -0.257 0.000 1.037 93 Y CB 1.513 39.831 38.460 -0.237 0.000 1.245 93 Y HN 0.744 nan 8.280 nan 0.000 0.443 94 L N 5.634 126.400 121.223 -0.761 0.000 2.431 94 L HA 0.630 4.970 4.340 0.000 0.000 0.266 94 L C -1.630 174.871 176.870 -0.614 0.000 0.978 94 L CA -0.412 54.129 54.840 -0.498 0.000 0.822 94 L CB 2.186 44.136 42.059 -0.182 0.000 1.310 94 L HN 0.770 nan 8.230 nan 0.000 0.409 95 E N 4.542 124.571 120.200 -0.285 0.000 2.246 95 E HA 0.487 4.838 4.350 0.000 0.000 0.266 95 E C -1.766 174.866 176.600 0.053 0.000 0.880 95 E CA -0.636 55.686 56.400 -0.129 0.000 0.762 95 E CB 1.477 31.198 29.700 0.034 0.000 1.180 95 E HN 0.727 nan 8.360 nan 0.000 0.416 96 L N 5.584 126.823 121.223 0.026 0.000 2.264 96 L HA 0.286 4.626 4.340 0.000 0.000 0.287 96 L C 0.032 176.954 176.870 0.086 0.000 1.039 96 L CA -0.573 54.339 54.840 0.120 0.000 0.829 96 L CB 0.383 42.511 42.059 0.116 0.000 1.211 96 L HN 0.739 nan 8.230 nan 0.000 0.427 97 Y N 1.494 121.847 120.300 0.088 0.000 2.439 97 Y HA 0.059 4.609 4.550 0.000 0.000 0.292 97 Y C 0.716 176.663 175.900 0.078 0.000 1.130 97 Y CA 0.575 58.727 58.100 0.088 0.000 1.254 97 Y CB 0.129 38.641 38.460 0.086 0.000 1.000 97 Y HN 0.406 nan 8.280 nan 0.000 0.554 98 K N -0.762 119.772 120.400 0.224 0.000 2.542 98 K HA 0.303 4.623 4.320 0.000 0.000 0.259 98 K C -2.997 173.683 176.600 0.134 0.000 0.932 98 K CA -2.101 54.279 56.287 0.155 0.000 0.820 98 K CB 2.159 34.747 32.500 0.147 0.000 1.345 98 K HN -0.321 nan 8.250 nan 0.000 0.432 99 P HA -0.026 nan 4.420 nan 0.000 0.262 99 P C -0.636 176.733 177.300 0.115 0.000 1.182 99 P CA 0.141 63.300 63.100 0.098 0.000 0.761 99 P CB 0.376 32.125 31.700 0.082 0.000 0.795 100 L N 6.045 127.339 121.223 0.118 0.000 2.455 100 L HA 0.191 4.531 4.340 0.000 0.000 0.272 100 L C -1.361 175.626 176.870 0.196 0.000 1.174 100 L CA -1.715 53.235 54.840 0.183 0.000 0.869 100 L CB -0.198 41.977 42.059 0.193 0.000 1.130 100 L HN 0.297 nan 8.230 nan 0.000 0.474 101 P HA 0.015 nan 4.420 nan 0.000 0.270 101 P C -0.007 177.464 177.300 0.284 0.000 1.223 101 P CA -0.491 62.730 63.100 0.202 0.000 0.785 101 P CB 0.444 32.226 31.700 0.136 0.000 0.923 102 R N 0.753 121.396 120.500 0.240 0.000 2.357 102 R HA 0.326 4.666 4.340 0.000 0.000 0.202 102 R C 0.314 176.805 176.300 0.319 0.000 1.047 102 R CA 0.287 56.607 56.100 0.367 0.000 1.034 102 R CB -0.231 30.314 30.300 0.409 0.000 0.875 102 R HN 0.509 nan 8.270 nan 0.000 0.473 103 A N -0.961 121.943 122.820 0.140 0.000 2.489 103 A HA 0.601 4.921 4.320 0.000 0.000 0.293 103 A C -0.644 176.625 177.584 -0.525 0.000 1.004 103 A CA -0.407 51.496 52.037 -0.223 0.000 0.626 103 A CB 0.736 19.680 19.000 -0.093 0.000 1.345 103 A HN 0.504 nan 8.150 nan 0.000 0.447 104 G N -0.364 107.979 108.800 -0.761 0.000 2.368 104 G HA2 0.508 4.468 3.960 0.000 0.000 0.302 104 G HA3 0.508 4.468 3.960 0.000 0.000 0.302 104 G C -1.702 172.950 174.900 -0.415 0.000 1.329 104 G CA -0.556 44.261 45.100 -0.472 0.000 0.935 104 G HN 0.786 nan 8.290 nan 0.000 0.590 105 K N -0.575 119.719 120.400 -0.176 0.000 2.259 105 K HA 0.834 5.154 4.320 0.000 0.000 0.252 105 K C -0.655 175.951 176.600 0.010 0.000 0.936 105 K CA -0.615 55.627 56.287 -0.075 0.000 0.810 105 K CB 2.179 34.647 32.500 -0.053 0.000 1.143 105 K HN 0.427 nan 8.250 nan 0.000 0.427 106 L N 1.533 122.798 121.223 0.071 0.000 2.434 106 L HA 0.494 4.834 4.340 0.000 0.000 0.260 106 L C -0.939 175.966 176.870 0.058 0.000 0.983 106 L CA -0.934 53.964 54.840 0.096 0.000 0.820 106 L CB 2.245 44.403 42.059 0.165 0.000 1.361 106 L HN 0.472 nan 8.230 nan 0.000 0.410 107 K N 1.366 121.798 120.400 0.054 0.000 2.235 107 K HA 0.655 4.975 4.320 0.000 0.000 0.266 107 K C -1.503 175.083 176.600 -0.024 0.000 0.980 107 K CA -0.369 55.920 56.287 0.002 0.000 0.849 107 K CB 1.372 33.894 32.500 0.037 0.000 1.098 107 K HN 0.663 nan 8.250 nan 0.000 0.445 108 C N 3.200 122.324 119.300 -0.293 0.000 2.493 108 C HA 0.499 4.959 4.460 0.000 0.000 0.326 108 C C -0.831 174.020 174.990 -0.232 0.000 1.200 108 C CA -0.789 57.993 59.018 -0.393 0.000 1.739 108 C CB 0.876 27.988 27.740 -1.047 0.000 2.300 108 C HN 0.827 nan 8.230 nan 0.000 0.500 109 E N 0.988 121.219 120.200 0.052 0.000 2.241 109 E HA 0.592 4.942 4.350 0.000 0.000 0.263 109 E C -0.764 175.982 176.600 0.243 0.000 0.882 109 E CA -0.156 56.343 56.400 0.166 0.000 0.769 109 E CB 1.925 31.758 29.700 0.223 0.000 1.185 109 E HN 0.827 nan 8.360 nan 0.000 0.415 110 A N 2.347 125.313 122.820 0.243 0.000 2.282 110 A HA 0.827 5.147 4.320 0.000 0.000 0.319 110 A C -0.666 177.030 177.584 0.187 0.000 1.121 110 A CA -0.555 51.619 52.037 0.229 0.000 0.836 110 A CB 1.127 20.255 19.000 0.214 0.000 1.146 110 A HN 0.370 nan 8.150 nan 0.000 0.494 111 V N 1.147 121.165 119.914 0.173 0.000 2.823 111 V HA 0.149 4.269 4.120 0.000 0.000 0.296 111 V C -0.614 175.553 176.094 0.122 0.000 1.250 111 V CA -0.621 61.766 62.300 0.145 0.000 0.939 111 V CB 1.892 33.821 31.823 0.178 0.000 1.062 111 V HN 0.720 nan 8.190 nan 0.000 0.433 112 V N 4.484 124.448 119.914 0.085 0.000 2.359 112 V HA 0.137 4.257 4.120 0.000 0.000 0.248 112 V C 1.685 177.824 176.094 0.075 0.000 1.091 112 V CA 0.897 63.238 62.300 0.068 0.000 1.103 112 V CB 0.237 32.086 31.823 0.043 0.000 1.176 112 V HN 1.132 nan 8.190 nan 0.000 0.488 113 A N 3.205 126.083 122.820 0.096 0.000 1.986 113 A HA -0.119 4.201 4.320 0.000 0.000 0.220 113 A C 1.005 178.627 177.584 0.064 0.000 1.171 113 A CA 1.904 53.998 52.037 0.095 0.000 0.640 113 A CB -0.097 18.973 19.000 0.116 0.000 0.811 113 A HN 0.825 nan 8.150 nan 0.000 0.451 114 D N -3.597 116.833 120.400 0.050 0.000 2.807 114 D HA 0.336 4.977 4.640 0.000 0.000 0.279 114 D C -2.055 174.256 176.300 0.019 0.000 1.247 114 D CA -0.245 53.774 54.000 0.031 0.000 0.749 114 D CB 1.165 41.982 40.800 0.029 0.000 1.264 114 D HN 0.049 nan 8.370 nan 0.000 0.421 115 V N 1.709 121.626 119.914 0.005 0.000 2.709 115 V HA 0.648 4.769 4.120 0.000 0.000 0.308 115 V C 0.084 176.163 176.094 -0.025 0.000 1.062 115 V CA -0.599 61.694 62.300 -0.012 0.000 0.901 115 V CB 1.805 33.621 31.823 -0.013 0.000 1.003 115 V HN 0.451 nan 8.190 nan 0.000 0.425 123 V N 6.952 126.673 