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 2wro_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII ARRKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 3 V N 1.457 121.343 119.914 -0.047 0.000 3.745 3 V HA -0.214 3.905 4.120 -0.000 0.000 0.517 3 V C 0.140 176.200 176.094 -0.057 0.000 0.682 3 V CA 1.578 63.850 62.300 -0.045 0.000 2.056 3 V CB -1.152 30.666 31.823 -0.009 0.000 2.462 3 V HN 0.662 nan 8.190 nan 0.000 0.513 4 K N 3.660 124.008 120.400 -0.086 0.000 2.322 4 K HA 0.503 4.823 4.320 -0.000 0.000 0.283 4 K C -0.068 176.471 176.600 -0.102 0.000 1.042 4 K CA -0.637 55.551 56.287 -0.165 0.000 0.958 4 K CB 1.100 33.429 32.500 -0.285 0.000 0.984 4 K HN 0.545 nan 8.250 nan 0.000 0.473 5 K N 2.028 122.335 120.400 -0.156 0.000 2.095 5 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 5 K C -1.271 175.246 176.600 -0.138 0.000 0.977 5 K CA -0.370 55.925 56.287 0.012 0.000 0.900 5 K CB 0.653 33.162 32.500 0.015 0.000 1.060 5 K HN 0.278 nan 8.250 nan 0.000 0.449 6 F N 1.162 121.116 119.950 0.007 0.000 2.556 6 F HA 0.425 4.952 4.527 -0.000 0.000 0.314 6 F C 0.208 176.013 175.800 0.008 0.000 1.106 6 F CA -0.953 57.057 58.000 0.018 0.000 0.911 6 F CB 1.684 40.669 39.000 -0.026 0.000 1.190 6 F HN 0.249 nan 8.300 nan 0.000 0.448 7 K N 3.272 123.820 120.400 0.246 0.000 2.380 7 K HA 0.121 4.441 4.320 -0.000 0.000 0.267 7 K C -2.136 174.533 176.600 0.115 0.000 0.990 7 K CA -1.141 55.256 56.287 0.183 0.000 0.946 7 K CB 0.406 33.046 32.500 0.233 0.000 0.937 7 K HN 0.259 nan 8.250 nan 0.000 0.491 8 P HA 0.049 nan 4.420 nan 0.000 0.214 8 P C -0.321 176.942 177.300 -0.062 0.000 1.826 8 P CA -0.152 62.886 63.100 -0.102 0.000 0.977 8 P CB -0.483 31.143 31.700 -0.124 0.000 1.930 9 Y N -0.727 119.570 120.300 -0.006 0.000 2.639 9 Y HA 0.171 4.721 4.550 0.000 0.000 0.297 9 Y C 0.774 176.658 175.900 -0.026 0.000 1.151 9 Y CA 0.042 58.136 58.100 -0.009 0.000 1.335 9 Y CB -0.621 37.846 38.460 0.012 0.000 0.994 9 Y HN 0.131 nan 8.280 nan 0.000 0.548 10 T N 0.394 114.836 114.554 -0.187 0.000 2.982 10 T HA 0.413 4.763 4.350 -0.000 0.000 0.321 10 T C -3.059 171.503 174.700 -0.230 0.000 1.229 10 T CA -1.981 60.030 62.100 -0.149 0.000 1.044 10 T CB 2.240 71.030 68.868 -0.130 0.000 1.184 10 T HN -0.089 nan 8.240 nan 0.000 0.477 11 P HA 0.173 nan 4.420 nan 0.000 0.288 11 P C 0.767 177.917 177.300 -0.250 0.000 1.291 11 P CA 1.196 64.155 63.100 -0.235 0.000 0.766 11 P CB 0.296 31.894 31.700 -0.170 0.000 1.242 12 S N -2.368 113.181 115.700 -0.253 0.000 2.443 12 S HA -0.295 4.175 4.470 -0.000 0.000 0.241 12 S C 1.272 175.721 174.600 -0.251 0.000 1.257 12 S CA 1.637 59.718 58.200 -0.197 0.000 1.628 12 S CB -2.039 61.067 63.200 -0.157 0.000 2.116 12 S HN 0.733 nan 8.310 nan 0.000 0.638 13 R N 1.429 121.731 120.500 -0.330 0.000 2.508 13 R HA 0.298 4.638 4.340 -0.000 0.000 0.300 13 R C 2.073 178.160 176.300 -0.355 0.000 0.970 13 R CA 0.281 56.136 56.100 -0.408 0.000 1.102 13 R CB 0.196 30.177 30.300 -0.532 0.000 1.246 13 R HN 0.800 nan 8.270 nan 0.000 0.539 14 R N -1.287 119.000 120.500 -0.354 0.000 2.112 14 R HA 0.093 4.433 4.340 -0.000 0.000 0.216 14 R C 1.094 177.321 176.300 -0.122 0.000 1.080 14 R CA 1.052 56.977 56.100 -0.292 0.000 0.996 14 R CB -0.466 29.558 30.300 -0.461 0.000 0.902 14 R HN 0.111 nan 8.270 nan 0.000 0.449 15 F N 1.031 120.934 119.950 -0.078 0.000 2.219 15 F HA 0.166 4.693 4.527 0.000 0.000 0.294 15 F C 1.546 177.312 175.800 -0.057 0.000 1.086 15 F CA -0.554 57.412 58.000 -0.056 0.000 1.330 15 F CB -0.017 38.941 39.000 -0.071 0.000 1.047 15 F HN -0.027 nan 8.300 nan 0.000 0.495 16 M N 2.610 122.246 119.600 0.061 0.000 2.256 16 M HA -0.075 4.405 4.480 -0.000 0.000 0.392 16 M C -0.090 176.225 176.300 0.026 0.000 1.406 16 M CA 0.777 56.028 55.300 -0.082 0.000 0.861 16 M CB 0.128 32.522 32.600 -0.344 0.000 1.977 16 M HN 0.155 nan 8.290 nan 0.000 0.492 17 T N 2.836 117.442 114.554 0.087 0.000 2.887 17 T HA 0.711 5.061 4.350 -0.000 0.000 0.288 17 T C -0.828 173.998 174.700 0.211 0.000 1.021 17 T CA -1.003 61.234 62.100 0.228 0.000 1.000 17 T CB 2.004 70.944 68.868 0.121 0.000 1.034 17 T HN 0.580 nan 8.240 nan 0.000 0.467 18 V N 2.120 122.226 119.914 0.321 0.000 2.577 18 V HA 0.743 4.863 4.120 -0.000 0.000 0.303 18 V C 0.405 176.489 176.094 -0.016 0.000 1.042 18 V CA -0.724 61.689 62.300 0.189 0.000 0.872 18 V CB 1.282 33.304 31.823 0.331 0.000 0.998 18 V HN 1.476 nan 8.190 nan 0.000 0.423 19 A N 4.347 127.112 122.820 -0.091 0.000 2.587 19 A HA 0.190 4.510 4.320 -0.000 0.000 0.233 19 A C 0.169 177.375 177.584 -0.631 0.000 1.049 19 A CA 0.491 52.392 52.037 -0.225 0.000 0.754 19 A CB -0.093 18.894 19.000 -0.021 0.000 0.977 19 A HN 1.012 nan 8.150 nan 0.000 0.509 20 D N 0.519 120.700 120.400 -0.366 0.000 2.351 20 D HA 0.336 4.976 4.640 -0.000 0.000 0.251 20 D C -0.456 175.707 176.300 -0.228 0.000 1.137 20 D CA 0.208 54.011 54.000 -0.329 0.000 0.879 20 D CB 0.006 40.733 40.800 -0.122 0.000 1.181 20 D HN 0.342 nan 8.370 nan 0.000 0.448 21 F N 1.989 121.976 119.950 0.062 0.000 2.942 21 F HA 0.138 4.664 4.527 -0.000 0.000 0.324 21 F C 1.540 177.368 175.800 0.046 0.000 1.265 21 F CA -0.579 57.462 58.000 0.068 0.000 1.255 21 F CB 0.283 39.314 39.000 0.051 0.000 1.048 21 F HN 0.349 nan 8.300 nan 0.000 0.512 22 S N -2.137 113.666 115.700 0.171 0.000 2.575 22 S HA 0.031 4.501 4.470 -0.000 0.000 0.215 22 S C 1.485 176.145 174.600 0.100 0.000 0.966 22 S CA -0.103 58.162 58.200 0.108 0.000 0.911 22 S CB 0.001 63.236 63.200 0.058 0.000 0.780 22 S HN 0.250 nan 8.310 nan 0.000 0.514 23 E N 2.273 122.551 120.200 0.130 0.000 2.016 23 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 23 E C 2.056 178.714 176.600 0.097 0.000 0.985 23 E CA 0.857 57.319 56.400 0.104 0.000 0.802 23 E CB -0.603 29.170 29.700 0.121 0.000 0.762 23 E HN 0.538 nan 8.360 nan 0.000 0.448 24 I N 1.607 122.254 120.570 0.130 0.000 2.032 24 I HA -0.227 3.943 4.170 -0.000 0.000 0.228 24 I C 0.022 176.183 176.117 0.073 0.000 1.030 24 I CA 1.738 63.099 61.300 0.102 0.000 1.318 24 I CB -0.868 37.199 38.000 0.110 0.000 1.049 24 I HN 0.155 nan 8.210 nan 0.000 0.387 25 T N 1.650 116.248 114.554 0.073 0.000 0.542 25 T HA -0.236 4.114 4.350 -0.000 0.000 0.774 25 T C 0.218 174.940 174.700 0.037 0.000 0.992 25 T CA 1.103 63.234 62.100 0.052 0.000 4.077 25 T CB -0.556 68.344 68.868 0.054 0.000 2.303 25 T HN 0.640 nan 8.240 nan 0.000 0.398 26 K N -0.194 120.223 120.400 0.028 0.000 3.419 26 K HA -0.020 4.300 4.320 -0.000 0.000 0.272 26 K C 0.048 176.663 176.600 0.025 0.000 0.973 26 K CA 1.756 58.056 56.287 0.023 0.000 0.749 26 K CB -1.457 31.055 32.500 0.021 0.000 1.403 26 K HN 1.297 nan 8.250 nan 0.000 0.456 27 T N -1.672 112.896 114.554 0.024 0.000 3.657 27 T HA 0.159 4.509 4.350 -0.000 0.000 0.292 27 T C -0.259 174.457 174.700 0.026 0.000 0.697 27 T CA 0.176 62.295 62.100 0.030 0.000 0.965 27 T CB -0.179 68.713 68.868 0.041 0.000 1.340 27 T HN 0.253 nan 8.240 nan 0.000 0.462 28 E N 3.338 123.544 120.200 0.010 0.000 2.444 28 E HA 0.300 4.650 4.350 -0.000 0.000 0.203 28 E C -2.137 174.462 176.600 -0.001 0.000 0.847 28 E CA -0.010 56.380 56.400 -0.018 0.000 1.142 28 E CB -0.132 29.532 29.700 -0.061 0.000 1.125 28 E HN 0.556 nan 8.360 nan 0.000 0.521 29 P HA 0.104 nan 4.420 nan 0.000 0.277 29 P C -0.510 176.818 177.300 0.046 0.000 1.354 29 P CA 0.095 63.205 63.100 0.018 0.000 0.891 29 P CB 0.616 32.324 31.700 0.013 0.000 1.058 30 E N 2.185 122.414 120.200 0.049 0.000 2.537 30 E HA -0.128 4.222 4.350 -0.000 0.000 0.269 30 E C 0.331 177.003 176.600 0.120 0.000 1.038 30 E CA 0.407 56.860 56.400 0.089 0.000 0.977 30 E CB 0.463 30.169 29.700 0.010 0.000 0.973 30 E HN 0.287 nan 8.360 nan 0.000 0.456 31 K N 1.578 122.109 120.400 0.217 0.000 2.294 31 K HA -0.022 4.298 4.320 -0.000 0.000 0.288 31 K C 0.880 177.566 176.600 0.142 0.000 1.072 31 K CA 0.274 56.661 56.287 0.166 0.000 0.960 31 K CB -0.116 32.477 32.500 0.156 0.000 1.043 31 K HN 0.367 nan 8.250 nan 0.000 0.455 32 S N 4.392 120.144 115.700 0.086 0.000 2.559 32 S HA -0.125 4.345 4.470 -0.000 0.000 0.250 32 S C 1.343 175.983 174.600 0.066 0.000 0.977 32 S CA 0.837 59.075 58.200 0.065 0.000 0.958 32 S CB -0.298 62.928 63.200 0.042 0.000 0.751 32 S HN 0.713 nan 8.310 nan 0.000 0.534 33 L N 0.557 121.827 121.223 0.078 0.000 1.938 33 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 33 L C 2.409 179.326 176.870 0.077 0.000 1.085 33 L CA 2.049 56.928 54.840 0.064 0.000 0.760 33 L CB -0.488 41.604 42.059 0.055 0.000 0.888 33 L HN 0.417 nan 8.230 nan 0.000 0.433 34 V N -3.072 116.909 119.914 0.112 0.000 2.326 34 V HA -0.104 4.016 4.120 -0.000 0.000 0.238 34 V C 2.516 178.690 176.094 0.133 0.000 1.038 34 V CA 1.012 63.384 62.300 0.121 0.000 1.032 34 V CB -1.039 30.870 31.823 0.143 0.000 0.675 34 V HN 0.439 nan 8.190 nan 0.000 0.467 35 K N 2.261 122.781 120.400 0.199 0.000 2.067 35 K HA -0.191 4.129 4.320 -0.000 0.000 0.226 35 K C -1.287 175.326 176.600 0.022 0.000 1.046 35 K CA 2.744 59.052 56.287 0.036 0.000 0.967 35 K CB -2.473 30.012 32.500 -0.026 0.000 0.749 35 K HN 0.562 nan 8.250 nan 0.000 0.456 36 P HA -0.095 nan 4.420 nan 0.000 0.249 36 P C -0.548 176.793 177.300 0.068 0.000 1.140 36 P CA 0.990 64.116 63.100 0.044 0.000 0.803 36 P CB -0.215 31.509 31.700 0.040 0.000 0.745 37 L N 3.286 124.567 121.223 0.097 0.000 2.620 37 L HA 0.237 4.577 4.340 -0.000 0.000 0.261 37 L C 0.537 177.463 176.870 0.093 0.000 0.978 37 L CA -0.880 54.022 54.840 0.103 0.000 0.897 37 L CB 1.632 43.784 42.059 0.155 0.000 1.207 37 L HN 0.240 nan 8.230 nan 0.000 0.425 38 K N 4.160 124.584 120.400 