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 3lsl_1_D DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.616 176.600 0.027 0.000 0.988 4 K CA 0.000 56.298 56.287 0.018 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 5 T N 2.488 117.064 114.554 0.036 0.000 2.831 5 T HA 0.083 4.432 4.350 -0.003 0.000 0.291 5 T C 0.295 175.013 174.700 0.031 0.000 0.981 5 T CA -0.108 62.027 62.100 0.059 0.000 1.174 5 T CB 0.130 69.023 68.868 0.042 0.000 0.929 5 T HN 0.283 nan 8.240 nan 0.000 0.532 6 V N 5.431 125.374 119.914 0.048 0.000 2.488 6 V HA 0.116 4.234 4.120 -0.003 0.000 0.277 6 V C 0.557 176.676 176.094 0.043 0.000 1.046 6 V CA -0.509 61.759 62.300 -0.052 0.000 0.986 6 V CB 1.140 32.766 31.823 -0.329 0.000 0.989 6 V HN 0.647 nan 8.190 nan 0.000 0.475 7 V N 6.673 126.584 119.914 -0.005 0.000 2.406 7 V HA 0.267 4.386 4.120 -0.003 0.000 0.272 7 V C 0.078 176.175 176.094 0.005 0.000 1.043 7 V CA -0.214 62.096 62.300 0.016 0.000 0.915 7 V CB 1.592 33.412 31.823 -0.005 0.000 0.988 7 V HN 0.614 nan 8.190 nan 0.000 0.466 8 V N 4.575 124.514 119.914 0.041 0.000 2.384 8 V HA 0.366 4.485 4.120 -0.003 0.000 0.287 8 V C 0.340 176.420 176.094 -0.024 0.000 1.020 8 V CA -0.306 62.005 62.300 0.017 0.000 0.850 8 V CB 1.893 33.763 31.823 0.078 0.000 0.987 8 V HN 0.900 nan 8.190 nan 0.000 0.436 9 T N 3.764 118.288 114.554 -0.051 0.000 2.875 9 T HA 0.633 4.981 4.350 -0.003 0.000 0.284 9 T C -0.190 174.454 174.700 -0.094 0.000 0.995 9 T CA 0.157 62.214 62.100 -0.072 0.000 1.060 9 T CB 1.327 70.156 68.868 -0.066 0.000 0.967 9 T HN 0.924 nan 8.240 nan 0.000 0.476 10 T N 3.193 117.670 114.554 -0.128 0.000 2.645 10 T HA 0.688 5.036 4.350 -0.003 0.000 0.300 10 T C -1.818 172.769 174.700 -0.189 0.000 1.210 10 T CA -0.615 61.392 62.100 -0.154 0.000 1.034 10 T CB 1.031 69.802 68.868 -0.162 0.000 1.537 10 T HN 0.682 nan 8.240 nan 0.000 0.492 11 I N 1.052 121.499 120.570 -0.206 0.000 2.802 11 I HA 0.540 4.708 4.170 -0.003 0.000 0.298 11 I C -1.380 174.639 176.117 -0.164 0.000 1.176 11 I CA -1.181 59.983 61.300 -0.227 0.000 1.025 11 I CB 1.809 39.575 38.000 -0.390 0.000 1.243 11 I HN 0.565 nan 8.210 nan 0.000 0.424 12 L N 5.905 127.055 121.223 -0.122 0.000 2.363 12 L HA 0.373 4.711 4.340 -0.003 0.000 0.286 12 L C -0.690 176.161 176.870 -0.031 0.000 1.106 12 L CA 0.232 55.034 54.840 -0.062 0.000 0.859 12 L CB 0.069 42.109 42.059 -0.031 0.000 1.223 12 L HN 0.475 nan 8.230 nan 0.000 0.446 13 E N 2.069 122.268 120.200 -0.002 0.000 2.294 13 E HA 0.270 4.618 4.350 -0.003 0.000 0.272 13 E C -1.095 175.544 176.600 0.064 0.000 0.896 13 E CA -0.343 56.100 56.400 0.071 0.000 0.802 13 E CB 1.479 31.250 29.700 0.119 0.000 1.267 13 E HN 0.355 nan 8.360 nan 0.000 0.406 14 S N 5.746 121.424 115.700 -0.037 0.000 2.549 14 S HA 0.295 4.763 4.470 -0.003 0.000 0.279 14 S C -1.995 172.212 174.600 -0.654 0.000 1.321 14 S CA -0.766 57.245 58.200 -0.314 0.000 1.054 14 S CB 0.824 63.903 63.200 -0.201 0.000 0.899 14 S HN 0.465 nan 8.310 nan 0.000 0.497 15 P HA 0.293 nan 4.420 nan 0.000 0.253 15 P C -0.514 176.254 177.300 -0.887 0.000 1.863 15 P CA -0.228 62.222 63.100 -1.083 0.000 1.145 15 P CB -0.122 30.746 31.700 -1.388 0.000 1.666 16 Y N -0.452 119.596 120.300 -0.420 0.000 2.269 16 Y HA 0.098 4.646 4.550 -0.003 0.000 0.294 16 Y C 1.283 177.022 175.900 -0.269 0.000 1.120 16 Y CA 0.619 58.571 58.100 -0.247 0.000 1.159 16 Y CB 0.266 38.669 38.460 -0.095 0.000 1.024 16 Y HN -0.209 nan 8.280 nan 0.000 0.532 17 V N 1.250 121.122 119.914 -0.069 0.000 2.668 17 V HA 0.395 4.514 4.120 -0.003 0.000 0.304 17 V C -0.636 175.410 176.094 -0.080 0.000 1.071 17 V CA -1.027 61.210 62.300 -0.104 0.000 0.894 17 V CB 1.879 33.635 31.823 -0.111 0.000 1.008 17 V HN 0.090 nan 8.190 nan 0.000 0.425 18 M N 3.844 123.416 119.600 -0.048 0.000 2.550 18 M HA 0.618 5.097 4.480 -0.003 0.000 0.292 18 M C -0.890 175.462 176.300 0.088 0.000 