119.914 -0.321 0.000 2.581 123 V HA 0.670 4.790 4.120 0.000 0.000 0.303 123 V C -0.187 175.838 176.094 -0.115 0.000 1.041 123 V CA -0.517 61.612 62.300 -0.284 0.000 0.907 123 V CB 1.855 33.520 31.823 -0.262 0.000 0.994 123 V HN 0.776 nan 8.190 nan 0.000 0.442 124 I N 5.062 125.601 120.570 -0.051 0.000 2.478 124 I HA 0.547 4.717 4.170 0.000 0.000 0.287 124 I C -1.152 174.985 176.117 0.033 0.000 1.042 124 I CA -0.539 60.756 61.300 -0.008 0.000 1.067 124 I CB 1.336 39.332 38.000 -0.005 0.000 1.233 124 I HN 0.522 nan 8.210 nan 0.000 0.431 125 I N 8.215 128.811 120.570 0.043 0.000 2.339 125 I HA 0.388 4.558 4.170 0.000 0.000 0.290 125 I C -0.380 175.792 176.117 0.092 0.000 0.994 125 I CA -0.452 60.894 61.300 0.075 0.000 1.191 125 I CB 1.728 39.766 38.000 0.063 0.000 1.343 125 I HN 0.571 nan 8.210 nan 0.000 0.458 126 M N 6.682 126.359 119.600 0.129 0.000 2.046 126 M HA 0.373 4.853 4.480 0.000 0.000 0.309 126 M C -1.464 174.960 176.300 0.207 0.000 0.935 126 M CA -0.560 54.823 55.300 0.138 0.000 0.915 126 M CB 0.953 33.600 32.600 0.078 0.000 1.474 126 M HN 0.407 nan 8.290 nan 0.000 0.415 127 D N 3.230 123.747 120.400 0.195 0.000 2.302 127 D HA 0.380 5.020 4.640 0.000 0.000 0.248 127 D C -0.904 175.480 176.300 0.141 0.000 1.094 127 D CA 0.179 54.295 54.000 0.194 0.000 0.897 127 D CB 2.396 43.337 40.800 0.234 0.000 1.200 127 D HN 0.480 nan 8.370 nan 0.000 0.429 128 V N 3.378 123.316 119.914 0.040 0.000 2.612 128 V HA 0.358 4.478 4.120 0.000 0.000 0.301 128 V C -1.886 174.139 176.094 -0.114 0.000 1.059 128 V CA -0.596 61.755 62.300 0.085 0.000 0.886 128 V CB 0.841 32.799 31.823 0.225 0.000 1.007 128 V HN 0.356 nan 8.190 nan 0.000 0.426 129 Y N 3.529 123.874 120.300 0.074 0.000 2.342 129 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 129 Y C 0.779 176.522 175.900 -0.262 0.000 1.067 129 Y CA -0.495 57.517 58.100 -0.146 0.000 1.128 129 Y CB 2.239 40.527 38.460 -0.287 0.000 1.200 129 Y HN 0.660 nan 8.280 nan 0.000 0.464 130 S N 3.106 118.655 115.700 -0.251 0.000 2.498 130 S HA 0.566 5.036 4.470 0.000 0.000 0.317 130 S C -1.383 173.027 174.600 -0.317 0.000 1.090 130 S CA -0.838 57.252 58.200 -0.184 0.000 1.089 130 S CB 0.208 63.374 63.200 -0.057 0.000 0.997 130 S HN 0.424 nan 8.310 nan 0.000 0.470 131 Y N 0.510 120.817 120.300 0.012 0.000 2.528 131 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 131 Y C 0.774 176.683 175.900 0.016 0.000 1.093 131 Y CA -1.207 56.897 58.100 0.007 0.000 1.134 131 Y CB 1.571 40.021 38.460 -0.017 0.000 1.253 131 Y HN 0.520 nan 8.280 nan 0.000 0.478 132 S N 1.940 117.747 115.700 0.179 0.000 2.130 132 S HA 0.552 5.022 4.470 0.000 0.000 0.165 132 S C -1.014 173.640 174.600 0.090 0.000 1.677 132 S CA -0.174 58.091 58.200 0.109 0.000 1.227 132 S CB -0.776 62.477 63.200 0.089 0.000 1.115 132 S HN 0.746 nan 8.310 nan 0.000 0.452 133 E N 0.868 121.114 120.200 0.077 0.000 6.246 133 E HA -0.161 4.189 4.350 0.000 0.000 0.348 133 E C 0.227 176.852 176.600 0.041 0.000 1.404 133 E CA 0.547 56.968 56.400 0.036 0.000 2.515 133 E CB -0.595 29.122 29.700 0.028 0.000 1.647 133 E HN 0.364 nan 8.360 nan 0.000 0.458 134 K N 0.933 121.336 120.400 0.005 0.000 2.519 134 K HA -0.076 4.245 4.320 0.000 0.000 0.196 134 K C 0.262 176.908 176.600 0.076 0.000 1.041 134 K CA 1.398 57.672 56.287 -0.022 0.000 0.954 134 K CB -0.065 32.412 32.500 -0.038 0.000 0.774 134 K HN 0.318 nan 8.250 nan 0.000 0.480 135 E N 0.822 121.095 120.200 0.123 0.000 2.289 135 E HA 0.046 4.396 4.350 0.000 0.000 0.278 135 E C -1.081 175.645 176.600 0.210 0.000 1.032 135 E CA -0.645 55.842 56.400 0.145 0.000 0.854 135 E CB 0.615 30.373 29.700 0.096 0.000 1.046 135 E HN 0.036 nan 8.360 nan 0.000 0.409 136 L N 5.954 127.253 121.223 0.125 0.000 2.319 136 L HA 0.235 4.575 4.340 0.000 0.000 0.280 136 L C 0.029 176.828 176.870 -0.120 0.000 1.099 136 L CA 0.412 55.157 54.840 -0.158 0.000 0.828 136 L CB 0.700 42.539 42.059 -0.367 0.000 1.150 136 L HN 0.822 nan 8.230 nan 0.000 0.442 137 I N 3.147 123.651 120.570 -0.110 0.000 2.899 137 I HA 0.080 4.250 4.170 0.000 0.000 0.257 137 I C 0.334 176.543 176.117 0.153 0.000 1.115 137 I CA 0.543 61.877 61.300 0.057 0.000 1.451 137 I CB 0.406 38.456 38.000 0.083 0.000 1.251 137 I HN 0.734 nan 8.210 nan 0.000 0.456 138 C N -1.352 117.994 119.300 0.076 0.000 2.994 138 C HA 0.571 5.031 4.460 0.000 0.000 0.304 138 C C -0.467 174.618 174.990 0.160 0.000 1.273 138 C CA -0.701 58.436 59.018 0.198 0.000 1.537 138 C CB 1.309 29.114 27.740 0.110 0.000 2.001 138 C HN 0.424 nan 8.230 nan 0.000 0.471 139 H N 1.938 121.092 119.070 0.140 0.000 2.609 139 H HA 0.514 5.070 4.556 0.000 0.000 0.344 139 H C -1.247 174.073 175.328 -0.014 0.000 1.040 139 H CA -0.321 55.718 56.048 -0.014 0.000 1.216 139 H CB 1.086 30.965 29.762 0.195 0.000 1.529 139 H HN 0.797 nan 8.280 nan 0.000 0.519 140 N N 3.848 122.483 118.700 -0.109 0.000 2.321 140 N HA 0.095 4.835 4.740 0.000 0.000 0.299 140 N C -1.177 174.204 175.510 -0.215 0.000 1.048 140 N CA -0.504 52.404 53.050 -0.238 0.000 0.836 140 N CB 2.643 41.067 38.487 -0.106 0.000 1.269 140 N HN 0.649 nan 8.380 nan 0.000 0.486 141 Q N 2.706 122.355 119.800 -0.252 0.000 2.464 141 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 141 Q C -1.394 174.582 176.000 -0.041 0.000 1.020 141 Q CA -0.561 55.208 55.803 -0.056 0.000 0.716 141 Q CB 0.449 29.131 28.738 -0.093 0.000 1.230 141 Q HN 0.392 nan 8.270 nan 0.000 0.494 142 F N 1.057 121.018 119.950 0.018 0.000 2.438 142 F HA 0.211 4.738 4.527 0.000 0.000 0.356 142 F C 0.840 176.674 175.800 0.057 0.000 1.099 142 F CA -0.247 57.772 58.000 0.030 0.000 1.185 142 F CB 1.625 40.562 39.000 -0.105 0.000 1.115 142 F HN 0.251 nan 8.300 nan 0.000 0.526 143 S N 5.739 121.614 115.700 0.292 0.000 2.423 143 S HA 0.573 5.043 4.470 0.000 0.000 0.317 143 S C -0.667 174.110 174.600 0.296 0.000 1.065 143 S CA -0.687 57.653 58.200 0.234 0.000 1.111 143 S CB -0.307 63.010 63.200 0.193 0.000 0.968 143 S HN 0.528 nan 8.310 nan 0.000 0.474 144 L N 5.123 126.465 121.223 0.198 0.000 2.289 144 L HA 0.582 4.922 4.340 0.000 0.000 0.285 144 L C -0.289 176.695 176.870 0.190 0.000 1.049 144 L CA -0.736 54.217 