0.040 0.000 2.397 38 K HA -0.151 4.169 4.320 -0.000 0.000 0.263 38 K C -0.064 176.552 176.600 0.027 0.000 1.143 38 K CA 0.710 57.011 56.287 0.024 0.000 1.207 38 K CB 0.258 32.761 32.500 0.004 0.000 0.804 38 K HN 0.431 nan 8.250 nan 0.000 0.494 39 K N 4.293 124.724 120.400 0.051 0.000 2.266 39 K HA 0.099 4.419 4.320 -0.000 0.000 0.274 39 K C -0.910 175.703 176.600 0.023 0.000 1.090 39 K CA -0.456 55.865 56.287 0.057 0.000 0.925 39 K CB 0.804 33.383 32.500 0.132 0.000 1.225 39 K HN 0.389 nan 8.250 nan 0.000 0.458 40 T N 2.825 117.380 114.554 0.001 0.000 2.901 40 T HA 0.131 4.481 4.350 -0.000 0.000 0.301 40 T C 1.084 175.789 174.700 0.008 0.000 1.012 40 T CA -0.218 61.881 62.100 -0.001 0.000 1.135 40 T CB 1.483 70.344 68.868 -0.011 0.000 0.936 40 T HN 0.788 nan 8.240 nan 0.000 0.539 41 G N 1.422 110.229 108.800 0.011 0.000 2.937 41 G HA2 0.449 4.409 3.960 -0.000 0.000 0.160 41 G HA3 0.449 4.409 3.960 -0.000 0.000 0.160 41 G C 0.657 175.568 174.900 0.019 0.000 1.863 41 G CA 0.106 45.218 45.100 0.021 0.000 0.941 41 G HN 1.425 nan 8.290 nan 0.000 0.419 42 G N -1.071 107.740 108.800 0.019 0.000 3.445 42 G HA2 0.073 4.033 3.960 -0.000 0.000 0.634 42 G HA3 0.073 4.033 3.960 -0.000 0.000 0.634 42 G C 0.378 175.290 174.900 0.020 0.000 0.909 42 G CA 0.425 45.534 45.100 0.016 0.000 0.740 42 G HN 1.037 nan 8.290 nan 0.000 0.441 43 R N 0.972 121.484 120.500 0.020 0.000 2.334 43 R HA 0.208 4.548 4.340 -0.000 0.000 0.216 43 R C 0.900 177.205 176.300 0.010 0.000 0.905 43 R CA 0.501 56.614 56.100 0.021 0.000 1.064 43 R CB -0.103 30.210 30.300 0.022 0.000 1.046 43 R HN 0.672 nan 8.270 nan 0.000 0.508 44 N N -0.027 118.676 118.700 0.006 0.000 3.100 44 N HA 0.238 4.978 4.740 -0.000 0.000 0.344 44 N C -0.488 175.021 175.510 -0.001 0.000 1.413 44 N CA -0.634 52.416 53.050 0.000 0.000 0.752 44 N CB 0.478 38.964 38.487 -0.002 0.000 1.519 44 N HN 0.075 nan 8.380 nan 0.000 0.620 45 N N -0.477 118.220 118.700 -0.005 0.000 2.196 45 N HA 0.069 4.809 4.740 -0.000 0.000 0.115 45 N C -0.323 175.182 175.510 -0.007 0.000 1.544 45 N CA 0.147 53.193 53.050 -0.008 0.000 1.134 45 N CB -0.211 38.269 38.487 -0.012 0.000 1.116 45 N HN 0.365 nan 8.380 nan 0.000 0.315 46 Q N 0.317 120.111 119.800 -0.009 0.000 3.041 46 Q HA 0.571 4.911 4.340 -0.000 0.000 0.372 46 Q C 0.151 176.148 176.000 -0.006 0.000 1.241 46 Q CA 0.205 56.003 55.803 -0.008 0.000 1.010 46 Q CB 0.124 28.857 28.738 -0.009 0.000 1.467 46 Q HN 0.863 nan 8.270 nan 0.000 0.462 47 G N -0.647 108.150 108.800 -0.004 0.000 2.163 47 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.207 47 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.207 47 G C -0.146 174.752 174.900 -0.002 0.000 2.263 47 G CA -0.898 44.201 45.100 -0.003 0.000 1.616 47 G HN 0.235 nan 8.290 nan 0.000 0.521 48 R N 1.571 122.071 120.500 -0.001 0.000 2.747 48 R HA 0.572 4.912 4.340 -0.000 0.000 0.278 48 R C 0.922 177.221 176.300 -0.002 0.000 1.153 48 R CA -0.018 56.083 56.100 0.001 0.000 1.206 48 R CB -0.476 29.827 30.300 0.006 0.000 1.161 48 R HN 0.885 nan 8.270 nan 0.000 0.589 49 I N -1.956 118.613 120.570 -0.002 0.000 2.385 49 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 49 I C 0.690 176.811 176.117 0.006 0.000 0.988 49 I CA -0.507 60.788 61.300 -0.008 0.000 1.265 49 I CB 1.754 39.735 38.000 -0.032 0.000 1.388 49 I HN 0.649 nan 8.210 nan 0.000 0.480 50 T N 1.085 115.642 114.554 0.005 0.000 3.058 50 T HA 0.311 4.661 4.350 -0.000 0.000 0.278 50 T C 0.235 174.953 174.700 0.030 0.000 0.974 50 T CA -0.125 61.981 62.100 0.010 0.000 0.893 50 T CB 0.172 69.031 68.868 -0.015 0.000 1.138 50 T HN 0.435 nan 8.240 nan 0.000 0.529 51 V N 3.065 122.996 119.914 0.028 0.000 2.558 51 V HA 0.389 4.509 4.120 -0.000 0.000 0.261 51 V C -0.062 176.023 176.094 -0.015 0.000 0.958 51 V CA -1.320 61.011 62.300 0.052 0.000 0.852 51 V CB 0.563 32.421 31.823 0.057 0.000 1.067 51 V HN 0.391 nan 8.190 nan 0.000 0.468 52 R N 2.164 122.588 120.500 -0.127 0.000 2.890 52 R HA 0.109 4.449 4.340 -0.000 0.000 0.271 52 R C 0.268 176.319 176.300 -0.415 0.000 0.983 52 R CA 0.033 55.812 56.100 -0.535 0.000 1.145 52 R CB -0.194 29.358 30.300 -1.246 0.000 1.050 52 R HN 0.485 nan 8.270 nan 0.000 0.465 53 F N -2.432 117.483 119.950 -0.059 0.000 2.943 53 F HA -0.274 4.253 4.527 -0.000 0.000 0.258 53 F C 0.128 175.934 175.800 0.009 0.000 0.995 53 F CA 0.552 58.522 58.000 -0.050 0.000 0.896 53 F CB -1.312 37.611 39.000 -0.129 0.000 0.821 53 F HN 0.359 nan 8.300 nan 0.000 0.828 54 R N 0.498 121.056 120.500 0.096 0.000 2.888 54 R HA 0.903 5.243 4.340 -0.000 0.000 0.266 54 R C 0.432 176.779 176.300 0.079 0.000 1.020 54 R CA -0.711 55.447 56.100 0.097 0.000 0.963 54 R CB 1.797 32.139 30.300 0.069 0.000 1.197 54 R HN 0.748 nan 8.270 nan 0.000 0.481 55 G N -0.552 108.298 108.800 0.083 0.000 2.592 55 G HA2 0.383 4.343 3.960 -0.000 0.000 0.685 55 G HA3 0.383 4.343 3.960 -0.000 0.000 0.685 55 G C -0.168 174.785 174.900 0.088 0.000 1.278 55 G CA 0.091 45.235 45.100 0.073 0.000 0.822 55 G HN 1.052 nan 8.290 nan 0.000 0.652 56 G N -0.846 108.002 108.800 0.081 0.000 2.757 56 G HA2 0.541 4.501 3.960 -0.000 0.000 0.638 56 G HA3 0.541 4.501 3.960 -0.000 0.000 0.638 56 G C 1.123 176.091 174.900 0.114 0.000 1.344 56 G CA 1.143 46.301 45.100 0.096 0.000 0.855 56 G HN 3.185 nan 8.290 nan 0.000 0.537 57 G N -1.265 107.618 108.800 0.138 0.000 2.931 57 G HA2 0.489 4.449 3.960 -0.000 0.000 0.675 57 G HA3 0.489 4.449 3.960 -0.000 0.000 0.675 57 G C -0.373 174.606 174.900 0.132 0.000 1.339 57 G CA 0.506 45.704 45.100 0.164 0.000 0.866 57 G HN 2.373 nan 8.290 nan 0.000 0.616 58 H N 1.205 120.300 119.070 0.042 0.000 3.073 58 H HA 0.311 4.867 4.556 -0.000 0.000 0.340 58 H C 1.182 176.518 175.328 0.014 0.000 1.054 58 H CA 1.232 57.271 56.048 -0.015 0.000 1.372 58 H CB 0.757 30.483 29.762 -0.060 0.000 1.314 58 H HN 0.870 nan 8.280 nan 0.000 0.603 59 K N 2.523 122.556 120.400 -0.612 0.000 2.455 59 K HA 0.052 4.372 4.320 -0.000 0.000 0.269 59 K C -0.461 176.001 176.600 -0.229 0.000 0.972 59 K CA 0.212 56.278 56.287 -0.369 0.000 0.938 59 K CB 0.452 32.715 32.500 -0.395 0.000 0.931 59 K HN 0.743 nan 8.250 nan 0.000 0.507 60 R N 3.568 124.015 120.500 -0.089 0.000 2.510 60 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 60 R C -1.602 174.698 176.300 -0.000 0.000 1.084 60 R CA -0.703 55.389 56.100 -0.014 0.000 0.934 60 R CB 0.752 31.072 30.300 0.033 0.000 1.201 60 R HN 0.466 nan 8.270 nan 0.000 0.431 61 L N 5.149 126.370 121.223 -0.004 0.000 2.264 61 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 61 L C -0.416 176.451 176.870 -0.004 0.000 1.044 61 L CA -0.417 54.427 54.840 0.007 0.000 0.807 61 L CB 0.799 42.852 42.059 -0.009 0.000 1.192 61 L HN 0.682 nan 8.230 nan 0.000 0.425 62 Y N 5.220 125.488 120.300 -0.054 0.000 2.480 62 Y HA 0.128 4.678 4.550 -0.000 0.000 0.338 62 Y C 0.142 175.974 175.900 -0.113 0.000 1.220 62 Y CA 0.106 58.161 58.100 -0.075 0.000 1.430 62 Y CB 0.514 38.938 38.460 -0.061 0.000 1.311 62 Y HN 0.503 nan 8.280 nan 0.000 0.575 63 R N 7.269 127.073 120.500 -1.159 0.000 2.435 63 R HA 0.344 4.684 4.340 -0.000 0.000 0.308 63 R C -1.048 174.760 176.300 -0.821 0.000 0.975 63 R CA -0.839 54.791 56.100 -0.785 0.000 0.867 63 R CB 1.474 31.316 30.300 -0.763 0.000 1.171 63 R HN 0.756 nan 8.270 nan 0.000 0.470 64 I N 4.581 125.048 120.570 -0.173 0.000 2.696 64 I HA 0.269 4.438 4.170 -0.000 0.000 0.284 64 I C -0.305 175.738 176.117 -0.123 0.000 1.129 64 I CA -0.371 60.967 61.300 0.063 0.000 1.410 64 I CB 0.536 38.621 38.000 0.141 0.000 1.399 64 I HN 0.539 nan 8.210 nan 0.000 0.579 65 I N 3.822 124.238 120.570 -0.257 0.000 2.802 65 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 65 I C -1.181 174.662 176.117 -0.455 0.000 1.176 65 I CA -0.907 60.197 61.300 -0.326 0.000 1.025 65 I CB 1.117 38.838 38.000 -0.466 0.000 1.243 65 I HN 0.606 nan 8.210 nan 0.000 0.424 66 D N 4.356 124.638 120.400 -0.197 0.000 2.358 66 D HA 0.221 4.861 4.640 -0.000 0.000 0.258 66 D C -0.338 175.968 176.300 0.010 0.000 1.223 66 D CA 0.311 54.236 54.000 -0.125 0.000 0.886 66 D CB 0.133 40.905 40.800 -0.047 0.000 1.120 66 D HN 0.538 nan 8.370 nan 0.000 0.482 67 F N 2.010 121.868 119.950 -0.153 0.000 2.706 67 F HA 0.101 4.628 4.527 0.000 0.000 0.308 67 F C 0.799 176.397 175.800 -0.336 0.000 1.095 67 F CA -0.515 57.385 58.000 -0.166 0.000 1.244 67 F CB 0.622 39.565 39.000 -0.094 0.000 1.063 67 F HN 0.279 nan 8.300 nan 0.000 0.582 68 K N 0.703 120.875 120.400 -0.380 0.000 2.679 68 K HA 0.321 4.641 4.320 -0.000 0.000 0.188 68 K C 0.187 176.128 176.600 -1.097 0.000 1.055 68 K CA -0.541 55.056 56.287 -1.149 0.000 1.006 68 K CB 0.819 32.306 32.500 -1.688 0.000 1.317 68 K HN 0.005 nan 8.250 nan 0.000 0.584 69 R N 1.298 121.434 120.500 -0.607 0.000 2.346 69 R HA -0.030 4.310 4.340 -0.000 0.000 0.208 69 R C 0.145 176.225 176.300 -0.366 0.000 1.052 69 R CA 0.451 56.342 56.100 -0.349 0.000 1.116 69 R CB -0.052 30.206 30.300 -0.070 0.000 1.003 69 R HN 0.732 nan 8.270 nan 0.000 0.482 70 W N -0.962 120.093 121.300 -0.409 0.000 3.180 70 W HA 0.146 4.806 4.660 0.000 0.000 0.254 70 W C 0.608 176.958 176.519 -0.282 0.000 1.318 70 W CA -0.656 56.356 57.345 -0.555 0.000 1.608 70 W CB -0.236 28.770 29.460 -0.756 0.000 1.124 70 W HN -0.107 nan 8.180 nan 0.000 0.694 71 D N 1.909 122.296 120.400 -0.022 0.000 2.087 71 D HA -0.148 4.492 4.640 -0.000 0.000 0.192 71 D C 0.582 176.846 176.300 -0.061 0.000 0.993 71 D CA 1.625 55.641 54.000 0.027 0.000 0.828 71 D CB -0.251 40.470 40.800 -0.133 0.000 0.968 71 D HN 0.294 nan 8.370 nan 0.000 0.448 72 K N 1.238 121.533 120.400 -0.174 0.000 2.805 72 K HA 0.280 4.600 4.320 -0.000 0.000 0.227 72 K C -0.379 176.200 176.600 -0.034 0.000 1.207 72 K CA -0.309 55.853 56.287 -0.208 0.000 1.153 72 K CB 1.525 33.635 32.500 -0.651 0.000 1.688 72 K HN -0.116 nan 8.250 nan 0.000 0.467 73 V N 0.287 120.210 119.914 0.016 0.000 3.287 73 V HA 0.035 4.155 4.120 -0.000 0.000 0.306 73 V C 1.794 177.933 176.094 0.075 0.000 1.103 73 V CA 0.861 63.205 62.300 0.073 0.000 1.159 73 V CB 0.535 32.400 31.823 0.071 0.000 1.036 73 V HN 0.945 nan 8.190 nan 0.000 0.487 74 G N 2.029 110.885 108.800 0.094 0.000 2.448 74 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 74 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 74 G C 0.276 175.238 174.900 0.103 0.000 0.997 74 G CA 0.619 45.770 45.100 0.085 0.000 0.635 74 G HN 0.556 nan 8.290 nan 0.000 0.556 75 I N 3.518 124.164 120.570 0.128 0.000 2.337 75 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 75 I C -1.505 174.815 176.117 0.338 0.000 1.046 75 I CA -2.587 58.829 61.300 0.194 0.000 1.324 75 I CB 0.570 38.652 38.000 0.138 0.000 1.409 75 I HN 0.061 nan 8.210 nan 0.000 0.494 76 P HA 0.579 nan 4.420 nan 0.000 0.284 76 P C -1.086 176.187 177.300 -0.046 0.000 1.292 76 P CA -0.498 62.653 63.100 0.085 0.000 0.800 76 P CB 2.123 33.846 31.700 0.039 0.000 1.188 77 A N -0.346 122.305 122.820 -0.282 0.000 2.587 77 A HA 0.601 4.921 4.320 -0.000 0.000 0.293 77 A C -1.079 176.369 177.584 -0.228 0.000 1.087 77 A CA -0.687 51.111 52.037 -0.398 0.000 0.692 77 A CB 1.522 19.902 19.000 -1.033 0.000 1.291 77 A HN 0.473 nan 8.150 nan 0.000 0.407 78 K N 1.391 121.698 120.400 -0.156 0.000 2.206 78 K HA 0.540 4.860 4.320 -0.000 0.000 0.264 78 K C -0.951 175.545 176.600 -0.173 0.000 0.967 78 K CA -0.477 55.747 56.287 -0.104 0.000 0.844 78 K CB 1.407 33.898 32.500 -0.014 0.000 1.099 78 K HN 0.503 nan 8.250 nan 0.000 0.441 79 V N 4.830 124.653 119.914 -0.152 0.000 2.434 79 V HA -0.061 4.059 4.120 -0.000 0.000 0.281 79 V C 1.395 177.371 176.094 -0.195 0.000 1.005 79 V CA 0.467 62.663 62.300 -0.173 0.000 1.089 79 V CB 0.181 31.942 31.823 -0.104 0.000 0.978 79 V HN 0.988 nan 8.190 nan 0.000 0.474 80 A N 4.483 127.094 122.820 -0.347 0.000 1.854 80 A HA 0.557 4.877 4.320 -0.000 0.000 0.214 80 A C 1.089 178.586 177.584 -0.144 0.000 1.192 80 A CA 1.335 53.165 52.037 -0.346 0.000 0.611 80 A CB -0.040 18.566 19.000 -0.656 0.000 0.832 80 A HN 1.560 nan 8.150 nan 0.000 0.442 81 A N -2.335 120.404 122.820 -0.134 0.000 2.489 81 A HA 0.526 4.846 4.320 -0.000 0.000 0.293 81 A C -1.233 176.335 177.584 -0.026 0.000 1.004 81 A CA -0.654 51.352 52.037 -0.052 0.000 0.626 81 A CB -0.248 18.742 19.000 -0.017 0.000 1.345 81 A HN 0.352 nan 8.150 nan 0.000 0.447 82 I N 1.179 121.755 120.570 0.011 0.000 2.396 82 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 82 I C 0.454 176.611 176.117 0.067 0.000 0.999 82 I CA -0.050 61.273 61.300 0.039 0.000 1.310 82 I CB 1.292 39.317 38.000 0.042 0.000 1.404 82 I HN 0.682 nan 8.210 nan 0.000 0.496 83 E N 3.796 124.055 120.200 0.098 0.000 2.412 83 E HA 0.338 4.688 4.350 -0.000 0.000 0.255 83 E C -1.617 175.045 176.600 0.102 0.000 0.933 83 E CA -0.921 55.546 56.400 0.112 0.000 0.823 83 E CB 2.502 32.300 29.700 0.163 0.000 1.352 83 E HN 0.493 nan 8.360 nan 0.000 0.406 84 Y N 1.223 121.485 120.300 -0.064 0.000 2.331 84 Y HA 0.230 4.780 4.550 0.000 0.000 0.338 84 Y C -0.977 174.841 175.900 -0.137 0.000 0.976 84 Y CA -0.531 57.502 58.100 -0.111 0.000 1.137 84 Y CB 1.107 39.450 38.460 -0.195 0.000 1.172 84 Y HN 0.291 nan 8.280 nan 0.000 0.478 85 D N 8.408 128.476 120.400 -0.554 0.000 2.308 85 D HA 0.254 4.894 4.640 -0.000 0.000 0.242 85 D C -2.102 173.788 176.300 -0.683 0.000 1.059 85 D CA -2.300 51.407 54.000 -0.488 0.000 0.830 85 D CB 2.583 43.156 40.800 -0.379 0.000 1.161 85 D HN 0.406 nan 8.370 nan 0.000 0.494 86 P HA 0.013 nan 4.420 nan 0.000 0.235 86 P C 0.473 177.702 177.300 -0.119 0.000 1.177 86 P CA 0.325 63.316 63.100 -0.183 0.000 0.785 86 P CB 0.821 32.554 31.700 0.055 0.000 0.885 87 N N 0.714 119.316 118.700 -0.164 0.000 2.305 87 N HA -0.008 4.732 4.740 -0.000 0.000 0.179 87 N C 1.258 176.726 175.510 -0.070 0.000 1.019 87 N CA 0.530 53.528 53.050 -0.086 0.000 0.869 87 N CB -0.075 38.340 38.487 -0.120 0.000 1.000 87 N HN 0.382 nan 8.380 nan 0.000 0.431 88 R N 0.692 121.113 120.500 -0.132 0.000 2.668 88 R HA 0.439 4.779 4.340 -0.000 0.000 0.279 88 R C 0.950 177.147 176.300 -0.173 0.000 0.976 88 R CA -0.368 55.673 56.100 -0.098 0.000 0.978 88 R CB 0.835 31.102 30.300 -0.056 0.000 1.133 88 R HN -0.115 nan 8.270 nan 0.000 0.484 89 S N 0.608 116.209 115.700 -0.166 0.000 2.440 89 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 89 S C 1.140 175.502 174.600 -0.398 0.000 1.010 89 S CA 0.656 58.635 58.200 -0.368 0.000 0.972 89 S CB -0.292 62.766 63.200 -0.237 0.000 0.774 89 S HN 0.741 nan 8.310 nan 0.000 0.501 90 A N 1.706 124.400 122.820 -0.210 0.000 2.951 90 A HA 0.784 5.104 4.320 -0.000 0.000 0.239 90 A C 0.377 177.870 177.584 -0.152 0.000 1.623 90 A CA -0.982 50.968 52.037 -0.146 0.000 0.868 90 A CB 0.650 19.610 19.000 -0.066 0.000 1.712 90 A HN 0.390 nan 8.150 nan 0.000 0.558 91 R N -0.635 119.813 120.500 -0.086 0.000 2.807 91 R HA 0.494 4.834 4.340 -0.000 0.000 0.276 91 R C -0.790 175.492 176.300 -0.030 0.000 0.979 91 R CA -0.712 55.342 56.100 -0.077 0.000 0.928 91 R CB 1.754 32.046 30.300 -0.014 0.000 1.191 91 R HN 0.751 nan 8.270 nan 0.000 0.471 92 I N -1.365 119.193 120.570 -0.020 0.000 3.076 92 I HA 0.863 5.033 4.170 -0.000 0.000 0.313 92 I C -0.861 175.317 176.117 0.102 0.000 1.053 92 I CA -1.005 60.326 61.300 0.053 0.000 1.048 92 I CB 1.619 39.648 38.000 0.048 0.000 1.264 92 I HN 0.669 nan 8.210 nan 0.000 0.498 93 A N 3.548 126.451 122.820 0.139 0.000 2.455 93 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 93 A C -1.314 176.262 177.584 -0.013 0.000 1.040 93 A CA -0.590 51.484 52.037 0.062 0.000 0.697 93 A CB 1.466 20.469 19.000 0.005 0.000 1.265 93 A HN 0.844 nan 8.150 nan 0.000 0.407 94 L N 3.218 124.343 121.223 -0.164 0.000 2.276 94 L HA 0.587 4.927 4.340 -0.000 0.000 0.286 94 L C -1.427 175.182 176.870 -0.434 0.000 1.061 94 L CA -0.877 53.666 54.840 -0.495 0.000 0.807 94 L CB 1.011 42.721 42.059 -0.581 0.000 1.177 94 L HN 0.703 nan 8.230 nan 0.000 0.429 95 L N 3.136 124.111 121.223 -0.414 0.000 2.362 95 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 95 L C -0.483 176.190 176.870 -0.329 0.000 1.002 95 L CA -0.732 53.864 54.840 -0.407 0.000 0.818 95 L CB 1.185 43.043 42.059 -0.335 0.000 1.298 95 L HN 0.329 nan 8.230 nan 0.000 0.420 96 H N 2.069 121.058 119.070 -0.135 0.000 2.724 96 H HA 0.342 4.898 4.556 -0.000 0.000 0.278 96 H C -0.579 174.719 175.328 -0.050 0.000 1.159 96 H CA -0.651 55.360 56.048 -0.061 0.000 1.254 96 H CB 0.063 29.796 29.762 -0.047 0.000 1.412 96 H HN 0.553 nan 8.280 nan 0.000 0.488 97 Y N 0.932 121.268 120.300 0.059 0.000 2.469 97 Y HA -0.191 4.359 4.550 -0.000 0.000 0.353 97 Y C 1.971 177.895 175.900 0.039 0.000 1.269 97 Y CA 0.199 58.318 58.100 0.030 0.000 1.504 97 Y CB 0.691 39.158 38.460 0.011 0.000 1.369 97 Y HN 0.289 nan 8.280 nan 0.000 0.654 98 V N 0.611 120.648 119.914 0.206 0.000 2.343 98 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 98 V C 1.958 178.115 176.094 0.104 0.000 1.051 98 V CA 2.127 64.499 62.300 0.120 0.000 1.036 98 V CB -0.530 31.355 31.823 0.103 0.000 0.654 98 V HN 0.855 nan 8.190 nan 0.000 0.451 99 D N -0.196 120.279 120.400 0.125 0.000 2.172 99 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 99 D C 1.759 178.090 176.300 0.052 0.000 0.999 99 D CA 2.069 56.110 54.000 0.068 0.000 0.856 99 D CB 0.034 40.857 40.800 0.039 0.000 0.934 99 D HN 0.553 nan 8.370 nan 0.000 0.453 100 G N 0.131 108.975 108.800 0.075 0.000 3.031 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.198 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.198 100 G C 0.224 175.157 174.900 0.054 0.000 1.242 100 G CA 0.329 45.452 45.100 0.039 0.000 0.878 100 G HN 0.542 nan 8.290 nan 0.000 0.493 101 E N 1.794 122.029 120.200 0.058 0.000 2.485 101 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 101 E C -0.162 176.514 176.600 0.128 0.000 1.090 101 E CA 0.484 56.920 56.400 0.060 0.000 0.987 101 E CB 0.253 29.965 29.700 0.020 0.000 0.974 101 E HN 0.456 nan 8.360 nan 0.000 0.455 102 K N 2.693 123.153 120.400 0.099 0.000 2.328 102 K HA 0.585 4.905 4.320 -0.000 0.000 0.246 102 K C -0.547 176.075 176.600 0.038 0.000 0.955 102 K CA -0.858 55.489 56.287 0.099 0.000 0.817 102 K CB 1.964 34.513 32.500 0.082 0.000 1.208 102 K HN 0.542 nan 8.250 nan 0.000 0.432 103 R N 0.905 121.394 120.500 -0.018 0.000 2.733 103 R HA 0.335 4.674 4.340 -0.000 0.000 0.272 103 R C -1.383 174.830 176.300 -0.144 0.000 1.029 103 R CA -1.061 55.029 56.100 -0.017 0.000 0.888 103 R CB 0.564 30.906 30.300 0.069 0.000 1.251 103 R HN 0.443 nan 8.270 nan 0.000 0.464 104 Y N 0.254 120.540 120.300 -0.024 0.000 2.420 104 Y HA 0.598 5.148 4.550 -0.000 0.000 0.334 104 Y C -0.020 175.855 175.900 -0.043 0.000 1.094 104 Y CA -0.810 57.259 58.100 -0.051 0.000 1.126 104 Y CB 1.803 40.208 38.460 -0.091 0.000 1.217 104 Y HN 0.454 nan 8.280 nan 0.000 0.462 105 I N 3.332 123.996 120.570 0.157 0.000 2.828 105 I HA 0.440 4.610 4.170 -0.000 0.000 0.302 105 I C -1.062 175.147 176.117 0.153 0.000 1.101 105 I CA -1.359 60.021 61.300 0.134 0.000 1.031 105 I CB 1.739 39.795 38.000 0.092 0.000 1.231 105 I HN 0.599 nan 8.210 nan 0.000 0.427 106 I N 6.556 127.246 120.570 0.200 0.000 2.517 106 I HA 0.453 4.623 4.170 -0.000 0.000 0.285 106 I C 0.034 176.234 