1.221 18 M CA -0.851 54.448 55.300 -0.001 0.000 0.873 18 M CB 2.439 35.009 32.600 -0.051 0.000 1.727 18 M HN 0.512 nan 8.290 nan 0.000 0.459 19 M N 2.267 121.903 119.600 0.059 0.000 2.219 19 M HA 0.233 4.711 4.480 -0.003 0.000 0.353 19 M C -0.246 176.087 176.300 0.055 0.000 1.304 19 M CA 0.453 55.760 55.300 0.012 0.000 1.115 19 M CB 0.245 32.782 32.600 -0.106 0.000 1.664 19 M HN 0.349 nan 8.290 nan 0.000 0.459 20 K N 2.522 122.959 120.400 0.062 0.000 2.258 20 K HA 0.002 4.320 4.320 -0.003 0.000 0.264 20 K C 1.059 177.729 176.600 0.117 0.000 1.007 20 K CA -0.110 56.229 56.287 0.088 0.000 0.941 20 K CB 0.621 33.157 32.500 0.061 0.000 0.966 20 K HN 0.618 nan 8.250 nan 0.000 0.480 21 K N 2.257 122.710 120.400 0.088 0.000 2.089 21 K HA -0.247 4.071 4.320 -0.003 0.000 0.210 21 K C 0.671 177.291 176.600 0.032 0.000 1.048 21 K CA 2.348 58.678 56.287 0.071 0.000 0.926 21 K CB -0.097 32.432 32.500 0.049 0.000 0.714 21 K HN 0.724 nan 8.250 nan 0.000 0.448 22 N N -0.693 118.006 118.700 -0.001 0.000 2.321 22 N HA 0.010 4.748 4.740 -0.003 0.000 0.242 22 N C 0.832 176.257 175.510 -0.141 0.000 1.141 22 N CA -0.057 52.944 53.050 -0.083 0.000 0.864 22 N CB 0.022 38.477 38.487 -0.053 0.000 1.100 22 N HN 0.332 nan 8.380 nan 0.000 0.510 23 H N -0.113 118.926 119.070 -0.051 0.000 2.472 23 H HA -0.165 4.389 4.556 -0.003 0.000 0.296 23 H C 1.317 176.591 175.328 -0.090 0.000 1.120 23 H CA 1.659 57.650 56.048 -0.095 0.000 1.250 23 H CB -0.137 29.556 29.762 -0.114 0.000 1.366 23 H HN 0.424 nan 8.280 nan 0.000 0.524 24 E N -0.377 119.491 120.200 -0.552 0.000 2.152 24 E HA -0.025 4.323 4.350 -0.003 0.000 0.192 24 E C 1.196 177.714 176.600 -0.137 0.000 0.983 24 E CA 0.835 57.052 56.400 -0.304 0.000 0.818 24 E CB 0.140 29.621 29.700 -0.365 0.000 0.758 24 E HN 0.453 nan 8.360 nan 0.000 0.467 25 M N 0.688 120.210 119.600 -0.130 0.000 2.505 25 M HA 0.200 4.678 4.480 -0.003 0.000 0.230 25 M C -0.310 175.957 176.300 -0.055 0.000 1.153 25 M CA 0.448 55.702 55.300 -0.077 0.000 0.997 25 M CB -0.168 32.391 32.600 -0.070 0.000 1.606 25 M HN -0.022 nan 8.290 nan 0.000 0.481 26 L N -0.611 120.578 121.223 -0.056 0.000 2.323 26 L HA 0.498 4.836 4.340 -0.003 0.000 0.265 26 L C 0.197 177.039 176.870 -0.047 0.000 1.012 26 L CA -0.770 54.042 54.840 -0.046 0.000 0.820 26 L CB 2.063 44.093 42.059 -0.047 0.000 1.334 26 L HN 0.032 nan 8.230 nan 0.000 0.427 27 E N 0.120 120.297 120.200 -0.039 0.000 2.249 27 E HA 0.503 4.851 4.350 -0.003 0.000 0.263 27 E C 0.197 176.775 176.600 -0.037 0.000 0.950 27 E CA -0.158 56.222 56.400 -0.035 0.000 0.827 27 E CB 1.949 31.636 29.700 -0.023 0.000 1.220 27 E HN 0.779 nan 8.360 nan 0.000 0.411 28 G N 2.264 111.051 108.800 -0.022 0.000 2.632 28 G HA2 -0.406 3.553 3.960 -0.003 0.000 0.322 28 G HA3 -0.406 3.553 3.960 -0.003 0.000 0.322 28 G C 0.741 175.660 174.900 0.032 0.000 1.326 28 G CA 0.624 45.727 45.100 0.005 0.000 0.986 28 G HN 0.650 nan 8.290 nan 0.000 0.541 29 N N 1.224 119.949 118.700 0.042 0.000 2.334 29 N HA -0.080 4.659 4.740 -0.003 0.000 0.187 29 N C 1.915 177.488 175.510 0.104 0.000 1.016 29 N CA 1.438 54.559 53.050 0.117 0.000 0.879 29 N CB -0.223 38.250 38.487 -0.023 0.000 0.965 29 N HN 0.569 nan 8.380 nan 0.000 0.438 30 E N 0.547 120.755 120.200 0.013 0.000 2.409 30 E HA -0.067 4.281 4.350 -0.003 0.000 0.198 30 E C 1.644 178.208 176.600 -0.059 0.000 1.024 30 E CA 0.306 56.704 56.400 -0.004 0.000 0.861 30 E CB -0.029 29.662 29.700 -0.014 0.000 0.788 30 E HN 0.435 nan 8.360 nan 0.000 0.521 31 R N -0.579 119.799 120.500 -0.202 0.000 2.189 31 R HA -0.029 4.310 4.340 -0.003 0.000 0.218 31 R C 0.248 176.299 176.300 -0.416 0.000 1.074 31 R CA 0.596 56.463 56.100 -0.389 0.000 0.991 31 R CB 0.123 30.000 30.300 -0.704 0.000 0.883 31 R HN 0.091 nan 8.270 nan 0.000 0.457 32 Y N 0.516 120.835 120.300 0.033 0.000 2.496 32 Y HA 0.292 4.841 4.550 -0.002 0.000 0.331 32 Y C 0.178 176.088 