54.840 0.188 0.000 0.804 144 L CB 0.940 43.048 42.059 0.083 0.000 1.195 144 L HN 0.544 nan 8.230 nan 0.000 0.428 145 F N 3.183 123.199 119.950 0.110 0.000 2.440 145 F HA 0.748 5.275 4.527 0.000 0.000 0.328 145 F C -0.333 175.507 175.800 0.067 0.000 1.070 145 F CA -0.330 57.722 58.000 0.087 0.000 1.011 145 F CB 1.642 40.700 39.000 0.097 0.000 1.226 145 F HN 0.250 nan 8.300 nan 0.000 0.491 159 D N 0.683 121.089 120.400 0.010 0.000 2.369 159 D HA 0.163 4.803 4.640 0.000 0.000 0.211 159 D C 0.417 176.725 176.300 0.014 0.000 1.077 159 D CA -0.166 53.840 54.000 0.010 0.000 0.842 159 D CB 0.150 40.956 40.800 0.011 0.000 0.947 159 D HN 0.505 nan 8.370 nan 0.000 0.509 160 K N 0.875 121.287 120.400 0.019 0.000 2.440 160 K HA 0.214 4.534 4.320 0.000 0.000 0.206 160 K C -0.000 176.614 176.600 0.024 0.000 1.025 160 K CA -0.207 56.099 56.287 0.031 0.000 1.135 160 K CB 2.073 34.600 32.500 0.045 0.000 0.856 160 K HN -0.034 nan 8.250 nan 0.000 0.502 161 V N 1.539 121.454 119.914 0.002 0.000 2.547 161 V HA 0.253 4.374 4.120 0.000 0.000 0.299 161 V C -0.828 175.226 176.094 -0.067 0.000 1.040 161 V CA -0.900 61.388 62.300 -0.019 0.000 0.913 161 V CB 1.406 33.228 31.823 -0.002 0.000 0.992 161 V HN 0.037 nan 8.190 nan 0.000 0.449 162 K N 5.759 126.070 120.400 -0.147 0.000 2.171 162 K HA 0.280 4.601 4.320 0.000 0.000 0.274 162 K C -0.415 176.140 176.600 -0.075 0.000 1.110 162 K CA -0.063 56.079 56.287 -0.241 0.000 0.952 162 K CB 0.728 32.798 32.500 -0.717 0.000 1.309 162 K HN 0.602 nan 8.250 nan 0.000 0.414 163 V N 2.306 122.212 119.914 -0.014 0.000 2.788 163 V HA -0.026 4.094 4.120 0.000 0.000 0.307 163 V C 1.175 177.323 176.094 0.089 0.000 1.069 163 V CA -0.318 61.999 62.300 0.030 0.000 1.173 163 V CB 0.391 32.229 31.823 0.024 0.000 0.925 163 V HN 0.726 nan 8.190 nan 0.000 0.492 164 A N 4.766 127.620 122.820 0.058 0.000 2.280 164 A HA 0.695 5.015 4.320 0.000 0.000 0.268 164 A C -0.308 177.334 177.584 0.096 0.000 1.111 164 A CA -0.383 51.694 52.037 0.067 0.000 0.814 164 A CB 0.646 19.640 19.000 -0.011 0.000 1.093 164 A HN 0.801 nan 8.150 nan 0.000 0.498 165 V N -0.171 119.813 119.914 0.117 0.000 2.760 165 V HA 0.591 4.711 4.120 0.000 0.000 0.309 165 V C 0.473 176.586 176.094 0.031 0.000 1.077 165 V CA -0.445 61.903 62.300 0.079 0.000 0.910 165 V CB 1.344 33.220 31.823 0.088 0.000 1.008 165 V HN 1.312 nan 8.190 nan 0.000 0.424 166 A N 4.976 127.777 122.820 -0.031 0.000 2.462 166 A HA 0.620 4.940 4.320 0.000 0.000 0.243 166 A C 0.161 177.625 177.584 -0.199 0.000 1.076 166 A CA -0.173 51.798 52.037 -0.109 0.000 0.773 166 A CB 0.049 18.977 19.000 -0.121 0.000 1.010 166 A HN 1.059 nan 8.150 nan 0.000 0.493 167 I N -0.012 120.359 120.570 -0.332 0.000 2.720 167 I HA 0.477 4.647 4.170 0.000 0.000 0.287 167 I C -2.387 173.266 176.117 -0.774 0.000 1.090 167 I CA -2.012 58.892 61.300 -0.660 0.000 1.384 167 I CB 0.235 37.661 38.000 -0.956 0.000 1.420 167 I HN 0.300 nan 8.210 nan 0.000 0.575 168 P HA 0.010 nan 4.420 nan 0.000 0.267 168 P C -0.699 176.279 177.300 -0.537 0.000 1.200 168 P CA -0.007 62.660 63.100 -0.720 0.000 0.772 168 P CB 0.278 31.575 31.700 -0.673 0.000 0.855 169 N N 3.730 122.262 118.700 -0.280 0.000 3.188 169 N HA 0.094 4.834 4.740 0.000 0.000 0.279 169 N C -0.522 174.959 175.510 -0.048 0.000 1.213 169 N CA -0.225 52.733 53.050 -0.154 0.000 1.138 169 N CB -0.659 37.760 38.487 -0.113 0.000 1.417 169 N HN 0.414 nan 8.380 nan 0.000 0.526 170 R N 0.057 120.582 120.500 0.041 0.000 2.709 170 R HA 0.439 4.779 4.340 0.000 0.000 0.270 170 R C -3.195 173.315 176.300 0.349 0.000 1.038 170 R CA -1.172 55.018 56.100 0.150 0.000 0.872 170 R CB 0.460 30.838 30.300 0.131 0.000 1.259 170 R HN -0.017 nan 8.270 nan 0.000 0.473 171 P HA 0.124 nan 4.420 nan 0.000 0.266 171 P C -2.395 174.990 177.300 0.141 0.000 1.195 171 P CA -0.870 62.351 63.100 0.201 0.000 0.768 171 P CB -0.182 31.568 31.700 0.084 0.000 0.838 172 P HA -0.014 nan 4.420 nan 0.000 0.266 172 P C 0.656 177.673 177.300 -0.472 0.000 1.193 172 P CA 0.437 62.940 63.100 -0.995 0.000 0.770 172 P CB 0.295 31.420 31.700 -0.959 0.000 0.836 173 D N 0.722 120.867 120.400 -0.426 0.000 2.234 173 D HA 0.093 4.733 4.640 0.000 0.000 0.205 173 D C 0.575 176.848 176.300 -0.044 0.000 0.962 173 D CA 1.187 55.129 54.000 -0.097 0.000 0.855 173 D CB 0.282 41.116 40.800 0.056 0.000 0.951 173 D HN 0.429 nan 8.370 nan 0.000 0.500 174 A N -0.211 122.551 122.820 -0.097 0.000 2.605 174 A HA 0.507 4.827 4.320 0.000 0.000 0.294 174 A C -1.695 175.827 177.584 -0.103 0.000 1.062 174 A CA -0.611 51.394 52.037 -0.054 0.000 0.682 174 A CB 1.925 20.938 19.000 0.021 0.000 1.278 174 A HN -0.019 nan 8.150 nan 0.000 0.410 175 V N 2.695 122.559 119.914 -0.084 0.000 2.610 175 V HA 0.710 4.830 4.120 0.000 0.000 0.298 175 V C -1.663 174.407 176.094 -0.040 0.000 1.067 175 V CA -0.473 61.784 62.300 -0.071 0.000 0.894 175 V CB 1.102 32.869 31.823 -0.093 0.000 1.015 175 V HN 0.872 nan 8.190 nan 0.000 0.432 176 L N 5.898 127.108 121.223 -0.022 0.000 2.334 176 L HA 0.789 5.129 4.340 0.000 0.000 0.276 176 L C 0.499 177.368 176.870 -0.000 0.000 1.014 176 L CA -0.520 54.310 54.840 -0.016 0.000 0.815 176 L CB 2.255 44.303 42.059 -0.019 0.000 1.268 176 L HN 0.817 nan 8.230 nan 0.000 0.428 177 T N -2.003 112.551 114.554 0.001 0.000 2.925 177 T HA 0.631 4.981 4.350 0.000 0.000 0.285 177 T C -0.812 173.903 174.700 0.024 0.000 1.021 177 T CA -0.774 61.330 62.100 0.007 0.000 1.042 177 T CB 2.011 70.879 68.868 -0.001 0.000 1.037 177 T HN 0.498 nan 8.240 nan 0.000 0.481 178 D N 0.680 121.093 120.400 0.022 0.000 2.896 178 D HA 0.438 5.078 4.640 0.000 0.000 0.241 178 D C -0.969 175.325 176.300 -0.010 0.000 1.188 178 D CA -0.424 53.612 54.000 0.062 0.000 0.879 178 D CB 1.886 42.805 40.800 0.199 0.000 1.553 178 D HN 0.556 nan 8.370 nan 0.000 0.515 179 T N 1.891 116.460 114.554 0.025 0.000 2.728 179 T HA 0.348 4.698 4.350 0.000 0.000 0.296 179 T C 0.135 174.827 174.700 -0.013 0.000 0.940 179 T CA -0.380 61.715 62.100 -0.008 0.000 1.013 179 T CB 0.845 69.721 68.868 0.013 0.000 0.912 179 T HN 0.179 nan 8.240 nan 0.000 0.484 180 T N 3.070 117.564 114.554 -0.099 0.000 2.913 180 T HA 