176.117 0.137 0.000 1.106 106 I CA -0.220 61.187 61.300 0.177 0.000 1.402 106 I CB 0.635 38.783 38.000 0.247 0.000 1.399 106 I HN 0.787 nan 8.210 nan 0.000 0.535 107 A N 10.022 132.884 122.820 0.070 0.000 2.438 107 A HA 0.453 4.773 4.320 -0.000 0.000 0.280 107 A C -2.353 175.211 177.584 -0.033 0.000 1.160 107 A CA -1.133 50.922 52.037 0.030 0.000 0.821 107 A CB -0.535 18.478 19.000 0.023 0.000 1.101 107 A HN 0.652 nan 8.150 nan 0.000 0.515 108 P HA 0.207 nan 4.420 nan 0.000 0.281 108 P C -0.599 176.621 177.300 -0.133 0.000 1.264 108 P CA -0.551 62.398 63.100 -0.251 0.000 0.824 108 P CB 0.784 32.206 31.700 -0.462 0.000 1.092 109 D N -0.527 119.794 120.400 -0.132 0.000 2.506 109 D HA 0.234 4.874 4.640 -0.000 0.000 0.234 109 D C 1.587 177.861 176.300 -0.043 0.000 1.143 109 D CA 2.372 56.334 54.000 -0.064 0.000 0.871 109 D CB 0.016 40.784 40.800 -0.053 0.000 1.190 109 D HN 0.712 nan 8.370 nan 0.000 0.459 110 G N 3.045 111.833 108.800 -0.021 0.000 5.045 110 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.229 110 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.229 110 G C 0.380 175.276 174.900 -0.008 0.000 1.440 110 G CA 0.006 45.099 45.100 -0.011 0.000 0.936 110 G HN 0.698 nan 8.290 nan 0.000 0.690 111 L N 2.593 123.810 121.223 -0.010 0.000 3.049 111 L HA 0.007 4.347 4.340 -0.000 0.000 0.302 111 L C 0.599 177.464 176.870 -0.009 0.000 0.961 111 L CA 1.602 56.437 54.840 -0.007 0.000 1.022 111 L CB -0.869 41.187 42.059 -0.005 0.000 1.553 111 L HN 0.707 nan 8.230 nan 0.000 0.439 112 Q N 2.214 122.009 119.800 -0.008 0.000 2.180 112 Q HA 0.484 4.824 4.340 -0.000 0.000 0.241 112 Q C -0.296 175.693 176.000 -0.017 0.000 0.970 112 Q CA -0.716 55.082 55.803 -0.008 0.000 0.919 112 Q CB 1.913 30.649 28.738 -0.003 0.000 1.222 112 Q HN 0.530 nan 8.270 nan 0.000 0.482 113 V N 1.006 120.910 119.914 -0.016 0.000 2.715 113 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 113 V C 1.203 177.285 176.094 -0.022 0.000 1.054 113 V CA 1.300 63.584 62.300 -0.027 0.000 1.077 113 V CB 0.431 32.240 31.823 -0.023 0.000 0.972 113 V HN 1.059 nan 8.190 nan 0.000 0.484 114 G N 2.979 111.761 108.800 -0.030 0.000 2.313 114 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 114 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 114 G C 0.271 175.157 174.900 -0.023 0.000 1.023 114 G CA 0.032 45.120 45.100 -0.018 0.000 0.626 114 G HN 0.626 nan 8.290 nan 0.000 0.503 115 Q N 0.572 120.356 119.800 -0.027 0.000 2.428 115 Q HA 0.400 4.740 4.340 -0.000 0.000 0.276 115 Q C 0.152 176.127 176.000 -0.042 0.000 1.059 115 Q CA 0.563 56.350 55.803 -0.027 0.000 0.923 115 Q CB 0.483 29.207 28.738 -0.023 0.000 1.283 115 Q HN 0.494 nan 8.270 nan 0.000 0.447 116 Q N 1.724 121.502 119.800 -0.036 0.000 2.327 116 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 116 Q C -1.670 174.302 176.000 -0.048 0.000 1.022 116 Q CA -0.421 55.352 55.803 -0.050 0.000 0.773 116 Q CB 1.844 30.564 28.738 -0.030 0.000 1.251 116 Q HN 0.500 nan 8.270 nan 0.000 0.457 117 V N 4.021 123.886 119.914 -0.081 0.000 2.881 117 V HA 0.862 4.982 4.120 -0.000 0.000 0.316 117 V C -1.367 174.687 176.094 -0.067 0.000 1.070 117 V CA -0.398 61.867 62.300 -0.059 0.000 0.976 117 V CB 1.999 33.787 31.823 -0.058 0.000 1.038 117 V HN 0.587 nan 8.190 nan 0.000 0.446 118 V N 4.625 124.542 119.914 0.004 0.000 3.048 118 V HA 0.934 5.054 4.120 -0.000 0.000 0.303 118 V C -0.556 175.603 176.094 0.109 0.000 1.214 118 V CA 0.168 62.506 62.300 0.064 0.000 0.984 118 V CB 2.034 33.902 31.823 0.075 0.000 1.054 118 V HN 1.648 nan 8.190 nan 0.000 0.430 119 A N 3.474 126.394 122.820 0.168 0.000 2.330 119 A HA 1.064 5.384 4.320 -0.000 0.000 0.327 119 A C 0.123 177.828 177.584 0.201 0.000 1.155 119 A CA 0.045 52.198 52.037 0.193 0.000 0.803 119 A CB 1.444 20.570 19.000 0.209 0.000 1.208 119 A HN 2.496 nan 8.150 nan 0.000 0.477 120 G N 1.319 110.253 108.800 0.222 0.000 2.368 120 G HA2 0.403 4.363 3.960 -0.000 0.000 0.303 120 G HA3 0.403 4.363 3.960 -0.000 0.000 0.303 120 G C -3.019 171.920 174.900 0.064 0.000 1.590 120 G CA -0.475 44.731 45.100 0.176 0.000 0.938 120 G HN 0.275 nan 8.290 nan 0.000 0.675 121 P HA 0.035 nan 4.420 nan 0.000 0.236 121 P C 0.671 178.071 177.300 0.166 0.000 1.172 121 P CA 1.669 64.641 63.100 -0.213 0.000 0.759 121 P CB 0.173 31.587 31.700 -0.476 0.000 0.843 122 D N -1.302 119.171 120.400 0.123 0.000 2.525 122 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 122 D C 0.670 177.032 176.300 0.103 0.000 1.000 122 D CA -0.183 53.896 54.000 0.131 0.000 0.923 122 D CB -1.355 39.506 40.800 0.102 0.000 1.101 122 D HN -0.061 nan 8.370 nan 0.000 0.493 123 A N 2.359 125.232 122.820 0.089 0.000 2.616 123 A HA 0.096 4.416 4.320 -0.000 0.000 0.242 123 A C -1.859 175.765 177.584 0.067 0.000 0.987 123 A CA -0.339 51.743 52.037 0.075 0.000 0.800 123 A CB -0.611 18.436 19.000 0.078 0.000 0.883 123 A HN 0.229 nan 8.150 nan 0.000 0.496 124 P HA 0.030 nan 4.420 nan 0.000 0.267 124 P C -0.150 177.177 177.300 0.045 0.000 1.200 124 P CA -0.191 62.937 63.100 0.046 0.000 0.772 124 P CB 0.361 32.083 31.700 0.036 0.000 0.855 125 I N 3.226 123.821 120.570 0.041 0.000 2.472 125 I HA 0.027 4.197 4.170 -0.000 0.000 0.305 125 I C 1.091 177.229 176.117 0.035 0.000 1.196 125 I CA 0.863 62.186 61.300 0.039 0.000 1.613 125 I CB -1.888 36.133 38.000 0.034 0.000 1.501 125 I HN 0.493 nan 8.210 nan 0.000 0.754 126 Q N 2.870 122.694 119.800 0.039 0.000 2.527 126 Q HA 0.376 4.716 4.340 -0.000 0.000 0.280 126 Q C -0.952 175.077 176.000 0.049 0.000 0.977 126 Q CA -0.996 54.830 55.803 0.038 0.000 0.837 126 Q CB 1.652 30.408 28.738 0.029 0.000 1.454 126 Q HN -0.077 nan 8.270 nan 0.000 0.387 127 V N 2.082 122.026 119.914 0.051 0.000 2.886 127 V HA -0.050 4.070 4.120 -0.000 0.000 0.294 127 V C 1.486 177.621 176.094 0.068 0.000 1.219 127 V CA 2.569 64.908 62.300 0.064 0.000 1.334 127 V CB -0.665 31.179 31.823 0.035 0.000 0.828 127 V HN 1.151 nan 8.190 nan 0.000 0.480 128 G N 4.176 113.047 108.800 0.118 0.000 2.659 128 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.212 128 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.212 128 G C 0.244 175.188 174.900 0.074 0.000 1.226 128 G CA 0.034 45.191 45.100 0.095 0.000 0.739 128 G HN 0.672 nan 8.290 nan 0.000 0.528 129 N N 2.289 121.025 118.700 0.059 0.000 2.454 129 N HA 0.512 5.252 4.740 -0.000 0.000 0.254 129 N C 0.276 175.822 175.510 0.059 0.000 1.228 129 N CA 1.067 54.152 53.050 0.058 0.000 0.900 129 N CB 1.295 39.814 38.487 0.053 0.000 1.089 129 N HN 1.101 nan 8.380 nan 0.000 0.449 130 A N 1.208 124.078 122.820 0.082 0.000 2.423 130 A HA 0.853 5.173 4.320 -0.000 0.000 0.304 130 A C -0.824 176.816 177.584 0.095 0.000 1.104 130 A CA -0.453 51.636 52.037 0.086 0.000 0.757 130 A CB 0.980 20.059 19.000 0.132 0.000 1.313 130 A HN 0.482 nan 8.150 nan 0.000 0.423 131 L N -2.178 118.987 121.223 -0.097 0.000 2.995 131 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 131 L C -3.027 173.253 176.870 -0.982 0.000 1.010 131 L CA -1.753 52.767 54.840 -0.534 0.000 1.019 131 L CB 0.253 42.150 42.059 -0.269 0.000 1.601 131 L HN 0.270 nan 8.230 nan 0.000 0.360 132 P HA 0.398 nan 4.420 nan 0.000 0.287 132 P C 0.989 178.139 177.300 -0.251 0.000 1.281 132 P CA -0.296 62.371 63.100 -0.722 0.000 0.781 132 P CB 0.783 32.016 31.700 -0.778 0.000 0.903 133 L N 3.153 124.271 121.223 -0.175 0.000 2.113 133 L HA -0.336 4.004 4.340 -0.000 0.000 0.221 133 L C 2.344 179.225 176.870 0.018 0.000 1.084 133 L CA 2.028 56.830 54.840 -0.063 0.000 0.787 133 L CB -0.539 41.485 42.059 -0.058 0.000 0.893 133 L HN 0.498 nan 8.230 nan 0.000 0.440 134 R N -1.449 119.096 120.500 0.075 0.000 2.189 134 R HA -0.136 4.204 4.340 -0.000 0.000 0.223 134 R C 1.779 178.174 176.300 0.159 0.000 1.092 134 R CA 1.262 57.439 56.100 0.128 0.000 0.989 134 R CB -0.522 29.869 30.300 0.151 0.000 0.876 134 R HN 0.215 nan 8.270 nan 0.000 0.457 135 F N 0.984 120.872 119.950 -0.103 0.000 2.743 135 F HA 0.244 4.771 4.527 -0.000 0.000 0.297 135 F C 0.473 176.235 175.800 -0.063 0.000 1.131 135 F CA -0.852 57.099 58.000 -0.080 0.000 1.426 135 F CB 0.124 39.065 39.000 -0.098 0.000 1.116 135 F HN -0.147 nan 8.300 nan 0.000 0.583 136 I N 1.907 122.541 120.570 0.107 0.000 2.337 136 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 136 I C -2.158 173.971 176.117 0.019 0.000 1.046 136 I CA -3.063 58.265 61.300 0.047 0.000 1.324 136 I CB -0.141 37.873 38.000 0.022 0.000 1.409 136 I HN -0.229 nan 8.210 nan 0.000 0.494 137 P HA -0.107 nan 4.420 nan 0.000 0.259 137 P C -0.162 177.139 177.300 0.003 0.000 1.163 137 P CA 0.048 63.148 63.100 0.001 0.000 0.760 137 P CB 0.251 31.953 31.700 0.004 0.000 0.762 138 V N 4.489 124.402 119.914 -0.002 0.000 2.509 138 V HA 0.258 4.378 4.120 -0.000 0.000 0.297 138 V C 1.392 177.488 176.094 0.004 0.000 1.014 138 V CA 2.178 64.479 62.300 0.001 0.000 1.127 138 V CB -0.464 31.358 31.823 -0.001 0.000 0.925 138 V HN 0.982 nan 8.190 nan 0.000 0.480 139 G N 3.822 112.626 108.800 0.007 0.000 2.307 139 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.210 139 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.210 139 G C 0.379 175.286 174.900 0.012 0.000 1.005 139 G CA 0.226 45.331 45.100 0.009 0.000 0.634 139 G HN 1.584 nan 8.290 nan 0.000 0.496 140 T N 0.688 115.250 114.554 0.014 0.000 2.946 140 T HA 0.476 4.826 4.350 -0.000 0.000 0.311 140 T C 0.799 175.513 174.700 0.024 0.000 1.063 140 T CA 0.180 62.292 62.100 0.020 0.000 1.139 140 T CB 1.660 70.541 68.868 0.021 0.000 0.994 140 T HN 1.732 nan 8.240 nan 0.000 0.547 141 V N 1.116 121.049 119.914 0.031 