175.900 0.017 0.000 1.140 32 Y CA -1.303 56.804 58.100 0.011 0.000 1.166 32 Y CB 1.241 39.700 38.460 -0.001 0.000 1.249 32 Y HN 0.015 nan 8.280 nan 0.000 0.479 33 E N -0.146 120.142 120.200 0.147 0.000 2.433 33 E HA 0.816 5.164 4.350 -0.003 0.000 0.278 33 E C -0.661 175.795 176.600 -0.239 0.000 0.976 33 E CA -1.140 55.293 56.400 0.056 0.000 0.793 33 E CB 2.467 32.266 29.700 0.165 0.000 1.311 33 E HN 0.895 nan 8.360 nan 0.000 0.460 34 G N -0.089 108.361 108.800 -0.583 0.000 2.347 34 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.341 34 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.341 34 G C -0.420 173.794 174.900 -1.144 0.000 1.287 34 G CA -0.295 43.836 45.100 -1.615 0.000 0.984 34 G HN 0.635 nan 8.290 nan 0.000 0.526 35 Y N 0.023 119.477 120.300 -1.409 0.000 2.069 35 Y HA -0.216 4.332 4.550 -0.003 0.000 0.278 35 Y C 3.097 178.931 175.900 -0.110 0.000 1.175 35 Y CA 3.317 61.149 58.100 -0.447 0.000 1.134 35 Y CB -0.589 37.813 38.460 -0.098 0.000 0.965 35 Y HN 0.580 nan 8.280 nan 0.000 0.498 36 C N -1.100 118.323 119.300 0.205 0.000 2.448 36 C HA -0.067 4.392 4.460 -0.003 0.000 0.280 36 C C 2.783 177.744 174.990 -0.048 0.000 1.398 36 C CA 0.751 59.828 59.018 0.098 0.000 1.774 36 C CB -1.184 26.628 27.740 0.121 0.000 1.888 36 C HN 0.513 nan 8.230 nan 0.000 0.519 37 V N 1.196 121.071 119.914 -0.064 0.000 2.323 37 V HA -0.168 3.950 4.120 -0.003 0.000 0.244 37 V C 2.096 178.198 176.094 0.012 0.000 1.041 37 V CA 2.146 64.441 62.300 -0.007 0.000 1.025 37 V CB -0.659 31.180 31.823 0.027 0.000 0.656 37 V HN 0.415 nan 8.190 nan 0.000 0.451 38 D N 0.032 120.438 120.400 0.011 0.000 2.149 38 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 38 D C 1.873 178.131 176.300 -0.071 0.000 0.990 38 D CA 1.188 55.207 54.000 0.032 0.000 0.839 38 D CB -0.225 40.645 40.800 0.116 0.000 0.948 38 D HN 0.378 nan 8.370 nan 0.000 0.460 39 L N 0.251 121.374 121.223 -0.167 0.000 2.179 39 L HA 0.139 4.477 4.340 -0.003 0.000 0.208 39 L C 1.996 178.738 176.870 -0.213 0.000 1.096 39 L CA 1.234 55.933 54.840 -0.235 0.000 0.779 39 L CB -0.550 41.297 42.059 -0.352 0.000 0.922 39 L HN -0.050 nan 8.230 nan 0.000 0.443 40 A N -0.164 122.536 122.820 -0.200 0.000 1.898 40 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 40 A C 2.468 179.795 177.584 -0.428 0.000 1.181 40 A CA 1.626 53.477 52.037 -0.310 0.000 0.620 40 A CB -1.147 17.690 19.000 -0.271 0.000 0.819 40 A HN 0.546 nan 8.150 nan 0.000 0.442 41 A N -0.297 122.413 122.820 -0.183 0.000 1.865 41 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 41 A C 1.973 179.496 177.584 -0.101 0.000 1.191 41 A CA 1.835 53.841 52.037 -0.053 0.000 0.623 41 A CB -0.535 18.520 19.000 0.092 0.000 0.826 41 A HN 0.461 nan 8.150 nan 0.000 0.444 42 E N -0.023 120.132 120.200 -0.075 0.000 2.049 42 E HA -0.186 4.162 4.350 -0.003 0.000 0.198 42 E C 2.106 178.687 176.600 -0.031 0.000 1.007 42 E CA 1.239 57.634 56.400 -0.009 0.000 0.809 42 E CB -0.453 29.221 29.700 -0.044 0.000 0.749 42 E HN 0.601 nan 8.360 nan 0.000 0.450 43 I N 0.931 121.401 120.570 -0.167 0.000 2.163 43 I HA -0.257 3.912 4.170 -0.003 0.000 0.243 43 I C 2.454 178.346 176.117 -0.375 0.000 1.085 43 I CA 1.280 62.462 61.300 -0.195 0.000 1.347 43 I CB -1.320 36.573 38.000 -0.177 0.000 1.044 43 I HN -0.022 nan 8.210 nan 0.000 0.408 44 A N 0.550 122.987 122.820 -0.638 0.000 1.933 44 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 44 A C 2.469 179.680 177.584 -0.621 0.000 1.175 44 A CA 1.828 53.178 52.037 -1.144 0.000 0.628 44 A CB -0.495 17.986 19.000 -0.865 0.000 0.814 44 A HN 0.373 nan 8.150 nan 0.000 0.444 45 K N -1.106 119.120 120.400 -0.291 0.000 1.984 45 K HA -0.146 4.172 4.320 -0.003 0.000 0.209 45 K C 1.936 178.424 176.600 -0.186 0.000 1.046 45 K CA 1.370 57.546 56.287 -0.185 0.000 0.934 45 K CB -0.333 32.092 32.500 -0.126 0.000 0.717 45 K HN 0.667 nan 8.250 nan 0.000 0.438 