0.280 4.630 4.350 0.000 0.000 0.297 180 T C 0.709 175.401 174.700 -0.013 0.000 1.029 180 T CA -0.288 61.748 62.100 -0.108 0.000 1.104 180 T CB 1.026 69.771 68.868 -0.206 0.000 0.964 180 T HN 0.574 nan 8.240 nan 0.000 0.532 181 S N 1.249 116.966 115.700 0.030 0.000 2.601 181 S HA 0.214 4.684 4.470 0.000 0.000 0.271 181 S C 1.258 175.877 174.600 0.031 0.000 1.305 181 S CA -0.825 57.397 58.200 0.037 0.000 1.022 181 S CB 0.386 63.618 63.200 0.054 0.000 0.940 181 S HN 0.537 nan 8.310 nan 0.000 0.525 182 L N 3.365 124.607 121.223 0.032 0.000 2.353 182 L HA 0.117 4.457 4.340 0.000 0.000 0.220 182 L C 1.481 178.378 176.870 0.046 0.000 1.133 182 L CA 1.555 56.417 54.840 0.037 0.000 0.798 182 L CB -0.593 41.486 42.059 0.033 0.000 0.922 182 L HN 0.663 nan 8.230 nan 0.000 0.445 183 N N -1.716 117.012 118.700 0.047 0.000 2.204 183 N HA -0.023 4.717 4.740 0.000 0.000 0.219 183 N C 1.243 176.790 175.510 0.061 0.000 1.151 183 N CA -0.052 53.031 53.050 0.054 0.000 0.867 183 N CB 0.760 39.277 38.487 0.049 0.000 1.043 183 N HN 0.247 nan 8.380 nan 0.000 0.516 184 Q N 1.957 121.794 119.800 0.061 0.000 2.062 184 Q HA -0.115 4.225 4.340 0.000 0.000 0.209 184 Q C 1.982 178.034 176.000 0.086 0.000 0.996 184 Q CA 2.340 58.188 55.803 0.074 0.000 0.859 184 Q CB -0.347 28.423 28.738 0.054 0.000 0.920 184 Q HN 0.404 nan 8.270 nan 0.000 0.415 185 A N -0.168 122.710 122.820 0.096 0.000 1.902 185 A HA -0.055 4.265 4.320 0.000 0.000 0.217 185 A C 2.253 179.926 177.584 0.148 0.000 1.181 185 A CA 1.888 54.029 52.037 0.173 0.000 0.623 185 A CB -1.130 17.980 19.000 0.182 0.000 0.818 185 A HN 0.502 nan 8.150 nan 0.000 0.443 186 A N -0.858 122.022 122.820 0.101 0.000 1.978 186 A HA -0.017 4.304 4.320 0.000 0.000 0.220 186 A C 2.103 179.703 177.584 0.026 0.000 1.170 186 A CA 1.806 53.888 52.037 0.074 0.000 0.636 186 A CB -0.423 18.620 19.000 0.072 0.000 0.810 186 A HN 0.672 nan 8.150 nan 0.000 0.448 187 L N -2.577 118.660 121.223 0.024 0.000 2.145 187 L HA 0.105 4.445 4.340 0.000 0.000 0.201 187 L C 2.207 179.031 176.870 -0.077 0.000 1.075 187 L CA 1.716 56.549 54.840 -0.011 0.000 0.773 187 L CB -0.836 41.233 42.059 0.017 0.000 0.936 187 L HN 0.428 nan 8.230 nan 0.000 0.451 188 Y N 1.650 121.834 120.300 -0.193 0.000 2.207 188 Y HA -0.274 4.276 4.550 0.000 0.000 0.287 188 Y C 2.674 178.294 175.900 -0.466 0.000 1.156 188 Y CA 2.268 60.174 58.100 -0.323 0.000 1.182 188 Y CB -0.273 37.941 38.460 -0.410 0.000 0.979 188 Y HN 0.352 nan 8.280 nan 0.000 0.521 189 R N 0.105 120.310 120.500 -0.491 0.000 2.152 189 R HA -0.146 4.194 4.340 0.000 0.000 0.232 189 R C 1.732 177.458 176.300 -0.958 0.000 1.117 189 R CA 1.796 57.522 56.100 -0.623 0.000 0.981 189 R CB -1.197 28.965 30.300 -0.230 0.000 0.870 189 R HN 0.407 nan 8.270 nan 0.000 0.451 190 L N 1.205 122.023 121.223 -0.674 0.000 2.549 190 L HA -0.027 4.313 4.340 0.000 0.000 0.230 190 L C 1.247 177.871 176.870 -0.409 0.000 1.162 190 L CA 0.636 55.141 54.840 -0.558 0.000 0.834 190 L CB -0.161 41.786 42.059 -0.186 0.000 0.947 190 L HN 0.213 nan 8.230 nan 0.000 0.452 191 S N -0.710 114.680 115.700 -0.516 0.000 2.597 191 S HA 0.308 4.779 4.470 0.000 0.000 0.224 191 S C 1.290 175.702 174.600 -0.313 0.000 0.955 191 S CA 0.603 58.609 58.200 -0.324 0.000 0.933 191 S CB 0.590 63.573 63.200 -0.362 0.000 0.788 191 S HN 0.693 nan 8.310 nan 0.000 0.488 192 G N 1.573 110.104 108.800 -0.448 0.000 2.909 192 G HA2 -0.175 3.786 3.960 0.000 0.000 0.198 192 G HA3 -0.175 3.786 3.960 0.000 0.000 0.198 192 G C -0.203 174.524 174.900 -0.288 0.000 1.124 192 G CA -0.315 44.651 45.100 -0.224 0.000 0.796 192 G HN 0.445 nan 8.290 nan 0.000 0.489 193 D N 0.832 121.033 120.400 -0.332 0.000 2.402 193 D HA 0.346 4.986 4.640 0.000 0.000 0.235 193 D C 0.366 176.617 176.300 -0.082 0.000 1.226 193 D CA -0.542 53.418 54.000 -0.067 0.000 0.918 193 D CB -0.047 40.837 40.800 0.139 0.000 1.043 193 D HN 0.414 nan 8.370 nan 0.000 0.506 194 W N 2.313 123.660 121.300 0.079 0.000 3.388 194 W HA 0.137 4.798 4.660 0.001 0.000 0.324 194 W C 1.089 177.617 176.519 0.014 0.000 1.250 194 W CA -0.867 56.517 57.345 0.065 0.000 1.809 194 W CB -0.459 29.012 29.460 0.018 0.000 1.083 194 W HN 0.275 nan 8.180 nan 0.000 0.685 195 N N 2.357 121.151 118.700 0.156 0.000 2.294 195 N HA -0.101 4.639 4.740 0.000 0.000 0.263 195 N C -1.501 173.879 175.510 -0.217 0.000 1.281 195 N CA -0.173 52.824 53.050 -0.087 0.000 0.846 195 N CB 1.190 39.588 38.487 -0.149 0.000 1.061 195 N HN -0.049 nan 8.380 nan 0.000 0.478 196 P HA -0.119 nan 4.420 nan 0.000 0.221 196 P C 1.482 178.534 177.300 -0.413 0.000 1.145 196 P CA 0.362 63.239 63.100 -0.372 0.000 0.795 196 P CB 0.196 31.599 31.700 -0.494 0.000 0.775 197 L N -0.599 120.224 121.223 -0.667 0.000 2.189 197 L HA -0.178 4.162 4.340 0.000 0.000 0.214 197 L C 1.522 178.043 176.870 -0.582 0.000 1.097 197 L CA 2.018 56.521 54.840 -0.563 0.000 0.764 197 L CB -1.085 40.550 42.059 -0.708 0.000 0.900 197 L HN 0.176 nan 8.230 nan 0.000 0.436 198 H N -2.022 116.878 119.070 -0.285 0.000 2.529 198 H HA 0.262 4.818 4.556 0.000 0.000 0.277 198 H C 1.541 176.812 175.328 -0.095 0.000 1.004 198 H CA 0.889 56.774 56.048 -0.273 0.000 1.167 198 H CB 1.064 30.508 29.762 -0.529 0.000 1.445 198 H HN 0.472 nan 8.280 nan 0.000 0.554 199 I N -0.338 120.242 120.570 0.018 0.000 5.119 199 I HA 0.000 4.171 4.170 0.000 0.000 0.327 199 I C -0.647 175.508 176.117 0.063 0.000 1.185 199 I CA 0.017 61.356 61.300 0.065 0.000 1.452 199 I CB 1.086 39.146 38.000 0.100 0.000 1.617 199 I HN -0.119 nan 8.210 nan 0.000 0.531 200 D N 2.414 122.848 120.400 0.056 0.000 2.336 200 D HA 0.203 4.844 4.640 0.000 0.000 0.249 200 D C -1.744 174.623 176.300 0.112 0.000 1.213 200 D CA -2.041 52.014 54.000 0.091 0.000 0.870 200 D CB 1.669 42.539 40.800 0.118 0.000 1.076 200 D HN 0.035 nan 8.370 nan 0.000 0.483 201 P HA -0.179 nan 4.420 nan 0.000 0.217 201 P C 0.705 178.071 177.300 0.110 0.000 1.148 201 P CA 0.985 64.143 63.100 0.098 0.000 0.834 201 P CB 0.211 31.957 31.700 0.076 0.000 0.783 202 N N -1.189 117.579 118.700 0.114 0.000 2.081 202 N HA -0.124 4.616 4.740 0.000 0.000 0.191 202 N C 1.592 177.180 175.510 0.130 