0.000 2.743 141 V HA 0.885 5.005 4.120 -0.000 0.000 0.301 141 V C 0.191 176.322 176.094 0.061 0.000 1.057 141 V CA -0.872 61.451 62.300 0.039 0.000 1.006 141 V CB 1.160 33.006 31.823 0.037 0.000 1.024 141 V HN 1.025 nan 8.190 nan 0.000 0.473 142 V N 3.587 123.545 119.914 0.073 0.000 3.178 142 V HA 0.703 4.823 4.120 -0.000 0.000 0.302 142 V C -1.220 174.960 176.094 0.144 0.000 1.262 142 V CA -0.304 62.059 62.300 0.104 0.000 1.030 142 V CB 2.238 34.079 31.823 0.029 0.000 1.074 142 V HN 1.515 nan 8.190 nan 0.000 0.438 143 H N 2.970 122.039 119.070 -0.001 0.000 2.864 143 H HA 0.813 5.369 4.556 -0.000 0.000 0.354 143 H C 0.086 175.402 175.328 -0.019 0.000 1.208 143 H CA -0.451 55.591 56.048 -0.010 0.000 1.191 143 H CB 1.501 31.260 29.762 -0.005 0.000 1.889 143 H HN 2.199 nan 8.280 nan 0.000 0.574 144 A N 0.519 123.286 122.820 -0.088 0.000 2.018 144 A HA -0.060 4.260 4.320 -0.000 0.000 0.263 144 A C -0.453 177.029 177.584 -0.171 0.000 1.361 144 A CA 0.744 52.663 52.037 -0.196 0.000 0.737 144 A CB -2.409 16.433 19.000 -0.265 0.000 1.189 144 A HN 0.537 nan 8.150 nan 0.000 0.304 145 V N 2.003 121.851 119.914 -0.110 0.000 2.834 145 V HA 0.496 4.616 4.120 -0.000 0.000 0.313 145 V C 0.730 176.799 176.094 -0.043 0.000 1.060 145 V CA -0.699 61.565 62.300 -0.060 0.000 0.989 145 V CB 1.824 33.626 31.823 -0.035 0.000 1.041 145 V HN 0.731 nan 8.190 nan 0.000 0.459 146 E N 0.806 121.018 120.200 0.020 0.000 2.231 146 E HA 0.259 4.609 4.350 -0.000 0.000 0.277 146 E C 0.158 176.794 176.600 0.059 0.000 0.999 146 E CA -0.614 55.824 56.400 0.064 0.000 0.827 146 E CB 1.900 31.705 29.700 0.175 0.000 1.101 146 E HN 0.529 nan 8.360 nan 0.000 0.393 147 L N 2.426 123.683 121.223 0.058 0.000 2.168 147 L HA 0.122 4.462 4.340 -0.000 0.000 0.203 147 L C 0.188 177.108 176.870 0.083 0.000 1.078 147 L CA 1.682 56.552 54.840 0.050 0.000 0.780 147 L CB 0.272 42.357 42.059 0.042 0.000 0.939 147 L HN 0.465 nan 8.230 nan 0.000 0.451 148 E N 1.378 121.647 120.200 0.114 0.000 2.187 148 E HA 0.313 4.663 4.350 -0.000 0.000 0.268 148 E C -2.430 174.282 176.600 0.187 0.000 0.896 148 E CA -2.547 53.939 56.400 0.143 0.000 0.766 148 E CB 1.487 31.256 29.700 0.115 0.000 1.142 148 E HN 0.055 nan 8.360 nan 0.000 0.408 149 P HA -0.100 nan 4.420 nan 0.000 0.265 149 P C -0.356 177.029 177.300 0.141 0.000 1.187 149 P CA 0.188 63.439 63.100 0.252 0.000 0.766 149 P CB 0.626 32.548 31.700 0.370 0.000 0.820 150 K N 0.649 121.108 120.400 0.098 0.000 3.529 150 K HA -0.166 4.154 4.320 -0.000 0.000 0.313 150 K C 0.722 177.504 176.600 0.304 0.000 1.316 150 K CA 1.320 57.471 56.287 -0.227 0.000 0.988 150 K CB -1.875 30.408 32.500 -0.361 0.000 1.252 150 K HN 0.648 nan 8.250 nan 0.000 0.438 151 K N 0.761 121.369 120.400 0.347 0.000 2.374 151 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 151 K C 0.634 177.396 176.600 0.270 0.000 1.023 151 K CA 0.550 56.996 56.287 0.265 0.000 1.103 151 K CB 0.765 33.361 32.500 0.161 0.000 0.848 151 K HN 0.376 nan 8.250 nan 0.000 0.528 152 G N 2.104 111.111 108.800 0.346 0.000 3.399 152 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.685 152 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.685 152 G C -0.001 174.922 174.900 0.038 0.000 0.952 152 G CA -0.510 44.655 45.100 0.109 0.000 0.793 152 G HN 0.396 nan 8.290 nan 0.000 0.492 153 A N 2.201 124.988 122.820 -0.055 0.000 2.617 153 A HA 0.306 4.626 4.320 -0.000 0.000 0.232 153 A C 1.348 178.797 177.584 -0.225 0.000 1.027 153 A CA 1.776 53.714 52.037 -0.166 0.000 0.806 153 A CB 0.067 18.877 19.000 -0.317 0.000 0.908 153 A HN 1.343 nan 8.150 nan 0.000 0.484 154 K N 0.399 120.695 120.400 -0.172 0.000 2.608 154 K HA 0.232 4.552 4.320 -0.000 0.000 0.209 154 K C -1.138 175.395 176.600 -0.111 0.000 1.369 154 K CA -0.214 55.993 56.287 -0.134 0.000 1.029 154 K CB 0.318 32.794 32.500 -0.040 0.000 1.139 154 K HN 0.486 nan 8.250 nan 0.000 0.623 155 L N 0.392 121.546 121.223 -0.116 0.000 2.309 155 L HA 0.593 4.933 4.340 -0.000 0.000 0.261 155 L C -0.411 176.419 176.870 -0.067 0.000 1.021 155 L CA -0.727 54.070 54.840 -0.071 0.000 0.823 155 L CB 1.438 43.475 42.059 -0.038 0.000 1.366 155 L HN 0.172 nan 8.230 nan 0.000 0.423 156 A N 1.863 124.667 122.820 -0.025 0.000 1.900 156 A HA -0.172 4.148 4.320 -0.000 0.000 0.251 156 A C 0.762 178.353 177.584 0.010 0.000 1.334 156 A CA 1.460 53.503 52.037 0.010 0.000 0.728 156 A CB -1.091 17.933 19.000 0.040 0.000 1.197 156 A HN 0.849 nan 8.150 nan 0.000 0.278 157 R N -0.132 120.366 120.500 -0.004 0.000 2.504 157 R HA 0.516 4.856 4.340 -0.000 0.000 0.341 157 R C 0.563 176.869 176.300 0.010 0.000 0.905 157 R CA 0.296 56.392 56.100 -0.006 0.000 1.133 157 R CB 0.094 30.336 30.300 -0.097 0.000 1.704 157 R HN 1.444 nan 8.270 nan 0.000 0.503 158 A N 1.834 124.661 122.820 0.012 0.000 2.279 158 A HA 0.727 5.047 4.320 -0.000 0.000 0.303 158 A C 0.397 177.985 177.584 0.008 0.000 1.108 158 A CA -0.201 51.843 52.037 0.011 0.000 0.830 158 A CB 0.490 19.509 19.000 0.031 0.000 1.106 158 A HN 0.342 nan 8.150 nan 0.000 0.493 159 A N 0.428 123.236 122.820 -0.020 0.000 2.568 159 A HA 0.373 4.693 4.320 -0.000 0.000 0.273 159 A C 1.640 179.252 177.584 0.046 0.000 0.978 159 A CA 1.228 53.260 52.037 -0.009 0.000 0.946 159 A CB -1.407 17.598 19.000 0.007 0.000 0.842 159 A HN 2.795 nan 8.150 nan 0.000 0.484 160 G N 2.823 111.633 108.800 0.017 0.000 2.258 160 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.274 160 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.274 160 G C 0.514 175.424 174.900 0.016 0.000 1.021 160 G CA 1.414 46.523 45.100 0.014 0.000 0.798 160 G HN 2.216 nan 8.290 nan 0.000 0.507 161 T N -2.492 112.072 114.554 0.017 0.000 2.862 161 T HA 0.860 5.210 4.350 -0.000 0.000 0.276 161 T C 0.336 175.054 174.700 0.031 0.000 0.974 161 T CA 0.570 62.685 62.100 0.026 0.000 0.966 161 T CB 2.274 71.160 68.868 0.031 0.000 1.072 161 T HN 2.002 nan 8.240 nan 0.000 0.538 162 S N -1.067 114.656 115.700 0.039 0.000 2.663 162 S HA 0.672 5.142 4.470 -0.000 0.000 0.264 162 S C -1.629 172.996 174.600 0.041 0.000 1.112 162 S CA -0.697 57.536 58.200 0.055 0.000 0.823 162 S CB 0.695 63.922 63.200 0.045 0.000 1.111 162 S HN 1.865 nan 8.310 nan 0.000 0.476 163 A N 0.450 123.296 122.820 0.043 0.000 2.475 163 A HA 0.830 5.150 4.320 -0.000 0.000 0.301 163 A C -1.107 176.492 177.584 0.025 0.000 1.059 163 A CA -0.575 51.478 52.037 0.027 0.000 0.710 163 A CB 1.955 20.965 19.000 0.017 0.000 1.288 163 A HN 0.913 nan 8.150 nan 0.000 0.408 164 Q N 2.279 122.089 119.800 0.017 0.000 2.331 164 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 164 Q C -0.652 175.354 176.000 0.011 0.000 1.006 164 Q CA -0.840 54.973 55.803 0.016 0.000 0.818 164 Q CB 0.913 29.660 28.738 0.015 0.000 1.276 164 Q HN 0.680 nan 8.270 nan 0.000 0.450 165 I N 2.811 123.387 120.570 0.010 0.000 2.948 165 I HA -0.112 4.058 4.170 -0.000 0.000 0.290 165 I C 0.691 176.812 176.117 0.007 0.000 1.226 165 I CA 0.797 62.101 61.300 0.007 0.000 1.413 165 I CB 0.641 38.646 38.000 0.007 0.000 1.352 165 I HN 0.870 nan 8.210 nan 0.000 0.597 166 Q N 1.565 121.369 119.800 0.006 0.000 2.101 166 Q HA 0.367 4.707 4.340 -0.000 0.000 0.236 166 Q C -0.161 175.845 176.000 0.009 0.000 0.772 166 Q CA 0.520 56.327 55.803 0.008 0.000 0.944 166 Q CB 1.365 30.107 28.738 0.008 0.000 1.171 166 Q HN 0.993 nan 8.270 nan 0.000 0.463 167 G N -0.278 108.528 108.800 0.010 0.000 2.339 167 G HA2 0.333 4.293 3.960 -0.000 0.000 0.302 167 G HA3 0.333 4.293 3.960 -0.000 0.000 0.302 167 G C -1.638 173.273 174.900 0.018 0.000 1.425 167 G CA -1.035 44.072 45.100 0.012 0.000 0.899 167 G HN -0.012 nan 8.290 nan 0.000 0.619 168 R N -0.333 120.179 120.500 0.019 0.000 2.832 168 R HA 0.805 5.145 4.340 -0.000 0.000 0.271 168 R C -0.908 175.417 176.300 0.041 0.000 0.996 168 R CA -0.867 55.250 56.100 0.028 0.000 0.977 168 R CB 2.307 32.615 30.300 0.014 0.000 1.168 168 R HN 0.550 nan 8.270 nan 0.000 0.482 169 E N 0.142 120.379 120.200 0.062 0.000 2.683 169 E HA 0.207 4.557 4.350 -0.000 0.000 0.339 169 E C -0.507 176.140 176.600 0.079 0.000 0.921 169 E CA 0.113 56.555 56.400 0.071 0.000 0.786 169 E CB 1.504 31.258 29.700 0.091 0.000 1.363 169 E HN 0.863 nan 8.360 nan 0.000 0.401 170 G N 3.707 112.526 108.800 0.031 0.000 2.574 170 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.282 170 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.282 170 G C 0.311 175.195 174.900 -0.025 0.000 1.257 170 G CA 0.331 45.423 45.100 -0.014 0.000 0.956 170 G HN 0.660 nan 8.290 nan 0.000 0.560 171 D N 0.283 120.611 120.400 -0.121 0.000 2.338 171 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 171 D C 0.214 176.546 176.300 0.054 0.000 1.095 171 D CA 0.822 54.789 54.000 -0.055 0.000 0.888 171 D CB -0.020 40.719 40.800 -0.102 0.000 0.899 171 D HN 0.234 nan 8.370 nan 0.000 0.525 172 Y N -0.387 119.930 120.300 0.028 0.000 2.528 172 Y HA 0.501 5.051 4.550 -0.000 0.000 0.335 172 Y C 0.285 176.174 175.900 -0.018 0.000 1.093 172 Y CA -1.602 56.490 58.100 -0.013 0.000 1.134 172 Y CB 1.544 39.960 38.460 -0.074 0.000 1.253 172 Y HN -0.365 nan 8.280 nan 0.000 0.478 173 V N 3.653 123.653 119.914 0.144 0.000 3.049 173 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 173 V C -1.151 174.944 176.094 0.000 0.000 1.148 173 V CA -0.987 61.345 62.300 0.053 0.000 0.990 173 V CB 2.090 33.932 31.823 0.032 0.000 1.039 173 V HN 0.595 nan 8.190 nan 0.000 0.430 174 I N 5.935 126.507 120.570 0.004 0.000 2.353 174 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 174 I C -0.453 175.659 176.117 -0.008 0.000 0.992 174 I CA -0.367 60.928 61.300 -0.008 