46 H N -0.887 118.091 119.070 -0.154 0.000 2.489 46 H HA -0.094 4.460 4.556 -0.002 0.000 0.293 46 H C 1.998 177.273 175.328 -0.088 0.000 1.066 46 H CA 1.100 57.089 56.048 -0.099 0.000 1.305 46 H CB 0.131 29.848 29.762 -0.076 0.000 1.386 46 H HN 0.334 nan 8.280 nan 0.000 0.551 47 C N -0.594 118.681 119.300 -0.042 0.000 2.551 47 C HA 0.230 4.688 4.460 -0.003 0.000 0.277 47 C C 1.664 176.669 174.990 0.026 0.000 1.349 47 C CA 0.744 59.770 59.018 0.014 0.000 1.750 47 C CB -0.153 27.644 27.740 0.094 0.000 2.058 47 C HN 0.817 nan 8.230 nan 0.000 0.518 48 G N 1.437 110.176 108.800 -0.102 0.000 2.255 48 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.239 48 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.239 48 G C -0.361 174.592 174.900 0.088 0.000 1.083 48 G CA 0.267 45.353 45.100 -0.023 0.000 0.826 48 G HN 0.749 nan 8.290 nan 0.000 0.493 49 F N -1.432 118.546 119.950 0.046 0.000 2.599 49 F HA 0.884 5.409 4.527 -0.003 0.000 0.311 49 F C -0.234 175.646 175.800 0.134 0.000 1.076 49 F CA -2.415 55.625 58.000 0.065 0.000 0.937 49 F CB 1.175 40.203 39.000 0.046 0.000 1.282 49 F HN 0.035 nan 8.300 nan 0.000 0.460 50 K N 1.808 122.455 120.400 0.411 0.000 2.098 50 K HA 0.559 4.877 4.320 -0.003 0.000 0.261 50 K C -1.489 175.408 176.600 0.495 0.000 0.987 50 K CA -0.630 55.860 56.287 0.338 0.000 0.916 50 K CB 1.331 33.918 32.500 0.145 0.000 1.039 50 K HN 0.782 nan 8.250 nan 0.000 0.455 51 Y N -1.503 118.911 120.300 0.190 0.000 2.670 51 Y HA 0.640 5.189 4.550 -0.002 0.000 0.334 51 Y C -1.473 174.485 175.900 0.097 0.000 1.185 51 Y CA -1.580 56.625 58.100 0.175 0.000 1.053 51 Y CB 1.284 39.909 38.460 0.275 0.000 1.298 51 Y HN 0.314 nan 8.280 nan 0.000 0.459 52 K N 2.046 122.521 120.400 0.125 0.000 2.578 52 K HA 0.513 4.831 4.320 -0.003 0.000 0.250 52 K C -1.958 174.709 176.600 0.113 0.000 0.955 52 K CA -0.497 55.807 56.287 0.028 0.000 0.825 52 K CB 1.052 33.567 32.500 0.025 0.000 1.151 52 K HN 0.864 nan 8.250 nan 0.000 0.432 53 L N 3.759 125.046 121.223 0.107 0.000 2.410 53 L HA 0.328 4.666 4.340 -0.003 0.000 0.273 53 L C -0.297 176.558 176.870 -0.025 0.000 1.144 53 L CA 0.122 54.986 54.840 0.040 0.000 0.863 53 L CB 1.042 43.088 42.059 -0.023 0.000 1.140 53 L HN 0.682 nan 8.230 nan 0.000 0.463 54 T N 3.943 118.451 114.554 -0.077 0.000 2.879 54 T HA 0.457 4.805 4.350 -0.003 0.000 0.290 54 T C -0.134 174.487 174.700 -0.131 0.000 0.993 54 T CA -0.573 61.486 62.100 -0.068 0.000 0.975 54 T CB 1.718 70.571 68.868 -0.026 0.000 0.981 54 T HN 0.152 nan 8.240 nan 0.000 0.439 55 I N 3.083 123.577 120.570 -0.128 0.000 2.416 55 I HA 0.154 4.322 4.170 -0.003 0.000 0.288 55 I C 0.958 177.028 176.117 -0.078 0.000 1.051 55 I CA -0.685 60.537 61.300 -0.129 0.000 1.375 55 I CB 0.786 38.734 38.000 -0.087 0.000 1.407 55 I HN 0.397 nan 8.210 nan 0.000 0.516 56 V N 7.632 127.490 119.914 -0.094 0.000 2.617 56 V HA 0.113 4.231 4.120 -0.003 0.000 0.304 56 V C 1.590 177.656 176.094 -0.047 0.000 1.040 56 V CA 0.740 62.998 62.300 -0.069 0.000 1.149 56 V CB 1.065 32.833 31.823 -0.092 0.000 0.914 56 V HN 1.027 nan 8.190 nan 0.000 0.487 57 G N 4.948 113.734 108.800 -0.024 0.000 2.440 57 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.218 57 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.218 57 G C 0.885 175.779 174.900 -0.011 0.000 1.154 57 G CA 0.972 46.065 45.100 -0.012 0.000 0.767 57 G HN 0.999 nan 8.290 nan 0.000 0.552 58 D N -0.755 119.639 120.400 -0.009 0.000 2.339 58 D HA 0.216 4.855 4.640 -0.003 0.000 0.217 58 D C 1.649 177.941 176.300 -0.013 0.000 1.050 58 D CA 0.493 54.492 54.000 -0.002 0.000 0.856 58 D CB -0.631 40.177 40.800 0.015 0.000 0.922 58 D HN 0.529 nan 8.370 nan 0.000 0.518 59 G N 0.384 109.159 108.800 -0.042 0.000 2.198 59 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.260 59 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.260 59 G C 0.017 174.865 174.900 -0.087 0.000 1.025 59 G CA 0.469 45.528 45.100 -0.069 0.000 0.769 59 G HN 0.491 nan 8.290 nan 0.000 0.507 60 K N -1.779 118.575 120.400 -0.076 0.000 2.281 60 K HA 0.610 4.928 4.320 -0.003 0.000 0.242 60 K C 0.630 177.170 176.600 -0.099 0.000 0.971 60 K CA -1.091 55.177 56.287 -0.032 0.000 0.834 60 K CB 1.158 33.696 32.500 0.064 0.000 1.181 60 K HN 0.003 nan 8.250 nan 0.000 0.435 61 Y N 0.421 120.755 120.300 0.057 0.000 2.206 61 Y HA 0.081 4.630 4.550 -0.002 0.000 0.292 61 Y C 1.097 177.052 175.900 0.092 0.000 1.123 61 Y CA 1.062 59.195 58.100 0.054 0.000 1.142 61 Y CB 0.558 39.050 38.460 0.052 0.000 1.006 61 Y HN 0.784 nan 8.280 nan 0.000 0.518 62 G N -0.639 108.338 108.800 0.294 0.000 2.380 62 G HA2 0.472 4.430 3.960 -0.003 0.000 0.250 62 G HA3 0.472 4.430 3.960 -0.003 0.000 0.250 62 G C -1.678 173.454 174.900 0.387 0.000 1.578 62 G CA -0.521 44.770 45.100 0.320 0.000 0.974 62 G HN 0.429 nan 8.290 nan 0.000 0.680 63 A N 2.125 125.147 122.820 0.336 0.000 2.587 63 A HA 0.950 5.268 4.320 -0.003 0.000 0.293 63 A C -0.323 177.176 177.584 -0.142 0.000 1.087 63 A CA -0.807 51.311 52.037 0.134 0.000 0.692 63 A CB 1.835 20.865 19.000 0.050 0.000 1.291 63 A HN 1.214 nan 8.150 nan 0.000 0.407 64 R N 1.314 121.433 120.500 -0.636 0.000 2.229 64 R HA 0.277 4.615 4.340 -0.003 0.000 0.332 64 R C -0.948 175.113 176.300 -0.399 0.000 0.989 64 R CA -0.500 55.093 56.100 -0.845 0.000 0.842 64 R CB 0.715 30.095 30.300 -1.534 0.000 1.119 64 R HN 0.793 nan 8.270 nan 0.000 0.456 65 D N 4.010 124.266 120.400 -0.240 0.000 2.451 65 D HA -0.050 4.588 4.640 -0.003 0.000 0.254 65 D C 0.791 177.007 176.300 -0.140 0.000 1.204 65 D CA 0.398 54.314 54.000 -0.139 0.000 0.896 65 D CB 1.337 42.090 40.800 -0.078 0.000 1.136 65 D HN 0.692 nan 8.370 nan 0.000 0.499 66 A N 4.468 127.220 122.820 -0.113 0.000 1.978 66 A HA -0.245 4.073 4.320 -0.003 0.000 0.220 66 A C 1.634 179.179 177.584 -0.065 0.000 1.170 66 A CA 1.992 53.974 52.037 -0.092 0.000 0.636 66 A CB -0.228 18.734 19.000 -0.063 0.000 0.810 66 A HN 0.730 nan 8.150 nan 0.000 0.448 67 D N -1.906 118.463 120.400 -0.051 0.000 2.154 67 D HA -0.107 4.531 4.640 -0.003 0.000 0.211 67 D C 1.878 178.157 176.300 -0.036 0.000 0.977 67 D CA 1.878 55.856 54.000 -0.036 0.000 0.869 67 D CB -1.244 39.540 40.800 -0.025 0.000 1.022 67 D HN 0.212 nan 8.370 nan 0.000 0.461 68 T N -1.240 113.292 114.554 -0.037 0.000 2.867 68 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 68 T C 0.460 175.141 174.700 -0.031 0.000 1.057 68 T CA 1.721 63.803 62.100 -0.029 0.000 1.136 68 T CB -0.354 68.499 68.868 -0.026 0.000 0.874 68 T HN 0.110 nan 8.240 nan 0.000 0.466 69 K N -0.090 120.271 120.400 -0.065 0.000 3.467 69 K HA -0.115 4.204 4.320 -0.003 0.000 0.309 69 K C -0.074 176.494 176.600 -0.052 0.000 1.350 69 K CA 0.492 56.725 56.287 -0.091 0.000 0.934 69 K CB -2.752 29.724 32.500 -0.039 0.000 1.312 69 K HN 0.541 nan 8.250 nan 0.000 0.461 70 I N 0.701 121.266 120.570 -0.009 0.000 2.395 70 I HA 0.120 4.288 4.170 -0.003 0.000 0.289 70 I C 0.670 176.857 176.117 0.118 0.000 1.023 70 I CA -0.548 60.827 61.300 0.124 0.000 1.350 70 I CB 0.376 38.413 38.000 0.062 0.000 1.409 70 I HN -0.024 nan 8.210 nan 0.000 0.507 71 W N 6.678 128.130 121.300 0.254 0.000 2.287 71 W HA 0.133 4.790 4.660 -0.005 0.000 0.313 71 W C 0.639 177.276 176.519 0.197 0.000 1.267 71 W CA -0.216 57.227 57.345 0.164 0.000 1.201 71 W CB 0.470 29.962 29.460 0.054 0.000 1.196 71 W HN 0.541 nan 8.180 nan 0.000 0.536 72 N N 2.145 121.055 118.700 0.349 0.000 2.566 72 N HA 0.760 5.498 4.740 -0.003 0.000 0.299 72 N C 0.668 176.316 175.510 0.229 0.000 1.277 72 N CA 0.200 53.395 53.050 0.243 0.000 0.965 72 N CB -0.202 38.369 38.487 0.141 0.000 1.142 72 N HN 0.676 nan 8.380 nan 0.000 0.596 73 G N -0.996 107.887 108.800 0.139 0.000 2.645 73 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.246 73 