0.000 1.053 202 N CA 0.967 54.077 53.050 0.099 0.000 0.846 202 N CB -1.357 37.181 38.487 0.084 0.000 1.032 202 N HN 0.053 nan 8.380 nan 0.000 0.431 203 F N 2.356 122.323 119.950 0.030 0.000 2.147 203 F HA -0.238 4.289 4.527 0.000 0.000 0.301 203 F C 2.282 178.108 175.800 0.043 0.000 1.084 203 F CA 1.074 59.089 58.000 0.026 0.000 1.268 203 F CB -0.586 38.420 39.000 0.010 0.000 1.009 203 F HN 0.077 nan 8.300 nan 0.000 0.486 204 A N 0.087 123.105 122.820 0.331 0.000 1.837 204 A HA -0.305 4.015 4.320 0.000 0.000 0.216 204 A C 2.441 180.190 177.584 0.275 0.000 1.210 204 A CA 3.206 55.409 52.037 0.276 0.000 0.632 204 A CB -1.649 17.464 19.000 0.188 0.000 0.843 204 A HN 0.514 nan 8.150 nan 0.000 0.448 205 S N 0.728 116.536 115.700 0.179 0.000 2.359 205 S HA -0.193 4.277 4.470 0.000 0.000 0.222 205 S C 1.690 176.322 174.600 0.054 0.000 1.038 205 S CA 1.761 60.030 58.200 0.115 0.000 1.051 205 S CB -1.290 61.953 63.200 0.071 0.000 0.944 205 S HN 0.461 nan 8.310 nan 0.000 0.433 206 L N 1.114 122.339 121.223 0.004 0.000 2.661 206 L HA -0.022 4.318 4.340 0.000 0.000 0.236 206 L C 2.308 179.124 176.870 -0.091 0.000 1.176 206 L CA 0.794 55.589 54.840 -0.076 0.000 0.836 206 L CB -0.925 41.040 42.059 -0.157 0.000 0.960 206 L HN 0.566 nan 8.230 nan 0.000 0.455 207 A N -0.830 121.996 122.820 0.009 0.000 2.419 207 A HA 0.507 4.828 4.320 0.000 0.000 0.233 207 A C 1.427 179.006 177.584 -0.008 0.000 1.217 207 A CA 0.536 52.609 52.037 0.059 0.000 0.944 207 A CB 0.585 19.748 19.000 0.272 0.000 1.025 207 A HN 0.398 nan 8.150 nan 0.000 0.524 208 G N -1.176 107.592 108.800 -0.054 0.000 2.173 208 G HA2 -0.114 3.846 3.960 0.000 0.000 0.174 208 G HA3 -0.114 3.846 3.960 0.000 0.000 0.174 208 G C -0.483 174.149 174.900 -0.446 0.000 1.025 208 G CA -0.227 44.730 45.100 -0.239 0.000 0.706 208 G HN 0.317 nan 8.290 nan 0.000 0.499 209 F N 0.415 120.400 119.950 0.059 0.000 2.539 209 F HA 0.445 4.972 4.527 0.000 0.000 0.318 209 F C 0.998 176.865 175.800 0.110 0.000 1.135 209 F CA -1.051 57.009 58.000 0.100 0.000 0.915 209 F CB 1.695 40.755 39.000 0.100 0.000 1.176 209 F HN 0.031 nan 8.300 nan 0.000 0.440 210 D N 2.289 122.879 120.400 0.316 0.000 2.170 210 D HA -0.193 4.447 4.640 0.000 0.000 0.193 210 D C 0.175 176.575 176.300 0.167 0.000 1.004 210 D CA 1.773 55.873 54.000 0.167 0.000 0.860 210 D CB 0.409 41.246 40.800 0.062 0.000 0.931 210 D HN 0.706 nan 8.370 nan 0.000 0.448 211 K N -1.612 118.953 120.400 0.275 0.000 2.615 211 K HA 0.483 4.803 4.320 0.000 0.000 0.291 211 K C -3.068 173.685 176.600 0.255 0.000 1.017 211 K CA -1.601 54.814 56.287 0.214 0.000 0.882 211 K CB 1.034 33.614 32.500 0.133 0.000 1.522 211 K HN -0.340 nan 8.250 nan 0.000 0.412 212 P HA -0.018 nan 4.420 nan 0.000 0.264 212 P C -0.529 176.756 177.300 -0.026 0.000 1.179 212 P CA 0.053 63.170 63.100 0.028 0.000 0.763 212 P CB 0.219 31.944 31.700 0.041 0.000 0.806 213 I N -0.164 120.248 120.570 -0.263 0.000 2.607 213 I HA 0.519 4.690 4.170 0.000 0.000 0.305 213 I C -0.334 175.703 176.117 -0.134 0.000 0.995 213 I CA -1.521 59.538 61.300 -0.401 0.000 1.148 213 I CB 1.303 38.832 38.000 -0.786 0.000 1.323 213 I HN 0.045 nan 8.210 nan 0.000 0.461 214 L N 3.710 124.815 121.223 -0.197 0.000 2.439 214 L HA 0.292 4.633 4.340 0.000 0.000 0.269 214 L C -0.087 176.630 176.870 -0.255 0.000 1.179 214 L CA 0.400 55.156 54.840 -0.139 0.000 0.828 214 L CB 0.065 42.030 42.059 -0.158 0.000 1.106 214 L HN 0.515 nan 8.230 nan 0.000 0.467 215 H N 3.021 121.747 119.070 -0.572 0.000 2.928 215 H HA 0.159 4.715 4.556 0.000 0.000 0.338 215 H C 1.231 176.290 175.328 -0.447 0.000 1.047 215 H CA 0.700 56.347 56.048 -0.669 0.000 1.435 215 H CB 0.546 30.000 29.762 -0.513 0.000 1.428 215 H HN 0.798 nan 8.280 nan 0.000 0.590 216 G N 2.745 111.319 108.800 -0.376 0.000 2.440 216 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 216 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 216 G C 1.500 176.164 174.900 -0.392 0.000 1.154 216 G CA 0.503 45.219 45.100 -0.641 0.000 0.767 216 G HN 0.598 nan 8.290 nan 0.000 0.552 217 L N -0.115 120.936 121.223 -0.287 0.000 2.265 217 L HA -0.072 4.268 4.340 0.000 0.000 0.215 217 L C 2.904 179.770 176.870 -0.006 0.000 1.117 217 L CA 0.409 55.260 54.840 0.018 0.000 0.782 217 L CB -0.364 41.778 42.059 0.138 0.000 0.914 217 L HN 0.430 nan 8.230 nan 0.000 0.441 218 C N -0.309 118.720 119.300 -0.451 0.000 2.500 218 C HA -0.125 4.336 4.460 0.000 0.000 0.279 218 C C 2.948 177.891 174.990 -0.078 0.000 1.288 218 C CA 1.445 60.017 59.018 -0.744 0.000 1.710 218 C CB -0.545 26.586 27.740 -1.016 0.000 2.052 218 C HN 0.515 nan 8.230 nan 0.000 0.488 219 T N 0.701 115.238 114.554 -0.029 0.000 2.720 219 T HA -0.179 4.172 4.350 0.000 0.000 0.268 219 T C 1.430 176.273 174.700 0.237 0.000 1.037 219 T CA 1.928 64.063 62.100 0.059 0.000 1.144 219 T CB -0.630 68.258 68.868 0.034 0.000 0.864 219 T HN 0.626 nan 8.240 nan 0.000 0.444 220 F N 2.217 122.256 119.950 0.149 0.000 2.065 220 F HA -0.101 4.426 4.527 0.000 0.000 0.298 220 F C 2.444 178.310 175.800 0.111 0.000 1.112 220 F CA 1.601 59.726 58.000 0.208 0.000 1.212 220 F CB -0.962 38.208 39.000 0.284 0.000 0.975 220 F HN 0.177 nan 8.300 nan 0.000 0.476 221 G N -0.469 108.422 108.800 0.150 0.000 2.446 221 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 221 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 221 G C 1.634 176.418 174.900 -0.194 0.000 1.168 221 G CA 1.041 46.106 45.100 -0.058 0.000 0.771 221 G HN 0.397 nan 8.290 nan 0.000 0.551 222 F N 1.637 121.459 119.950 -0.214 0.000 2.011 222 F HA -0.133 4.394 4.527 0.000 0.000 0.296 222 F C 3.241 178.910 175.800 -0.219 0.000 1.144 222 F CA 1.951 59.833 58.000 -0.198 0.000 1.185 222 F CB -0.712 38.203 39.000 -0.142 0.000 0.961 222 F HN 0.098 nan 8.300 nan 0.000 0.485 223 S N -0.084 115.625 115.700 0.015 0.000 2.365 223 S HA -0.288 4.182 4.470 0.000 0.000 0.225 223 S C 2.248 176.572 174.600 -0.459 0.000 1.039 223 S CA 1.244 59.321 58.200 -0.205 0.000 1.033 223 S CB -0.933 62.174 63.200 -0.155 0.000 0.887 223 S HN 0.428 nan 8.310 nan 0.000 0.447 224 A N 1.504 124.022 122.820 -0.504 0.000 1.908 224 A HA -0.148 4.172 