0.000 1.268 174 I CB 1.211 39.214 38.000 0.006 0.000 1.387 174 I HN 0.365 nan 8.210 nan 0.000 0.478 175 L N 5.284 126.498 121.223 -0.014 0.000 2.301 175 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 175 L C -0.228 176.641 176.870 -0.002 0.000 1.016 175 L CA -0.915 53.921 54.840 -0.008 0.000 0.821 175 L CB 2.265 44.316 42.059 -0.014 0.000 1.346 175 L HN 0.546 nan 8.230 nan 0.000 0.429 176 R N 1.553 122.055 120.500 0.004 0.000 2.412 176 R HA 0.513 4.853 4.340 -0.000 0.000 0.304 176 R C -1.416 174.889 176.300 0.009 0.000 1.066 176 R CA -0.443 55.661 56.100 0.007 0.000 0.923 176 R CB 0.580 30.885 30.300 0.009 0.000 1.156 176 R HN 0.499 nan 8.270 nan 0.000 0.513 177 L N 6.016 127.243 121.223 0.008 0.000 2.416 177 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 177 L C -1.323 175.555 176.870 0.013 0.000 1.161 177 L CA -2.028 52.818 54.840 0.009 0.000 0.845 177 L CB 0.707 42.771 42.059 0.007 0.000 1.119 177 L HN 0.455 nan 8.230 nan 0.000 0.464 178 P HA -0.229 nan 4.420 nan 0.000 0.224 178 P C 0.589 177.900 177.300 0.019 0.000 1.138 178 P CA 1.236 64.347 63.100 0.019 0.000 0.791 178 P CB 0.113 31.825 31.700 0.022 0.000 0.750 179 S N -3.911 111.799 115.700 0.017 0.000 2.549 179 S HA 0.400 4.870 4.470 -0.000 0.000 0.225 179 S C 1.618 176.228 174.600 0.016 0.000 1.039 179 S CA 0.296 58.506 58.200 0.018 0.000 0.942 179 S CB 0.812 64.023 63.200 0.019 0.000 0.881 179 S HN 0.341 nan 8.310 nan 0.000 0.503 180 G N 2.135 110.944 108.800 0.014 0.000 2.307 180 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.210 180 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.210 180 G C -0.063 174.844 174.900 0.012 0.000 1.005 180 G CA -0.072 45.035 45.100 0.013 0.000 0.634 180 G HN 0.494 nan 8.290 nan 0.000 0.496 181 E N 1.237 121.445 120.200 0.013 0.000 2.652 181 E HA 0.237 4.587 4.350 -0.000 0.000 0.255 181 E C 0.052 176.658 176.600 0.011 0.000 0.952 181 E CA -0.001 56.407 56.400 0.013 0.000 0.947 181 E CB 0.022 29.730 29.700 0.013 0.000 0.912 181 E HN 0.405 nan 8.360 nan 0.000 0.489 182 L N 5.489 126.719 121.223 0.012 0.000 2.257 182 L HA 0.420 4.759 4.340 -0.000 0.000 0.290 182 L C 0.341 177.217 176.870 0.010 0.000 1.044 182 L CA -0.329 54.517 54.840 0.010 0.000 0.810 182 L CB 1.140 43.206 42.059 0.013 0.000 1.193 182 L HN 0.539 nan 8.230 nan 0.000 0.425 183 R N 2.530 123.029 120.500 -0.002 0.000 2.854 183 R HA 0.422 4.762 4.340 -0.000 0.000 0.271 183 R C -0.966 175.298 176.300 -0.060 0.000 0.994 183 R CA -0.788 55.305 56.100 -0.012 0.000 0.945 183 R CB 1.650 31.943 30.300 -0.011 0.000 1.194 183 R HN 0.335 nan 8.270 nan 0.000 0.476 184 K N 2.283 122.610 120.400 -0.122 0.000 2.299 184 K HA 0.311 4.631 4.320 -0.000 0.000 0.268 184 K C -1.145 175.110 176.600 -0.574 0.000 1.075 184 K CA -0.427 55.669 56.287 -0.317 0.000 0.936 184 K CB 1.432 33.700 32.500 -0.387 0.000 1.228 184 K HN 0.278 nan 8.250 nan 0.000 0.454 185 V N 2.577 122.282 119.914 -0.348 0.000 2.630 185 V HA 0.098 4.218 4.120 -0.000 0.000 0.305 185 V C 0.009 176.050 176.094 -0.088 0.000 1.046 185 V CA -0.922 61.224 62.300 -0.256 0.000 0.934 185 V CB 1.316 33.086 31.823 -0.088 0.000 1.003 185 V HN 0.689 nan 8.190 nan 0.000 0.451 186 H N 2.185 121.245 119.070 -0.017 0.000 2.848 186 H HA 0.243 4.799 4.556 -0.000 0.000 0.341 186 H C 1.203 176.614 175.328 0.139 0.000 1.060 186 H CA 0.567 56.777 56.048 0.270 0.000 1.444 186 H CB 1.228 31.130 29.762 0.234 0.000 1.446 186 H HN 0.685 nan 8.280 nan 0.000 0.583 187 G N 3.987 112.658 108.800 -0.215 0.000 2.628 187 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 187 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 187 G C 1.105 175.697 174.900 -0.512 0.000 1.240 187 G CA 0.725 45.653 45.100 -0.286 0.000 0.792 187 G HN 0.733 nan 8.290 nan 0.000 0.593 188 E N 0.021 119.622 120.200 -0.999 0.000 2.492 188 E HA -0.078 4.272 4.350 -0.000 0.000 0.204 188 E C 0.865 177.336 176.600 -0.215 0.000 1.073 188 E CA 0.092 56.194 56.400 -0.497 0.000 0.887 188 E CB -0.817 28.788 29.700 -0.158 0.000 0.813 188 E HN 0.272 nan 8.360 nan 0.000 0.562 189 C N 1.789 120.950 119.300 -0.232 0.000 2.629 189 C HA 0.106 4.566 4.460 -0.000 0.000 0.410 189 C C 0.847 175.863 174.990 0.044 0.000 1.339 189 C CA -0.736 58.313 59.018 0.051 0.000 1.810 189 C CB -1.356 26.417 27.740 0.054 0.000 2.549 189 C HN 0.181 nan 8.230 nan 0.000 0.589 190 Y N 1.359 121.710 120.300 0.085 0.000 2.299 190 Y HA 0.487 5.037 4.550 -0.000 0.000 0.335 190 Y C 0.639 176.539 175.900 0.001 0.000 1.287 190 Y CA 0.602 58.736 58.100 0.056 0.000 1.424 190 Y CB 0.649 39.201 38.460 0.153 0.000 1.326 190 Y HN 0.830 nan 8.280 nan 0.000 0.567 191 A N 1.052 123.885 122.820 0.022 0.000 2.577 191 A HA 0.481 4.801 4.320 -0.000 0.000 0.297 191 A C -1.175 176.364 177.584 -0.075 0.000 1.060 191 A CA -0.601 51.412 52.037 -0.040 0.000 0.697 191 A CB 1.196 20.160 19.000 -0.059 0.000 1.281 191 A HN 0.533 nan 8.150 nan 0.000 0.402 192 T N 1.196 115.635 114.554 -0.192 0.000 2.771 192 T HA 0.483 4.833 4.350 -0.000 0.000 0.281 192 T C 0.055 174.613 174.700 -0.236 0.000 0.982 192 T CA -0.007 61.954 62.100 -0.231 0.000 0.978 192 T CB 0.651 69.335 68.868 -0.307 0.000 0.930 192 T HN 1.955 nan 8.240 nan 0.000 0.447 193 V N 6.739 126.646 119.914 -0.011 0.000 2.742 193 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 193 V C 1.148 177.407 176.094 0.275 0.000 1.133 193 V CA 2.333 64.694 62.300 0.101 0.000 1.284 193 V CB -0.755 31.118 31.823 0.084 0.000 0.850 193 V HN 1.545 nan 8.190 nan 0.000 0.494 194 G N 3.884 112.821 108.800 0.228 0.000 2.464 194 G HA2 0.409 4.369 3.960 -0.000 0.000 0.216 194 G HA3 0.409 4.369 3.960 -0.000 0.000 0.216 194 G C -0.236 174.748 174.900 0.141 0.000 1.186 194 G CA -0.300 44.904 45.100 0.174 0.000 1.010 194 G HN 2.365 nan 8.290 nan 0.000 0.585 195 A N -1.814 120.946 122.820 -0.101 0.000 2.539 195 A HA 0.797 5.117 4.320 -0.000 0.000 0.296 195 A C 0.971 178.343 177.584 -0.354 0.000 1.073 195 A CA 0.549 52.500 52.037 -0.142 0.000 0.700 195 A CB 1.651 20.619 19.000 -0.052 0.000 1.296 195 A HN 1.865 nan 8.150 nan 0.000 0.405 196 V N 1.648 121.429 119.914 -0.222 0.000 3.244 196 V HA 0.028 4.148 4.120 -0.000 0.000 0.273 196 V C 1.729 177.746 176.094 -0.127 0.000 1.180 196 V CA 1.910 64.103 62.300 -0.178 0.000 1.182 196 V CB -2.151 29.647 31.823 -0.041 0.000 0.796 196 V HN 2.118 nan 8.190 nan 0.000 0.543 197 G N 0.433 109.167 108.800 -0.111 0.000 2.801 197 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.244 197 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.244 197 G C 0.254 175.144 174.900 -0.017 0.000 1.385 197 G CA 0.280 45.345 45.100 -0.058 0.000 0.894 197 G HN 1.001 nan 8.290 nan 0.000 0.562 198 N N -1.711 116.995 118.700 0.011 0.000 2.714 198 N HA -0.134 4.606 4.740 -0.000 0.000 0.252 198 N C 1.409 176.959 175.510 0.066 0.000 1.014 198 N CA 1.060 54.138 53.050 0.046 0.000 0.735 198 N CB -1.079 37.434 38.487 0.043 0.000 0.924 198 N HN 1.925 nan 8.380 nan 0.000 0.540 199 A N -0.089 122.759 122.820 0.048 0.000 2.119 199 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 199 A C 1.748 179.373 177.584 0.069 0.000 1.153 199 A CA 1.312 53.381 52.037 0.053 0.000 0.692 199 A CB -0.039 18.978 19.000 0.028 0.000 0.799 199 A HN 0.579 nan 8.150 nan 0.000 0.458 200 D N -0.930 119.512 120.400 0.071 0.000 2.264 200 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 200 D C 1.505 177.856 176.300 0.085 0.000 0.966 200 D CA 1.085 55.121 54.000 0.061 0.000 0.864 200 D CB -0.273 40.555 40.800 0.047 0.000 0.933 200 D HN 0.738 nan 8.370 nan 0.000 0.499 201 H N 1.513 120.604 119.070 0.034 0.000 2.518 201 H HA -0.126 4.430 4.556 -0.000 0.000 0.294 201 H C 0.991 176.340 175.328 0.035 0.000 1.083 201 H CA 1.524 57.599 56.048 0.045 0.000 1.264 201 H CB 0.031 29.825 29.762 0.053 0.000 1.370 201 H HN 0.096 nan 8.280 nan 0.000 0.560 202 K N -0.966 119.404 120.400 -0.050 0.000 2.862 202 K HA 0.118 4.438 4.320 -0.000 0.000 0.229 202 K C 0.027 176.577 176.600 -0.084 0.000 1.107 202 K CA 0.031 56.256 56.287 -0.102 0.000 1.222 202 K CB 0.270 32.763 32.500 -0.011 0.000 1.067 202 K HN 0.178 nan 8.250 nan 0.000 0.464 203 N N 0.942 119.586 118.700 -0.093 0.000 2.011 203 N HA 0.107 4.846 4.740 -0.000 0.000 0.228 203 N C -0.133 175.345 175.510 -0.054 0.000 1.378 203 N CA -0.218 52.798 53.050 -0.057 0.000 0.852 203 N CB 0.667 39.139 38.487 -0.025 0.000 1.111 203 N HN 0.414 nan 8.380 nan 0.000 0.497 204 I N 0.244 120.767 120.570 -0.078 0.000 2.436 204 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 204 I C 0.218 176.310 176.117 -0.042 0.000 1.083 204 I CA -0.463 60.815 61.300 -0.038 0.000 1.372 204 I CB 0.418 38.407 38.000 -0.019 0.000 1.408 204 I HN -0.404 nan 8.210 nan 0.000 0.516 205 V N 7.720 127.624 119.914 -0.016 0.000 2.479 205 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 205 V C 1.306 177.381 176.094 -0.032 0.000 1.031 205 V CA 0.012 62.296 62.300 -0.027 0.000 1.038 205 V CB 0.925 32.748 31.823 -0.000 0.000 0.981 205 V HN 0.827 nan 8.190 nan 0.000 0.478 206 L N 4.195 125.386 121.223 -0.053 0.000 1.933 206 L HA -0.002 4.338 4.340 -0.000 0.000 0.220 206 L C 1.848 178.653 176.870 -0.108 0.000 1.078 206 L CA 2.430 57.228 54.840 -0.071 0.000 0.773 206 L CB -0.504 41.508 42.059 -0.077 0.000 0.890 206 L HN 0.980 nan 8.230 nan 0.000 0.434 207 G N -1.546 107.195 108.800 -0.098 0.000 1.801 207 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.203 207 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.203 207 G C 0.046 174.876 174.900 -0.117 0.000 2.274 207 G CA 0.087 45.118 45.100 -0.114 0.000 1.481 207 G HN 