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.246 73 G C 0.659 175.591 174.900 0.054 0.000 1.322 73 G CA 0.456 45.608 45.100 0.086 0.000 0.898 73 G HN 0.664 nan 8.290 nan 0.000 0.573 74 M N -0.543 119.062 119.600 0.008 0.000 2.159 74 M HA -0.104 4.375 4.480 -0.003 0.000 0.263 74 M C 2.780 179.056 176.300 -0.040 0.000 1.063 74 M CA 1.990 57.274 55.300 -0.026 0.000 1.110 74 M CB -0.534 32.037 32.600 -0.048 0.000 1.374 74 M HN 0.385 nan 8.290 nan 0.000 0.411 75 V N 0.322 120.223 119.914 -0.022 0.000 2.332 75 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 75 V C 2.585 178.567 176.094 -0.187 0.000 1.055 75 V CA 2.210 64.412 62.300 -0.163 0.000 1.038 75 V CB -1.685 30.020 31.823 -0.197 0.000 0.651 75 V HN 0.634 nan 8.190 nan 0.000 0.450 76 G N -0.229 108.582 108.800 0.017 0.000 2.446 76 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 76 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 76 G C 1.425 176.376 174.900 0.085 0.000 1.168 76 G CA 0.799 45.974 45.100 0.125 0.000 0.771 76 G HN 0.540 nan 8.290 nan 0.000 0.551 77 E N 0.054 120.284 120.200 0.051 0.000 2.118 77 E HA -0.106 4.242 4.350 -0.003 0.000 0.195 77 E C 2.526 179.101 176.600 -0.043 0.000 0.992 77 E CA 0.620 57.038 56.400 0.030 0.000 0.804 77 E CB -0.215 29.484 29.700 -0.002 0.000 0.741 77 E HN 0.300 nan 8.360 nan 0.000 0.458 78 L N 0.307 121.452 121.223 -0.129 0.000 2.044 78 L HA -0.097 4.242 4.340 -0.003 0.000 0.205 78 L C 2.473 179.194 176.870 -0.248 0.000 1.075 78 L CA 0.934 55.661 54.840 -0.188 0.000 0.747 78 L CB -0.904 41.005 42.059 -0.249 0.000 0.903 78 L HN -0.062 nan 8.230 nan 0.000 0.435 79 V N -1.415 118.265 119.914 -0.390 0.000 2.343 79 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 79 V C 1.714 177.502 176.094 -0.510 0.000 1.051 79 V CA 1.518 63.474 62.300 -0.574 0.000 1.036 79 V CB -0.600 30.694 31.823 -0.881 0.000 0.654 79 V HN 0.396 nan 8.190 nan 0.000 0.451 80 Y N 0.054 120.328 120.300 -0.044 0.000 2.493 80 Y HA 0.489 5.038 4.550 -0.002 0.000 0.275 80 Y C 1.738 177.620 175.900 -0.029 0.000 1.183 80 Y CA 0.005 58.094 58.100 -0.019 0.000 1.258 80 Y CB -0.130 38.333 38.460 0.005 0.000 1.108 80 Y HN 0.285 nan 8.280 nan 0.000 0.521 81 G N 0.322 109.142 108.800 0.033 0.000 2.147 81 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.244 81 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.244 81 G C 1.154 176.063 174.900 0.015 0.000 1.005 81 G CA 0.424 45.530 45.100 0.010 0.000 0.713 81 G HN 0.279 nan 8.290 nan 0.000 0.515 82 K N -0.389 120.027 120.400 0.027 0.000 2.400 82 K HA 0.561 4.879 4.320 -0.003 0.000 0.194 82 K C 1.027 177.620 176.600 -0.012 0.000 1.033 82 K CA 1.118 57.413 56.287 0.015 0.000 1.021 82 K CB 0.440 32.959 32.500 0.031 0.000 0.808 82 K HN 1.278 nan 8.250 nan 0.000 0.505 83 A N 0.848 123.648 122.820 -0.034 0.000 2.539 83 A HA 0.422 4.740 4.320 -0.003 0.000 0.296 83 A C -0.460 177.077 177.584 -0.078 0.000 1.073 83 A CA -0.677 51.328 52.037 -0.052 0.000 0.700 83 A CB 1.243 20.210 19.000 -0.056 0.000 1.296 83 A HN -0.064 nan 8.150 nan 0.000 0.405 84 D N 0.094 120.441 120.400 -0.089 0.000 2.271 84 D HA 0.182 4.820 4.640 -0.003 0.000 0.206 84 D C 0.139 176.355 176.300 -0.139 0.000 0.967 84 D CA 1.328 55.255 54.000 -0.122 0.000 0.867 84 D CB 0.678 41.389 40.800 -0.149 0.000 0.960 84 D HN 0.492 nan 8.370 nan 0.000 0.509 85 I N -0.558 119.940 120.570 -0.119 0.000 2.882 85 I HA 0.405 4.574 4.170 -0.003 0.000 0.298 85 I C -2.111 173.954 176.117 -0.088 0.000 1.462 85 I CA -0.754 60.477 61.300 -0.114 0.000 1.000 85 I CB 2.123 40.053 38.000 -0.117 0.000 1.340 85 I HN -0.199 nan 8.210 nan 0.000 0.462 86 A N 7.450 130.221 122.820 -0.082 0.000 2.330 86 A HA 0.812 5.130 4.320 -0.003 0.000 0.313 86 A C -1.173 176.394 177.584 -0.029 0.000 1.124 86 A CA -0.400 51.601 52.037 -0.060 0.000 0.774 86 A CB 0.837 19.799 19.000 -0.063 0.000 1.198 86 A HN 0.543 nan 8.150 nan 0.000 0.465 