4.320 0.000 0.000 0.218 224 A C 2.092 179.522 177.584 -0.258 0.000 1.181 224 A CA 1.710 53.482 52.037 -0.443 0.000 0.627 224 A CB -0.583 18.120 19.000 -0.495 0.000 0.818 224 A HN 0.445 nan 8.150 nan 0.000 0.445 225 R N -1.001 119.318 120.500 -0.301 0.000 2.096 225 R HA -0.143 4.197 4.340 0.000 0.000 0.235 225 R C 2.308 178.492 176.300 -0.192 0.000 1.127 225 R CA 1.284 57.200 56.100 -0.307 0.000 0.968 225 R CB -0.141 29.921 30.300 -0.396 0.000 0.861 225 R HN 0.326 nan 8.270 nan 0.000 0.440 226 R N -0.032 120.372 120.500 -0.161 0.000 2.066 226 R HA -0.050 4.290 4.340 0.000 0.000 0.232 226 R C 2.294 178.561 176.300 -0.056 0.000 1.131 226 R CA 1.014 57.057 56.100 -0.095 0.000 0.955 226 R CB -0.974 29.283 30.300 -0.072 0.000 0.851 226 R HN 0.151 nan 8.270 nan 0.000 0.432 227 V N 2.073 121.933 119.914 -0.090 0.000 2.332 227 V HA -0.252 3.868 4.120 0.000 0.000 0.248 227 V C 2.479 178.637 176.094 0.107 0.000 1.055 227 V CA 1.763 64.076 62.300 0.023 0.000 1.038 227 V CB -0.667 31.070 31.823 -0.144 0.000 0.651 227 V HN 0.181 nan 8.190 nan 0.000 0.450 228 L N 0.832 122.115 121.223 0.100 0.000 2.042 228 L HA -0.258 4.082 4.340 0.000 0.000 0.210 228 L C 2.576 179.505 176.870 0.098 0.000 1.076 228 L CA 2.681 57.620 54.840 0.165 0.000 0.749 228 L CB -0.719 41.416 42.059 0.126 0.000 0.893 228 L HN 0.639 nan 8.230 nan 0.000 0.432 229 Q N -1.701 118.121 119.800 0.038 0.000 2.331 229 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 229 Q C 2.097 178.066 176.000 -0.052 0.000 0.944 229 Q CA 1.086 56.901 55.803 0.020 0.000 0.892 229 Q CB -0.297 28.451 28.738 0.017 0.000 0.983 229 Q HN 0.589 nan 8.270 nan 0.000 0.482 230 Q N 0.151 119.894 119.800 -0.094 0.000 2.163 230 Q HA 0.052 4.392 4.340 0.000 0.000 0.198 230 Q C 0.355 176.023 176.000 -0.553 0.000 0.954 230 Q CA 1.270 56.875 55.803 -0.329 0.000 0.851 230 Q CB 0.227 28.736 28.738 -0.382 0.000 0.928 230 Q HN 0.482 nan 8.270 nan 0.000 0.459 231 F N -1.411 118.530 119.950 -0.014 0.000 2.683 231 F HA 0.524 5.051 4.527 0.000 0.000 0.306 231 F C 0.601 176.399 175.800 -0.004 0.000 1.102 231 F CA 0.179 58.173 58.000 -0.010 0.000 1.244 231 F CB 1.182 40.173 39.000 -0.015 0.000 1.029 231 F HN 0.118 nan 8.300 nan 0.000 0.545 232 A N -0.917 121.973 122.820 0.117 0.000 2.665 232 A HA 0.227 4.547 4.320 0.000 0.000 0.268 232 A C 0.328 177.953 177.584 0.069 0.000 1.044 232 A CA -0.208 51.888 52.037 0.098 0.000 0.993 232 A CB 0.004 19.076 19.000 0.119 0.000 1.229 232 A HN 0.155 nan 8.150 nan 0.000 0.576 233 D N 1.071 121.492 120.400 0.035 0.000 2.686 233 D HA -0.216 4.424 4.640 0.000 0.000 0.235 233 D C 0.194 176.523 176.300 0.049 0.000 1.160 233 D CA 1.357 55.370 54.000 0.022 0.000 0.645 233 D CB -1.642 39.165 40.800 0.012 0.000 1.039 233 D HN 0.790 nan 8.370 nan 0.000 0.423 234 N N -0.278 118.477 118.700 0.092 0.000 2.661 234 N HA -0.240 4.500 4.740 0.000 0.000 0.249 234 N C -0.406 175.187 175.510 0.138 0.000 1.142 234 N CA 0.803 53.955 53.050 0.169 0.000 0.727 234 N CB -0.287 38.278 38.487 0.131 0.000 1.099 234 N HN 0.301 nan 8.380 nan 0.000 0.558 235 D N 0.826 121.291 120.400 0.108 0.000 2.483 235 D HA 0.170 4.810 4.640 0.000 0.000 0.220 235 D C 1.275 177.647 176.300 0.120 0.000 1.173 235 D CA -0.226 53.825 54.000 0.086 0.000 0.964 235 D CB 0.528 41.367 40.800 0.065 0.000 1.046 235 D HN -0.017 nan 8.370 nan 0.000 0.517 236 V N 2.968 122.957 119.914 0.124 0.000 2.357 236 V HA -0.362 3.758 4.120 0.000 0.000 0.257 236 V C 2.535 178.701 176.094 0.120 0.000 1.082 236 V CA 2.358 64.726 62.300 0.113 0.000 1.078 236 V CB -0.890 30.981 31.823 0.080 0.000 0.663 236 V HN 0.651 nan 8.190 nan 0.000 0.455 237 S N 0.478 116.236 115.700 0.096 0.000 2.447 237 S HA -0.172 4.298 4.470 0.000 0.000 0.233 237 S C 1.861 176.521 174.600 0.099 0.000 1.006 237 S CA 1.149 59.402 58.200 0.089 0.000 0.957 237 S CB -0.450 62.788 63.200 0.064 0.000 0.773 237 S HN 0.687 nan 8.310 nan 0.000 0.507 238 R N -0.520 120.046 120.500 0.109 0.000 2.297 238 R HA 0.276 4.616 4.340 0.000 0.000 0.197 238 R C -0.393 175.961 176.300 0.090 0.000 0.943 238 R CA -0.052 56.098 56.100 0.084 0.000 1.038 238 R CB -0.157 30.184 30.300 0.068 0.000 0.957 238 R HN 0.419 nan 8.270 nan 0.000 0.484 239 F N 2.319 122.266 119.950 -0.004 0.000 2.464 239 F HA 0.127 4.654 4.527 0.000 0.000 0.353 239 F C 0.992 176.770 175.800 -0.038 0.000 1.191 239 F CA -0.172 57.812 58.000 -0.026 0.000 1.147 239 F CB 0.440 39.416 39.000 -0.039 0.000 1.294 239 F HN -0.233 nan 8.300 nan 0.000 0.583 240 K N 3.569 123.938 120.400 -0.052 0.000 2.078 240 K HA 0.393 4.713 4.320 0.000 0.000 0.203 240 K C 0.232 176.805 176.600 -0.046 0.000 1.043 240 K CA 0.800 57.070 56.287 -0.029 0.000 0.960 240 K CB 0.142 32.600 32.500 -0.070 0.000 0.761 240 K HN 0.523 nan 8.250 nan 0.000 0.448 241 A N 0.551 123.273 122.820 -0.163 0.000 2.612 241 A HA 0.535 4.855 4.320 0.000 0.000 0.293 241 A C -1.476 175.933 177.584 -0.292 0.000 1.075 241 A CA -0.755 51.158 52.037 -0.207 0.000 0.680 241 A CB 1.665 20.545 19.000 -0.201 0.000 1.279 241 A HN -0.003 nan 8.150 nan 0.000 0.411 242 V N -0.890 118.818 119.914 -0.344 0.000 2.925 242 V HA 0.983 5.104 4.120 0.000 0.000 0.311 242 V C -1.141 174.684 176.094 -0.449 0.000 1.104 242 V CA -0.804 61.301 62.300 -0.325 0.000 0.954 242 V CB 1.837 33.648 31.823 -0.019 0.000 1.022 242 V HN 1.300 nan 8.190 nan 0.000 0.427 243 K N 3.354 123.392 120.400 -0.602 0.000 2.443 243 K HA 0.955 5.275 4.320 0.000 0.000 0.252 243 K C -0.926 175.486 176.600 -0.313 0.000 0.933 243 K CA 0.352 56.385 56.287 -0.423 0.000 0.792 243 K CB 1.890 34.038 32.500 -0.586 0.000 1.185 243 K HN 1.770 nan 8.250 nan 0.000 0.425 244 A N 3.329 126.025 122.820 -0.207 0.000 2.572 244 A HA 0.768 5.088 4.320 0.000 0.000 0.295 244 A C -1.585 175.697 177.584 -0.503 0.000 1.072 244 A CA -0.847 51.000 52.037 -0.317 0.000 0.691 244 A CB 1.512 20.464 19.000 -0.080 0.000 1.291 244 A HN 0.711 nan 8.150 nan 0.000 0.404 245 R N 1.222 121.440 120.500 -0.471 0.000 2.494 245 R HA 0.647 4.988 4.340 0.000 0.000 0.305 245 R C -1.760 174.294 176.300 -0.410 0.000 0.959 245 R CA -0.490 55.364 56.100 -0.410 0.000 0.864 245 R CB 0.695 30.883 30.300 -0.186 0.000 1.159 245 R HN 0.528 nan 8.270 nan 0.000 0.446 246 F N 2.854 122.764 119.950 -0.067 0.000 2.396 246 F HA 0.493 5.020 4.527 0.000 0.000 0.343 246 F C 0.896 176.667 175.800 -0.048 0.000 1.104 246 F CA 0.004 57.965 58.000 -0.065 0.000 1.161 246 F CB 1.620 40.554 39.000 -0.111 0.000 1.146 246 F HN 0.710 nan 8.300 nan 0.000 0.522 247 A N 3.370 126.287 122.820 0.161 0.000 3.251 247 A HA 0.484 4.804 4.320 0.000 0.000 0.194 247 A C 0.126 177.754 177.584 0.075 0.000 1.365 247 A CA -0.619 51.465 52.037 0.079 0.000 1.543 247 A CB 0.254 19.283 19.000 0.048 0.000 1.626 247 A HN 0.562 nan 8.150 nan 0.000 0.563 248 K N 0.795 121.232 120.400 0.061 0.000 2.336 248 K HA 0.314 4.634 4.320 0.000 0.000 0.262 248 K C -2.413 174.210 176.600 0.039 0.000 0.992 248 K CA -1.172 55.153 56.287 0.063 0.000 0.927 248 K CB -0.215 32.326 32.500 0.068 0.000 0.956 248 K HN 0.267 nan 8.250 nan 0.000 0.495 249 P HA 0.087 nan 4.420 nan 0.000 0.272 249 P C -0.923 176.250 177.300 -0.212 0.000 1.240 249 P CA -0.379 62.636 63.100 -0.143 0.000 0.791 249 P CB 0.610 32.202 31.700 -0.180 0.000 0.978 250 V N 1.517 121.213 119.914 -0.364 0.000 2.709 250 V HA 0.352 4.472 4.120 0.000 0.000 0.308 250 V C -0.986 174.856 176.094 -0.420 0.000 1.062 250 V CA -0.480 61.665 62.300 -0.258 0.000 0.901 250 V CB 1.395 33.115 31.823 -0.171 0.000 1.003 250 V HN 0.370 nan 8.190 nan 0.000 0.425 251 Y N 4.000 124.270 120.300 -0.050 0.000 2.341 251 Y HA 0.472 5.022 4.550 0.000 0.000 0.337 251 Y C -2.210 173.660 175.900 -0.050 0.000 1.014 251 Y CA -2.967 55.107 58.100 -0.043 0.000 1.111 251 Y CB 1.410 39.861 38.460 -0.016 0.000 1.194 251 Y HN 0.441 nan 8.280 nan 0.000 0.462 252 P HA -0.003 nan 4.420 nan 0.000 0.257 252 P C 0.778 178.105 177.300 0.046 0.000 1.162 252 P CA 2.032 65.153 63.100 0.036 0.000 0.762 252 P CB 0.274 32.005 31.700 0.052 0.000 0.753 253 G N 2.065 110.870 108.800 0.007 0.000 2.391 253 G HA2 -0.178 3.782 3.960 0.000 0.000 0.204 253 G HA3 -0.178 3.782 3.960 0.000 0.000 0.204 253 G C 0.229 175.126 174.900 -0.004 0.000 1.012 253 G CA -0.484 44.621 45.100 0.009 0.000 0.651 253 G HN 0.525 nan 8.290 nan 0.000 0.494 254 Q N 0.669 120.472 119.800 0.005 0.000 2.584 254 Q HA 0.478 4.818 4.340 0.000 0.000 0.235 254 Q C -0.361 175.608 176.000 -0.052 0.000 1.079 254 Q CA 0.830 56.632 55.803 -0.002 0.000 0.977 254 Q CB 0.379 29.140 28.738 0.039 0.000 1.293 254 Q HN 0.226 nan 8.270 nan 0.000 0.553 255 T N 1.599 116.128 114.554 -0.042 0.000 2.770 255 T HA 0.420 4.770 4.350 0.000 0.000 0.283 255 T C -0.116 174.542 174.700 -0.070 0.000 0.988 255 T CA -0.543 61.520 62.100 -0.061 0.000 0.957 255 T CB 0.359 69.210 68.868 -0.029 0.000 0.930 255 T HN 0.268 nan 8.240 nan 0.000 0.443 256 L N 3.077 124.227 121.223 -0.121 0.000 2.418 256 L HA 0.455 4.795 4.340 0.000 0.000 0.265 256 L C 0.560 177.409 176.870 -0.035 0.000 1.143 256 L CA -0.448 54.331 54.840 -0.101 0.000 0.809 256 L CB 0.666 42.607 42.059 -0.198 0.000 1.124 256 L HN 0.523 nan 8.230 nan 0.000 0.456 257 Q N 1.057 120.857 119.800 0.000 0.000 2.397 257 Q HA 0.274 4.614 4.340 0.000 0.000 0.260 257 Q C -1.407 174.625 176.000 0.052 0.000 1.002 257 Q CA -0.343 55.472 55.803 0.020 0.000 0.716 257 Q CB 1.709 30.460 28.738 0.022 0.000 1.258 257 Q HN 0.584 nan 8.270 nan 0.000 0.477 258 T N 3.164 117.749 114.554 0.052 0.000 2.738 258 T HA 0.248 4.598 4.350 0.000 0.000 0.298 258 T C -0.504 174.235 174.700 0.066 0.000 0.962 258 T CA -0.389 61.768 62.100 0.095 0.000 0.972 258 T CB 0.529 69.430 68.868 0.055 0.000 0.928 258 T HN 0.416 nan 8.240 nan 0.000 0.474 259 E N 3.755 124.011 120.200 0.094 0.000 2.197 259 E HA 0.507 4.857 4.350 0.000 0.000 0.281 259 E C -0.448 176.094 176.600 -0.096 0.000 0.995 259 E CA -0.435 55.903 56.400 -0.104 0.000 0.808 259 E CB 1.297 30.910 29.700 -0.145 0.000 1.093 259 E HN 0.514 nan 8.360 nan 0.000 0.394 260 M N 2.327 121.741 119.600 -0.310 0.000 2.464 260 M HA 0.471 4.951 4.480 0.000 0.000 0.308 260 M C -1.234 174.880 176.300 -0.310 0.000 1.127 260 M CA -0.653 54.604 55.300 -0.072 0.000 0.913 260 M CB 2.308 35.001 32.600 0.155 0.000 1.689 260 M HN 0.366 nan 8.290 nan 0.000 0.445 261 W N 2.129 123.432 121.300 0.006 0.000 2.715 261 W HA 0.419 5.079 4.660 0.000 0.000 0.331 261 W C -0.657 175.774 176.519 -0.146 0.000 1.031 261 W CA -0.761 56.563 57.345 -0.036 0.000 1.237 261 W CB 1.803 31.250 29.460 -0.021 0.000 1.378 261 W HN 0.535 nan 8.180 nan 0.000 0.454 262 K N 3.070 123.443 120.400 -0.045 0.000 2.248 262 K HA 0.164 4.484 4.320 0.000 0.000 0.281 262 K C -0.200 176.417 176.600 0.028 0.000 1.054 262 K CA 0.120 56.308 56.287 -0.165 0.000 0.903 262 K CB 0.883 33.249 32.500 -0.222 0.000 1.077 262 K HN 0.302 nan 8.250 nan 0.000 0.474 263 E N 3.741 123.978 120.200 0.061 0.000 2.795 263 E HA 0.196 4.547 4.350 0.000 0.000 0.226 263 E C 0.402 177.017 176.600 0.025 0.000 1.088 263 E CA -0.094 56.350 56.400 0.074 0.000 0.812 263 E CB 1.139 30.934 29.700 0.158 0.000 1.328 263 E HN 1.033 nan 8.360 nan 0.000 0.410 264 G N 3.973 112.778 108.800 0.010 0.000 2.536 264 G HA2 -0.393 3.567 3.960 0.000 0.000 0.277 264 G HA3 -0.393 3.567 3.960 0.000 0.000 0.277 264 G C 0.637 175.526 174.900 -0.018 0.000 1.155 264 G CA 0.352 45.451 45.100 -0.002 0.000 0.960 264 G HN 0.495 nan 8.290 nan 0.000 0.544 265 N N 0.703 119.382 118.700 -0.035 0.000 2.270 265 N HA 0.236 4.976 4.740 0.000 0.000 0.198 265 N C 0.756 176.214 175.510 -0.087 0.000 1.117 265 N CA 0.191 53.212 53.050 -0.048 0.000 0.845 265 N CB 0.444 38.907 38.487 -0.040 0.000 0.980 265 N HN 0.518 nan 8.380 nan 0.000 0.486 266 R N 1.620 122.056 120.500 -0.107 0.000 2.295 266 R HA 0.300 4.640 4.340 0.000 0.000 0.324 266 R C -1.180 175.022 176.300 -0.162 0.000 0.968 266 R CA -0.475 55.520 56.100 -0.175 0.000 0.837 266 R CB 0.519 30.638 30.300 -0.302 0.000 1.133 266 R HN -0.063 nan 8.270 nan 0.000 0.450 267 I N 5.819 126.296 120.570 -0.156 0.000 2.306 267 I HA 0.224 4.394 4.170 0.000 0.000 0.288 267 I C 0.332 176.487 176.117 0.063 0.000 1.036 267 I CA -0.521 60.692 61.300 -0.145 0.000 1.221 267 I CB 0.696 38.536 38.000 -0.268 0.000 1.385 267 I HN 0.620 nan 8.210 nan 0.000 0.472 268 H N 6.959 