0.343 nan 8.290 nan 0.000 0.471 208 K N 0.043 120.324 120.400 -0.199 0.000 2.264 208 K HA 0.900 5.220 4.320 -0.000 0.000 0.272 208 K C 1.636 178.131 176.600 -0.174 0.000 1.003 208 K CA 0.251 56.431 56.287 -0.179 0.000 1.266 208 K CB 0.907 33.274 32.500 -0.223 0.000 1.820 208 K HN 0.816 nan 8.250 nan 0.000 0.818 209 A N 0.659 123.379 122.820 -0.167 0.000 1.920 209 A HA 0.262 4.582 4.320 -0.000 0.000 0.209 209 A C 1.377 178.841 177.584 -0.200 0.000 1.229 209 A CA 0.757 52.714 52.037 -0.134 0.000 0.671 209 A CB -1.108 17.843 19.000 -0.082 0.000 0.886 209 A HN 0.673 nan 8.150 nan 0.000 0.461 210 G N -2.266 106.376 108.800 -0.263 0.000 2.661 210 G HA2 0.290 4.250 3.960 -0.000 0.000 0.272 210 G HA3 0.290 4.250 3.960 -0.000 0.000 0.272 210 G C 0.643 175.048 174.900 -0.825 0.000 1.296 210 G CA 0.879 45.712 45.100 -0.446 0.000 0.998 210 G HN 0.803 nan 8.290 nan 0.000 0.553 211 R N -2.250 117.217 120.500 -1.722 0.000 1.364 211 R HA -0.245 4.095 4.340 -0.000 0.000 0.054 211 R C 2.195 178.287 176.300 -0.347 0.000 0.950 211 R CA 2.515 57.879 56.100 -1.227 0.000 1.972 211 R CB -1.776 28.035 30.300 -0.817 0.000 0.282 211 R HN 0.480 nan 8.270 nan 0.000 0.723 212 S N -0.471 115.070 115.700 -0.266 0.000 2.406 212 S HA 0.078 4.548 4.470 -0.000 0.000 0.228 212 S C 1.293 175.899 174.600 0.011 0.000 1.020 212 S CA 1.031 59.188 58.200 -0.073 0.000 0.965 212 S CB -0.074 63.081 63.200 -0.075 0.000 0.798 212 S HN 0.309 nan 8.310 nan 0.000 0.488 213 R N -0.299 120.183 120.500 -0.030 0.000 2.275 213 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 213 R C 1.227 177.729 176.300 0.336 0.000 0.989 213 R CA 0.301 56.472 56.100 0.119 0.000 1.016 213 R CB -0.366 29.993 30.300 0.098 0.000 0.918 213 R HN 0.501 nan 8.270 nan 0.000 0.473 214 W N 0.375 121.717 121.300 0.069 0.000 2.526 214 W HA 0.172 4.832 4.660 0.000 0.000 0.294 214 W C 1.935 178.517 176.519 0.105 0.000 1.181 214 W CA -0.298 57.099 57.345 0.087 0.000 1.373 214 W CB -1.102 28.401 29.460 0.071 0.000 1.112 214 W HN -0.065 nan 8.180 nan 0.000 0.545 215 L N 0.277 121.707 121.223 0.346 0.000 2.089 215 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 215 L C 1.644 178.638 176.870 0.206 0.000 1.079 215 L CA 2.045 57.029 54.840 0.240 0.000 0.758 215 L CB -1.187 40.977 42.059 0.176 0.000 0.891 215 L HN 0.328 nan 8.230 nan 0.000 0.433 216 G N 0.104 109.026 108.800 0.202 0.000 2.237 216 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.153 216 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.153 216 G C -0.140 174.844 174.900 0.140 0.000 1.039 216 G CA -0.675 44.526 45.100 0.169 0.000 0.719 216 G HN 0.290 nan 8.290 nan 0.000 0.491 217 R N 0.689 121.269 120.500 0.132 0.000 2.295 217 R HA 0.542 4.882 4.340 -0.000 0.000 0.324 217 R C 0.265 176.636 176.300 0.118 0.000 0.968 217 R CA -0.927 55.248 56.100 0.125 0.000 0.837 217 R CB 1.373 31.740 30.300 0.112 0.000 1.133 217 R HN 0.093 nan 8.270 nan 0.000 0.450 218 R N 2.837 123.422 120.500 0.142 0.000 2.560 218 R HA 0.263 4.603 4.340 -0.000 0.000 0.270 218 R C -1.989 174.396 176.300 0.142 0.000 1.074 218 R CA -1.951 54.233 56.100 0.140 0.000 1.140 218 R CB 0.160 30.555 30.300 0.158 0.000 1.073 218 R HN 0.470 nan 8.270 nan 0.000 0.527 219 P HA -0.037 nan 4.420 nan 0.000 0.266 219 P C -0.795 176.520 177.300 0.026 0.000 1.193 219 P CA 0.402 63.535 63.100 0.056 0.000 0.770 219 P CB 0.435 32.163 31.700 0.047 0.000 0.836 220 H N 1.007 119.894 119.070 -0.305 0.000 2.511 220 H HA 0.424 4.980 4.556 -0.000 0.000 0.328 220 H C -0.316 174.710 175.328 -0.502 0.000 1.044 220 H CA -1.096 54.440 56.048 -0.852 0.000 1.212 220 H CB 1.169 30.409 29.762 -0.869 0.000 1.428 220 H HN 0.234 nan 8.280 nan 0.000 0.483 221 V N 4.422 124.259 119.914 -0.127 0.000 2.350 221 V HA 0.434 4.554 4.120 -0.000 0.000 0.276 221 V C -0.101 176.025 176.094 0.054 0.000 1.028 221 V CA -0.936 61.382 62.300 0.030 0.000 0.860 221 V CB 0.944 32.818 31.823 0.084 0.000 0.990 221 V HN 0.800 nan 8.190 nan 0.000 0.453 222 R N 4.955 125.426 120.500 -0.048 0.000 2.446 222 R HA 0.260 4.600 4.340 -0.000 0.000 0.325 222 R C 1.681 177.881 176.300 -0.167 0.000 0.997 222 R CA 0.444 56.476 56.100 -0.113 0.000 1.010 222 R CB 0.301 30.528 30.300 -0.121 0.000 0.946 222 R HN 1.020 nan 8.270 nan 0.000 0.422 223 G N 3.671 112.265 108.800 -0.344 0.000 2.703 223 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.222 223 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.222 223 G C 0.618 175.258 174.900 -0.434 0.000 1.183 223 G CA 0.906 45.585 45.100 -0.702 0.000 0.775 223 G HN 0.757 nan 8.290 nan 0.000 0.615 224 A N -0.272 122.367 122.820 -0.302 0.000 2.535 224 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 224 A C 1.114 178.654 177.584 -0.075 0.000 1.270 224 A CA 1.306 53.298 52.037 -0.076 0.000 0.937 224 A CB -0.487 18.518 19.000 0.007 0.000 1.096 224 A HN 1.821 nan 8.150 nan 0.000 0.534 225 A N 2.157 124.942 122.820 -0.058 0.000 2.510 225 A HA 0.111 4.431 4.320 -0.000 0.000 0.189 225 A C 0.918 178.488 177.584 -0.023 0.000 2.148 225 A CA 0.634 52.648 52.037 -0.038 0.000 1.512 225 A CB -1.056 17.918 19.000 -0.044 0.000 1.217 225 A HN 0.567 nan 8.150 nan 0.000 0.371 226 M N 0.491 120.076 119.600 -0.026 0.000 2.165 226 M HA 0.315 4.795 4.480 -0.000 0.000 0.186 226 M C 0.388 176.694 176.300 0.010 0.000 0.956 226 M CA 0.892 56.192 55.300 -0.001 0.000 1.612 226 M CB -0.188 32.421 32.600 0.015 0.000 0.986 226 M HN 0.448 nan 8.290 nan 0.000 0.783 227 N N -1.657 117.057 118.700 0.023 0.000 2.494 227 N HA 0.289 5.029 4.740 -0.000 0.000 0.270 227 N C -2.377 173.152 175.510 0.032 0.000 1.285 227 N CA -1.002 52.061 53.050 0.022 0.000 0.812 227 N CB 1.360 39.855 38.487 0.014 0.000 1.557 227 N HN -0.005 nan 8.380 nan 0.000 0.487 228 P HA -0.293 nan 4.420 nan 0.000 0.222 228 P C 1.313 178.625 177.300 0.020 0.000 1.155 228 P CA 1.720 64.838 63.100 0.029 0.000 0.890 228 P CB 0.111 31.823 31.700 0.020 0.000 0.790 229 V N -2.275 117.647 119.914 0.014 0.000 2.261 229 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 229 V C 1.853 177.944 176.094 -0.005 0.000 1.047 229 V CA 2.431 64.734 62.300 0.005 0.000 1.015 229 V CB -1.627 30.199 31.823 0.005 0.000 0.642 229 V HN 0.048 nan 8.190 nan 0.000 0.446 230 D N -0.878 119.524 120.400 0.004 0.000 2.149 230 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 230 D C 0.877 177.172 176.300 -0.009 0.000 0.972 230 D CA 1.625 55.622 54.000 -0.005 0.000 0.835 230 D CB 0.007 40.814 40.800 0.011 0.000 0.966 230 D HN 0.652 nan 8.370 nan 0.000 0.476 231 H N -1.179 117.834 119.070 -0.095 0.000 3.046 231 H HA 0.128 4.684 4.556 -0.000 0.000 0.361 231 H C -2.150 173.124 175.328 -0.090 0.000 1.235 231 H CA -1.254 54.706 56.048 -0.145 0.000 1.146 231 H CB 2.553 32.206 29.762 -0.182 0.000 1.859 231 H HN -0.340 nan 8.280 nan 0.000 0.548 232 P HA -0.088 nan 4.420 nan 0.000 0.218 232 P C 1.054 178.571 177.300 0.361 0.000 1.149 232 P CA 1.382 64.577 63.100 0.158 0.000 0.817 232 P CB 0.279 31.983 31.700 0.006 0.000 0.785 233 H N -0.451 118.839 119.070 0.368 0.000 2.387 233 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 233 H C 1.672 176.995 175.328 -0.009 0.000 1.090 233 H CA 0.030 56.099 56.048 0.036 0.000 1.332 233 H CB -0.525 29.121 29.762 -0.193 0.000 1.386 233 H HN 0.156 nan 8.280 nan 0.000 0.516 234 G N 0.128 109.008 108.800 0.134 0.000 2.518 234 G HA2 0.111 4.071 3.960 -0.000 0.000 0.467 234 G HA3 0.111 4.071 3.960 -0.000 0.000 0.467 234 G C 0.660 175.585 174.900 0.042 0.000 1.268 234 G CA 0.284 45.419 45.100 0.058 0.000 1.268 234 G HN 0.721 nan 8.290 nan 0.000 0.728 235 G N -2.175 106.640 108.800 0.024 0.000 2.645 235 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 235 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 235 G C 0.943 175.846 174.900 0.005 0.000 1.331 235 G CA 0.745 45.854 45.100 0.015 0.000 0.890 235 G HN 2.946 nan 8.290 nan 0.000 0.572 236 G N -1.146 107.655 108.800 0.002 0.000 3.413 236 G HA2 0.208 4.168 3.960 -0.000 0.000 0.556 236 G HA3 0.208 4.168 3.960 -0.000 0.000 0.556 236 G C -0.094 174.802 174.900 -0.007 0.000 0.870 236 G CA 0.741 45.838 45.100 -0.005 0.000 0.729 236 G HN 1.175 nan 8.290 nan 0.000 0.428 237 E N 1.212 121.409 120.200 -0.006 0.000 2.271 237 E HA 0.392 4.742 4.350 -0.000 0.000 0.255 237 E C 1.209 177.803 176.600 -0.010 0.000 1.177 237 E CA 1.288 57.684 56.400 -0.007 0.000 0.946 237 E CB 0.218 29.915 29.700 -0.005 0.000 1.009 237 E HN 2.072 nan 8.360 nan 0.000 0.451 238 G N 4.115 112.909 108.800 -0.010 0.000 2.540 238 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 238 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 238 G C 0.004 174.894 174.900 -0.017 0.000 0.993 238 G CA 0.550 45.642 45.100 -0.013 0.000 1.327 238 G HN 0.696 nan 8.290 nan 0.000 0.485 239 R N -1.015 119.473 120.500 -0.020 0.000 1.168 239 R HA 0.346 4.686 4.340 -0.000 0.000 0.418 239 R C 0.058 176.341 176.300 -0.029 0.000 1.353 239 R CA 2.098 58.182 56.100 -0.026 0.000 1.272 239 R CB -0.897 29.387 30.300 -0.026 0.000 3.598 239 R HN 2.594 nan 8.270 nan 0.000 0.493 240 A N 4.761 127.558 122.820 -0.038 0.000 2.549 240 A HA 0.523 4.843 4.320 -0.000 0.000 0.291 240 A C -2.655 174.891 177.584 -0.062 0.000 1.034 240 A CA -0.575 51.436 52.037 -0.043 0.000 0.655 240 A CB 1.126 20.105 19.000 -0.034 0.000 1.299 240 A HN 0.607 nan 8.150 nan 0.000 0.427 241 P HA 0.244 nan 4.420 nan 0.000 0.231 241 P C 0.569 177.793 177.300 -0.126 0.000 1.756 241 P CA -0.038 63.008 63.100 -0.090 0.000 0.990 241 P CB -0.199 31.460 31.700 -0.068 0.000 1.973 242 R N 0.883 121.287 120.500 -0.161 0.000 2.596 242 R