126.125 119.070 0.160 0.000 2.629 268 H HA 0.422 4.978 4.556 0.000 0.000 0.357 268 H C -0.532 175.105 175.328 0.515 0.000 1.121 268 H CA 0.168 56.373 56.048 0.263 0.000 1.406 268 H CB 1.477 31.297 29.762 0.097 0.000 1.456 268 H HN 0.515 nan 8.280 nan 0.000 0.579 269 F N -0.350 119.815 119.950 0.359 0.000 2.668 269 F HA 0.469 4.996 4.527 0.000 0.000 0.309 269 F C -1.424 174.566 175.800 0.317 0.000 1.117 269 F CA -1.014 57.212 58.000 0.378 0.000 0.951 269 F CB 1.916 41.023 39.000 0.178 0.000 1.323 269 F HN 0.396 nan 8.300 nan 0.000 0.451 270 Q N 0.920 121.003 119.800 0.472 0.000 2.379 270 Q HA 0.674 5.014 4.340 0.000 0.000 0.278 270 Q C -1.824 174.360 176.000 0.307 0.000 1.068 270 Q CA -0.819 55.132 55.803 0.247 0.000 0.816 270 Q CB 2.917 31.855 28.738 0.333 0.000 1.387 270 Q HN 0.918 nan 8.270 nan 0.000 0.413 271 T N 2.584 117.265 114.554 0.212 0.000 2.861 271 T HA 0.574 4.924 4.350 0.000 0.000 0.287 271 T C -0.924 173.846 174.700 0.117 0.000 1.003 271 T CA -0.734 61.480 62.100 0.189 0.000 0.977 271 T CB 1.509 70.507 68.868 0.217 0.000 0.996 271 T HN 0.422 nan 8.240 nan 0.000 0.448 272 K N 0.939 121.392 120.400 0.088 0.000 2.349 272 K HA 0.794 5.115 4.320 0.000 0.000 0.243 272 K C -1.221 175.400 176.600 0.035 0.000 1.058 272 K CA -1.041 55.284 56.287 0.062 0.000 0.871 272 K CB 2.061 34.599 32.500 0.063 0.000 1.337 272 K HN 0.227 nan 8.250 nan 0.000 0.469 273 V N 2.618 122.551 119.914 0.033 0.000 2.284 273 V HA 0.086 4.206 4.120 0.000 0.000 0.274 273 V C -0.402 175.706 176.094 0.022 0.000 1.023 273 V CA -0.663 61.649 62.300 0.020 0.000 0.808 273 V CB 1.121 32.966 31.823 0.036 0.000 1.035 273 V HN 0.576 nan 8.190 nan 0.000 0.445 274 Q N 4.039 123.846 119.800 0.012 0.000 2.320 274 Q HA 0.072 4.412 4.340 0.000 0.000 0.262 274 Q C 0.210 176.216 176.000 0.011 0.000 1.225 274 Q CA 1.100 56.910 55.803 0.011 0.000 0.916 274 Q CB 0.320 29.061 28.738 0.004 0.000 1.417 274 Q HN 0.946 nan 8.270 nan 0.000 0.462 275 E N 0.881 121.091 120.200 0.016 0.000 1.187 275 E HA -0.112 4.238 4.350 0.000 0.000 0.210 275 E C 0.450 177.061 176.600 0.018 0.000 1.048 275 E CA 0.909 57.318 56.400 0.014 0.000 0.985 275 E CB -0.409 29.300 29.700 0.015 0.000 4.809 275 E HN 0.689 nan 8.360 nan 0.000 0.633 276 T N -2.904 111.667 114.554 0.028 0.000 2.969 276 T HA 0.381 4.731 4.350 0.000 0.000 0.258 276 T C 1.574 176.295 174.700 0.034 0.000 0.962 276 T CA 0.986 63.105 62.100 0.033 0.000 0.903 276 T CB 1.164 70.061 68.868 0.049 0.000 1.177 276 T HN 0.579 nan 8.240 nan 0.000 0.511 277 G N 1.949 110.770 108.800 0.034 0.000 2.168 277 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 277 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 277 G C -0.294 174.632 174.900 0.043 0.000 0.977 277 G CA 0.219 45.341 45.100 0.037 0.000 0.659 277 G HN 0.621 nan 8.290 nan 0.000 0.533 278 D N 0.048 120.477 120.400 0.048 0.000 2.399 278 D HA 0.298 4.939 4.640 0.000 0.000 0.241 278 D C 1.064 177.396 176.300 0.054 0.000 1.133 278 D CA 0.171 54.202 54.000 0.053 0.000 0.890 278 D CB 0.811 41.651 40.800 0.065 0.000 1.201 278 D HN 0.286 nan 8.370 nan 0.000 0.432 279 I N 2.179 122.780 120.570 0.053 0.000 2.312 279 I HA -0.036 4.134 4.170 0.000 0.000 0.291 279 I C 1.583 177.735 176.117 0.058 0.000 1.031 279 I CA -0.410 60.923 61.300 0.056 0.000 1.293 279 I CB 1.314 39.343 38.000 0.048 0.000 1.403 279 I HN 0.228 nan 8.210 nan 0.000 0.484 280 V N 5.412 125.367 119.914 0.068 0.000 3.307 280 V HA 0.346 4.466 4.120 0.000 0.000 0.253 280 V C 0.658 176.825 176.094 0.122 0.000 1.149 280 V CA 0.549 62.898 62.300 0.081 0.000 1.112 280 V CB 0.018 31.879 31.823 0.062 0.000 0.777 280 V HN 0.509 nan 8.190 nan 0.000 0.464 281 I N 1.804 122.433 120.570 0.098 0.000 2.534 281 I HA 0.589 4.759 4.170 0.000 0.000 0.288 281 I C -0.525 175.567 176.117 -0.042 0.000 1.077 281 I CA -0.175 61.157 61.300 0.053 0.000 1.051 281 I CB 2.282 40.360 38.000 0.130 0.000 1.234 281 I HN 0.343 nan 8.210 nan 0.000 0.425 282 S N 3.949 119.580 115.700 -0.115 0.000 2.671 282 S HA 0.497 4.967 4.470 0.000 0.000 0.299 282 S C 0.045 174.526 174.600 -0.198 0.000 1.116 282 S CA -0.734 57.389 58.200 -0.129 0.000 0.912 282 S CB 1.904 65.062 63.200 -0.070 0.000 1.130 282 S HN 0.715 nan 8.310 nan 0.000 0.501 283 N N -0.006 118.594 118.700 -0.167 0.000 2.701 283 N HA -0.186 4.555 4.740 0.000 0.000 0.250 283 N C 0.097 175.503 175.510 -0.174 0.000 1.046 283 N CA 1.060 54.029 53.050 -0.135 0.000 0.733 283 N CB -1.593 36.843 38.487 -0.085 0.000 0.973 283 N HN 0.999 nan 8.380 nan 0.000 0.541 284 A N -0.002 122.584 122.820 -0.391 0.000 2.256 284 A HA 0.815 5.136 4.320 0.000 0.000 0.318 284 A C -0.107 177.256 177.584 -0.369 0.000 1.103 284 A CA -0.349 51.314 52.037 -0.624 0.000 0.860 284 A CB 1.013 19.161 19.000 -1.419 0.000 1.182 284 A HN 0.453 nan 8.150 nan 0.000 0.501 285 Y N -2.994 117.176 120.300 -0.216 0.000 2.779 285 Y HA 0.616 5.167 4.550 0.000 0.000 0.340 285 Y C -1.431 174.524 175.900 0.092 0.000 1.252 285 Y CA -1.232 56.861 58.100 -0.012 0.000 1.072 285 Y CB 0.908 39.200 38.460 -0.281 0.000 1.343 285 Y HN 1.258 nan 8.280 nan 0.000 0.450 286 V N 1.856 121.886 119.914 0.193 0.000 2.711 286 V HA 0.507 4.628 4.120 0.000 0.000 0.304 286 V C -1.867 174.166 176.094 -0.102 0.000 1.097 286 V CA -0.457 61.773 62.300 -0.117 0.000 0.906 286 V CB 1.762 33.361 31.823 -0.374 0.000 1.015 286 V HN 0.874 nan 8.190 nan 0.000 0.427 287 D N 6.365 126.699 120.400 -0.110 0.000 2.249 287 D HA 0.522 5.163 4.640 0.000 0.000 0.246 287 D C -0.208 175.964 176.300 -0.212 0.000 1.114 287 D CA 0.212 54.146 54.000 -0.110 0.000 0.854 287 D CB 1.983 42.769 40.800 -0.025 0.000 1.132 287 D HN 0.561 nan 8.370 nan 0.000 0.461 288 L N 1.234 122.365 121.223 -0.153 0.000 2.334 288 L HA 0.660 5.001 4.340 0.000 0.000 0.270 288 L C 0.718 177.553 176.870 -0.058 0.000 1.018 288 L CA -0.930 53.838 54.840 -0.120 0.000 0.811 288 L CB 1.538 43.551 42.059 -0.076 0.000 1.271 288 L HN 0.330 nan 8.230 nan 0.000 0.443 289 A N 0.000 122.803 122.820 -0.028 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 289 A CB 0.000 19.004 19.000 0.007 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486