HA -0.275 4.065 4.340 -0.000 0.000 0.204 242 R C 1.498 177.728 176.300 -0.117 0.000 0.897 242 R CA 2.628 58.589 56.100 -0.231 0.000 1.038 242 R CB -2.389 27.593 30.300 -0.529 0.000 0.574 242 R HN 0.526 nan 8.270 nan 0.000 0.452 243 G N -0.953 107.775 108.800 -0.120 0.000 3.732 243 G HA2 0.022 3.982 3.960 -0.000 0.000 0.220 243 G HA3 0.022 3.982 3.960 -0.000 0.000 0.220 243 G C -0.639 174.229 174.900 -0.053 0.000 0.903 243 G CA 0.207 45.272 45.100 -0.059 0.000 0.896 243 G HN 0.499 nan 8.290 nan 0.000 0.685 244 R N 0.065 120.513 120.500 -0.086 0.000 1.041 244 R HA -0.109 4.231 4.340 -0.000 0.000 0.426 244 R C -3.239 173.054 176.300 -0.012 0.000 1.363 244 R CA 1.027 57.096 56.100 -0.052 0.000 1.277 244 R CB -1.157 29.125 30.300 -0.031 0.000 3.597 244 R HN 0.302 nan 8.270 nan 0.000 0.505 245 P HA 0.403 nan 4.420 nan 0.000 0.307 245 P C -2.630 174.682 177.300 0.021 0.000 1.412 245 P CA -1.651 61.449 63.100 0.001 0.000 0.985 245 P CB 1.563 33.275 31.700 0.019 0.000 1.098 246 P HA 0.002 nan 4.420 nan 0.000 0.258 246 P C -0.700 176.684 177.300 0.139 0.000 1.102 246 P CA 1.478 64.611 63.100 0.055 0.000 0.757 246 P CB -0.307 31.410 31.700 0.028 0.000 0.681 247 A N 2.388 125.385 122.820 0.295 0.000 2.608 247 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 247 A C 0.196 177.652 177.584 -0.213 0.000 1.066 247 A CA -0.058 51.989 52.037 0.017 0.000 0.676 247 A CB 0.741 19.749 19.000 0.013 0.000 1.277 247 A HN 0.473 nan 8.150 nan 0.000 0.413 248 S N 1.036 116.349 115.700 -0.646 0.000 2.641 248 S HA 0.405 4.875 4.470 -0.000 0.000 0.251 248 S C -1.228 172.868 174.600 -0.841 0.000 1.332 248 S CA 0.168 57.877 58.200 -0.818 0.000 0.968 248 S CB 0.165 62.444 63.200 -1.534 0.000 0.987 248 S HN 0.587 nan 8.310 nan 0.000 0.587 249 P HA 0.015 nan 4.420 nan 0.000 0.221 249 P C 1.143 178.026 177.300 -0.695 0.000 1.155 249 P CA 0.864 63.172 63.100 -1.319 0.000 0.812 249 P CB -0.138 30.883 31.700 -1.132 0.000 0.801 250 W N 0.406 121.542 121.300 -0.274 0.000 2.468 250 W HA 0.096 4.755 4.660 -0.000 0.000 0.262 250 W C 1.573 178.101 176.519 0.016 0.000 1.241 250 W CA 1.915 59.245 57.345 -0.024 0.000 1.232 250 W CB -1.213 28.410 29.460 0.271 0.000 1.124 250 W HN 0.249 nan 8.180 nan 0.000 0.597 251 G N -1.676 107.128 108.800 0.005 0.000 2.211 251 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.201 251 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.201 251 G C 0.055 175.038 174.900 0.138 0.000 0.997 251 G CA -0.170 44.963 45.100 0.054 0.000 0.652 251 G HN 0.115 nan 8.290 nan 0.000 0.500 252 W N 1.349 122.712 121.300 0.104 0.000 2.332 252 W HA 0.762 5.421 4.660 -0.000 0.000 0.351 252 W C 0.255 176.831 176.519 0.096 0.000 1.195 252 W CA -1.213 56.187 57.345 0.092 0.000 1.334 252 W CB -0.051 29.466 29.460 0.095 0.000 1.206 252 W HN 0.121 nan 8.180 nan 0.000 0.637 253 Q N 0.869 120.867 119.800 0.329 0.000 2.332 253 Q HA 0.038 4.378 4.340 -0.000 0.000 0.263 253 Q C 0.692 176.847 176.000 0.259 0.000 0.979 253 Q CA 0.375 56.297 55.803 0.199 0.000 0.885 253 Q CB 1.313 30.153 28.738 0.171 0.000 1.218 253 Q HN 0.563 nan 8.270 nan 0.000 0.405 254 T N 1.244 115.864 114.554 0.110 0.000 3.054 254 T HA 0.071 4.421 4.350 -0.000 0.000 0.255 254 T C -0.289 174.499 174.700 0.146 0.000 1.035 254 T CA -0.009 62.167 62.100 0.127 0.000 0.941 254 T CB 0.289 69.118 68.868 -0.063 0.000 1.026 254 T HN 0.235 nan 8.240 nan 0.000 0.533 255 K N 1.325 121.799 120.400 0.123 0.000 2.572 255 K HA 0.499 4.819 4.320 -0.000 0.000 0.244 255 K C 0.378 177.032 176.600 0.090 0.000 0.965 255 K CA -0.387 55.955 56.287 0.092 0.000 0.943 255 K CB 1.147 33.682 32.500 0.059 0.000 1.154 255 K HN 0.208 nan 8.250 nan 0.000 0.447 256 G N 2.640 111.494 108.800 0.090 0.000 2.291 256 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.271 256 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.271 256 G C -0.390 174.560 174.900 0.083 0.000 1.099 256 G CA -0.263 44.882 45.100 0.075 0.000 0.919 256 G HN 0.533 nan 8.290 nan 0.000 0.496 257 L N 0.414 121.700 121.223 0.105 0.000 2.454 257 L HA 0.375 4.715 4.340 -0.000 0.000 0.258 257 L C 0.791 177.706 176.870 0.074 0.000 1.025 257 L CA -0.883 54.016 54.840 0.098 0.000 0.901 257 L CB 0.474 42.621 42.059 0.148 0.000 1.210 257 L HN 0.207 nan 8.230 nan 0.000 0.457 258 K N 1.239 121.666 120.400 0.045 0.000 2.508 258 K HA -0.008 4.312 4.320 -0.000 0.000 0.273 258 K C 0.419 177.018 176.600 -0.001 0.000 0.964 258 K CA 0.508 56.809 56.287 0.023 0.000 0.948 258 K CB 0.810 33.319 32.500 0.014 0.000 0.917 258 K HN 0.521 nan 8.250 nan 0.000 0.512 259 T N 0.326 114.867 114.554 -0.021 0.000 3.232 259 T HA -0.000 4.350 4.350 -0.000 0.000 0.259 259 T C -0.275 174.388 174.700 -0.062 0.000 0.987 259 T CA -0.205 61.858 62.100 -0.062 0.000 1.096 259 T CB 0.098 68.910 68.868 -0.094 0.000 1.131 259 T HN 0.707 nan 8.240 nan 0.000 0.445 260 R N 3.065 123.538 120.500 -0.045 0.000 2.598 260 R HA -0.030 4.310 4.340 -0.000 0.000 0.266 260 R C -0.139 176.135 176.300 -0.044 0.000 0.977 260 R CA 0.434 56.509 56.100 -0.042 0.000 1.097 260 R CB 0.035 30.319 30.300 -0.027 0.000 0.911 260 R HN 0.143 nan 8.270 nan 0.000 0.419 261 K N 3.018 123.390 120.400 -0.046 0.000 2.349 261 K HA 0.003 4.323 4.320 -0.000 0.000 0.288 261 K C 0.727 177.304 176.600 -0.039 0.000 1.058 261 K CA -0.214 56.046 56.287 -0.044 0.000 0.953 261 K CB 0.601 33.073 32.500 -0.046 0.000 0.997 261 K HN 0.694 nan 8.250 nan 0.000 0.477 262 R N 2.844 123.323 120.500 -0.035 0.000 2.154 262 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 262 R C 1.538 177.816 176.300 -0.038 0.000 1.121 262 R CA 2.197 58.278 56.100 -0.032 0.000 0.915 262 R CB -0.088 30.196 30.300 -0.027 0.000 0.856 262 R HN 0.626 nan 8.270 nan 0.000 0.431 263 R N 1.063 121.541 120.500 -0.037 0.000 2.377 263 R HA -0.050 4.290 4.340 -0.000 0.000 0.207 263 R C 0.351 176.622 176.300 -0.049 0.000 1.075 263 R CA 0.243 56.319 56.100 -0.041 0.000 1.035 263 R CB -0.155 30.124 30.300 -0.035 0.000 0.857 263 R HN 0.130 nan 8.270 nan 0.000 0.475 264 K N 2.099 122.470 120.400 -0.050 0.000 2.484 264 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 264 K C -1.420 175.134 176.600 -0.077 0.000 1.013 264 K CA -1.014 55.240 56.287 -0.054 0.000 1.029 264 K CB 0.806 33.278 32.500 -0.047 0.000 0.902 264 K HN -0.118 nan 8.250 nan 0.000 0.481 265 P HA -0.145 nan 4.420 nan 0.000 0.220 265 P C 1.146 178.324 177.300 -0.204 0.000 1.148 265 P CA 0.976 63.998 63.100 -0.131 0.000 0.803 265 P CB 0.210 31.857 31.700 -0.089 0.000 0.782 266 S N -0.255 115.373 115.700 -0.121 0.000 2.440 266 S HA -0.087 4.383 4.470 -0.000 0.000 0.240 266 S C 1.255 175.773 174.600 -0.137 0.000 1.014 266 S CA 0.945 59.091 58.200 -0.089 0.000 0.980 266 S CB -0.809 62.382 63.200 -0.014 0.000 0.775 266 S HN 0.284 nan 8.310 nan 0.000 0.499 267 S N 0.665 116.275 115.700 -0.150 0.000 2.592 267 S HA 0.249 4.719 4.470 -0.000 0.000 0.247 267 S C 1.085 175.542 174.600 -0.237 0.000 1.322 267 S CA 0.129 58.252 58.200 -0.128 0.000 0.973 267 S CB -0.216 62.923 63.200 -0.102 0.000 0.971 267 S HN 0.653 nan 8.310 nan 0.000 0.545 268 R N -1.297 119.106 120.500 -0.162 0.000 3.154 268 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 268 R C 1.206 177.517 176.300 0.018 0.000 0.808 268 R CA 2.019 58.021 56.100 -0.163 0.000 1.801 268 R CB -1.757 28.303 30.300 -0.399 0.000 1.411 268 R HN 0.508 nan 8.270 nan 0.000 0.589 269 F N 1.136 121.058 119.950 -0.047 0.000 2.743 269 F HA 0.238 4.765 4.527 -0.000 0.000 0.297 269 F C 1.244 176.993 175.800 -0.085 0.000 1.131 269 F CA -0.289 57.646 58.000 -0.107 0.000 1.426 269 F CB -0.172 38.728 39.000 -0.167 0.000 1.116 269 F HN 0.069 nan 8.300 nan 0.000 0.583 270 I N -1.372 119.259 120.570 0.102 0.000 2.566 270 I HA 0.434 4.604 4.170 -0.000 0.000 0.303 270 I C 0.075 176.214 176.117 0.036 0.000 0.983 270 I CA -0.723 60.606 61.300 0.049 0.000 1.235 270 I CB 0.937 38.951 38.000 0.024 0.000 1.386 270 I HN 0.055 nan 8.210 nan 0.000 0.494 271 I N 3.316 123.903 120.570 0.027 0.000 3.809 271 I HA 0.716 4.886 4.170 -0.000 0.000 0.325 271 I C -0.050 176.077 176.117 0.017 0.000 1.447 271 I CA 0.074 61.389 61.300 0.024 0.000 1.027 271 I CB 0.367 38.385 38.000 0.029 0.000 1.567 271 I HN 0.835 nan 8.210 nan 0.000 0.616 272 A N 0.368 123.197 122.820 0.015 0.000 2.540 272 A HA 0.591 4.911 4.320 -0.000 0.000 0.315 272 A C 0.173 177.764 177.584 0.012 0.000 1.037 272 A CA -0.717 51.327 52.037 0.013 0.000 0.940 272 A CB 0.944 19.951 19.000 0.013 0.000 1.262 272 A HN 0.131 nan 8.150 nan 0.000 0.377 273 R N 0.786 121.293 120.500 0.011 0.000 2.177 273 R HA 0.087 4.427 4.340 -0.000 0.000 0.221 273 R C 0.969 177.277 176.300 0.014 0.000 1.110 273 R CA 2.423 58.530 56.100 0.012 0.000 0.875 273 R CB -0.109 30.199 30.300 0.012 0.000 0.810 273 R HN 0.842 nan 8.270 nan 0.000 0.437 274 R N -1.692 118.816 120.500 0.014 0.000 3.174 274 R HA 0.275 4.614 4.340 -0.000 0.000 0.261 274 R C -1.272 175.037 176.300 0.014 0.000 1.071 274 R CA -0.982 55.127 56.100 0.015 0.000 0.936 274 R CB 0.434 30.745 30.300 0.018 0.000 1.436 274 R HN 0.050 nan 8.270 nan 0.000 0.424 275 K N 0.572 120.980 120.400 0.014 0.000 2.267 275 K HA 0.664 4.984 4.320 -0.000 0.000 0.236 275 K C -0.471 176.136 176.600 0.013 0.000 1.030 275 K CA -0.752 55.542 56.287 0.012 0.000 0.930 275 K CB 1.252 33.759 32.500 0.011 0.000 1.182 275 K HN 0.355 nan 8.250 nan 0.000 0.474 276 K N 0.000 120.406 120.400 0.011 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.293 56.287 0.010 0.000 0.838 276 K CB 0.000 32.507 32.500 0.012 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543