87 I N 2.503 123.047 120.570 -0.045 0.000 2.464 87 I HA 0.609 4.777 4.170 -0.003 0.000 0.277 87 I C 0.232 176.320 176.117 -0.048 0.000 1.040 87 I CA 0.077 61.341 61.300 -0.060 0.000 1.153 87 I CB 1.188 39.123 38.000 -0.107 0.000 1.274 87 I HN 0.790 nan 8.210 nan 0.000 0.469 88 A N 7.217 130.043 122.820 0.009 0.000 2.586 88 A HA 0.715 5.033 4.320 -0.003 0.000 0.290 88 A C -2.792 174.739 177.584 -0.088 0.000 1.086 88 A CA -1.010 50.999 52.037 -0.047 0.000 0.665 88 A CB 1.330 20.294 19.000 -0.061 0.000 1.279 88 A HN 0.326 nan 8.150 nan 0.000 0.423 89 P HA 0.264 nan 4.420 nan 0.000 0.231 89 P C -0.732 176.089 177.300 -0.798 0.000 1.756 89 P CA 0.189 62.501 63.100 -1.312 0.000 0.990 89 P CB -0.466 30.219 31.700 -1.691 0.000 1.973 90 L N 1.794 122.886 121.223 -0.217 0.000 2.264 90 L HA 0.339 4.678 4.340 -0.003 0.000 0.289 90 L C 0.074 177.046 176.870 0.170 0.000 1.044 90 L CA 0.128 55.031 54.840 0.106 0.000 0.807 90 L CB 0.927 43.156 42.059 0.282 0.000 1.192 90 L HN -0.064 nan 8.230 nan 0.000 0.425 91 T N 6.337 120.954 114.554 0.105 0.000 2.832 91 T HA 0.379 4.728 4.350 -0.003 0.000 0.296 91 T C 0.545 175.062 174.700 -0.305 0.000 0.968 91 T CA -0.133 61.954 62.100 -0.022 0.000 1.107 91 T CB 0.131 68.962 68.868 -0.063 0.000 0.916 91 T HN 0.405 nan 8.240 nan 0.000 0.517 92 I N 4.657 124.858 120.570 -0.615 0.000 2.494 92 I HA 0.150 4.319 4.170 -0.003 0.000 0.289 92 I C 1.217 177.056 176.117 -0.462 0.000 1.106 92 I CA 0.020 60.689 61.300 -1.051 0.000 1.369 92 I CB -0.140 37.371 38.000 -0.815 0.000 1.410 92 I HN 0.714 nan 8.210 nan 0.000 0.523 93 T N 2.834 117.232 114.554 -0.260 0.000 2.916 93 T HA 0.328 4.676 4.350 -0.003 0.000 0.292 93 T C 0.532 175.246 174.700 0.024 0.000 1.064 93 T CA -0.915 61.143 62.100 -0.070 0.000 1.011 93 T CB 1.884 70.756 68.868 0.006 0.000 1.152 93 T HN 0.356 nan 8.240 nan 0.000 0.510 94 L N 2.296 123.535 121.223 0.027 0.000 2.046 94 L HA 0.009 4.348 4.340 -0.003 0.000 0.208 94 L C 2.547 179.474 176.870 0.095 0.000 1.077 94 L CA 2.464 57.333 54.840 0.049 0.000 0.747 94 L CB -1.039 41.037 42.059 0.028 0.000 0.896 94 L HN 0.768 nan 8.230 nan 0.000 0.432 95 V N -2.592 117.399 119.914 0.128 0.000 2.515 95 V HA -0.140 3.978 4.120 -0.003 0.000 0.250 95 V C 2.523 178.768 176.094 0.251 0.000 1.058 95 V CA 1.662 64.086 62.300 0.206 0.000 1.064 95 V CB -1.058 30.913 31.823 0.246 0.000 0.675 95 V HN 0.442 nan 8.190 nan 0.000 0.461 96 R N 0.541 121.170 120.500 0.214 0.000 2.119 96 R HA 0.011 4.349 4.340 -0.003 0.000 0.222 96 R C 2.338 178.694 176.300 0.095 0.000 1.088 96 R CA 1.267 57.431 56.100 0.106 0.000 0.984 96 R CB -0.293 30.154 30.300 0.245 0.000 0.884 96 R HN 0.636 nan 8.270 nan 0.000 0.447 97 E N 1.248 121.571 120.200 0.205 0.000 2.338 97 E HA -0.161 4.188 4.350 -0.003 0.000 0.197 97 E C 1.148 177.776 176.600 0.046 0.000 1.007 97 E CA 0.901 57.401 56.400 0.168 0.000 0.849 97 E CB 0.224 30.032 29.700 0.179 0.000 0.774 97 E HN 0.340 nan 8.360 nan 0.000 0.506 98 E N -0.752 119.473 120.200 0.042 0.000 2.285 98 E HA -0.101 4.247 4.350 -0.003 0.000 0.194 98 E C 1.741 178.324 176.600 -0.029 0.000 0.997 98 E CA 1.151 57.567 56.400 0.026 0.000 0.845 98 E CB 0.538 30.281 29.700 0.072 0.000 0.782 98 E HN 0.339 nan 8.360 nan 0.000 0.491 99 V N -1.592 118.251 119.914 -0.117 0.000 3.572 99 V HA 0.273 4.391 4.120 -0.003 0.000 0.260 99 V C 0.766 176.672 176.094 -0.315 0.000 1.324 99 V CA -0.342 61.820 62.300 -0.229 0.000 1.068 99 V CB -0.178 31.417 31.823 -0.380 0.000 0.837 99 V HN 0.107 nan 8.190 nan 0.000 0.450 100 I N -2.341 118.027 120.570 -0.337 0.000 3.108 100 I HA 0.741 4.909 4.170 -0.003 0.000 0.312 100 I C -1.450 174.468 176.117 -0.333 0.000 1.095 100 I CA -0.774 60.294 61.300 -0.387 0.000 1.000 100 I CB 2.241 39.913 38.000 -0.546 0.000 1.229 100 I HN -0.181 nan 8.210 nan 0.000 0.454 101 D N 2.243 122.449 120.400 -0.323 0.000 2.175 101 D HA 0.521 5.159 4.640 -0.003 0.000 0.248 101 D C -1.271 174.836 176.300 -0.321 0.000 1.047 101 D CA 0.310 54.183 54.000 -0.211 0.000 0.883 101 D CB 1.790 42.516 40.800 -0.123 0.000 1.180 101 D HN 0.294 nan 8.370 nan 0.000 0.438 102 F N 0.477 120.412 119.950 -0.026 0.000 2.520 102 F HA 0.231 4.756 4.527 -0.002 0.000 0.322 102 F C 0.996 176.807 175.800 0.018 0.000 1.103 102 F CA -0.872 57.130 58.000 0.002 0.000 0.926 102 F CB 1.574 40.576 39.000 0.004 0.000 1.154 102 F HN 0.110 nan 8.300 nan 0.000 0.453 103 S N 2.839 118.691 115.700 0.254 0.000 2.614 103 S HA 0.375 4.843 4.470 -0.003 0.000 0.265 103 S C -0.005 174.698 174.600 0.172 0.000 1.303 103 S CA -1.053 57.252 58.200 0.175 0.000 1.000 103 S CB 0.678 63.969 63.200 0.153 0.000 0.935 103 S HN 0.421 nan 8.310 nan 0.000 0.551 104 K N 1.413 121.881 120.400 0.113 0.000 2.455 104 K HA 0.167 4.485 4.320 -0.003 0.000 0.269 104 K C -2.473 174.182 176.600 0.091 0.000 0.972 104 K CA -1.259 55.071 56.287 0.072 0.000 0.938 104 K CB -0.708 31.822 32.500 0.050 0.000 0.931 104 K HN 0.502 nan 8.250 nan 0.000 0.507 105 P HA -0.028 nan 4.420 nan 0.000 0.264 105 P C 0.218 177.543 177.300 0.042 0.000 1.193 105 P CA 0.176 63.244 63.100 -0.052 0.000 0.763 105 P CB 0.023 31.633 31.700 -0.150 0.000 0.810 106 F N 1.267 121.264 119.950 0.078 0.000 2.749 106 F HA 0.482 5.008 4.527 -0.002 0.000 0.300 106 F C 0.472 176.343 175.800 0.118 0.000 1.103 106 F CA -0.163 57.902 58.000 0.109 0.000 1.342 106 F CB 0.193 39.292 39.000 0.164 0.000 1.098 106 F HN 0.111 nan 8.300 nan 0.000 0.586 107 M N 0.471 119.828 119.600 -0.406 0.000 2.365 107 M HA 0.429 4.907 4.480 -0.003 0.000 0.287 107 M C -1.384 174.652 176.300 -0.439 0.000 1.154 107 M CA -0.327 54.780 55.300 -0.321 0.000 0.941 107 M CB 2.118 34.558 32.600 -0.266 0.000 1.704 107 M HN -0.098 nan 8.290 nan 0.000 0.479 108 S N 4.705 120.205 115.700 -0.333 0.000 2.616 108 S HA 0.915 5.383 4.470 -0.003 0.000 0.277 108 S C -1.119 173.238 174.600 -0.404 0.000 1.234 108 S CA -0.709 57.284 58.200 -0.345 0.000 1.028 108 S CB 1.351 64.417 63.200 -0.224 0.000 0.988 108 S HN 0.604 nan 8.310 nan 0.000 0.522 109 L N -0.656 120.321 121.223 -0.410 0.000 3.020 109 L HA 0.916 5.254 4.340 -0.003 0.000 0.273 109 L C -0.746 175.924 176.870 -0.334 0.000 1.018 109 L CA -0.680 53.933 54.840 -0.379 0.000 0.950 109 L CB 0.952 42.704 42.059 -0.513 0.000 1.510 109 L HN 0.783 nan 8.230 nan 0.000 0.404 110 G N 0.331 108.965 108.800 -0.276 0.000 2.690 110 G HA2 0.629 4.587 3.960 -0.003 0.000 0.291 110 G HA3 0.629 4.587 3.960 -0.003 0.000 0.291 110 G C -1.056 173.680 174.900 -0.275 0.000 1.403 110 G CA -0.885 44.040 45.100 -0.292 0.000 0.864 110 G HN 0.705 nan 8.290 nan 0.000 0.480 111 I N 1.766 122.117 120.570 -0.365 0.000 2.683 111 I HA 0.237 4.405 4.170 -0.003 0.000 0.286 111 I C 0.997 176.988 176.117 -0.209 0.000 1.175 111 I CA 0.554 61.664 61.300 -0.317 0.000 1.429 111 I CB 0.752 38.448 38.000 -0.507 0.000 1.371 111 I HN 0.587 nan 8.210 nan 0.000 0.569 112 S N 6.523 122.147 115.700 -0.126 0.000 2.732 112 S HA 0.738 5.206 4.470 -0.003 0.000 0.293 112 S C -0.747 173.831 174.600 -0.038 0.000 1.159 112 S CA -0.960 57.198 58.200 -0.069 0.000 0.847 112 S CB 1.843 65.016 63.200 -0.045 0.000 1.169 112 S HN 0.401 nan 8.310 nan 0.000 0.501 113 I N 1.448 122.011 120.570 -0.012 0.000 2.389 113 I HA 0.404 4.572 4.170 -0.003 0.000 0.288 113 I C -0.373 175.762 176.117 0.031 0.000 0.999 113 I CA -0.452 60.848 61.300 0.001 0.000 1.129 113 I CB 1.756 39.751 38.000 -0.008 0.000 1.288 113 I HN 0.668 nan 8.210 nan 0.000 0.444 114 M N 8.635 128.273 119.600 0.064 0.000 2.180 114 M HA 0.644 5.122 4.480 -0.003 0.000 0.350 114 M C -1.143 175.235 176.300 0.130 0.000 1.125 114 M CA -0.454 54.916 55.300 0.117 0.000 1.031 114 M CB 1.141 33.854 32.600 0.189 0.000 1.623 114 M HN 0.615 nan 8.290 nan 0.000 0.451 115 I N 0.967 121.600 120.570 0.104 0.000 2.892 115 I HA 0.583 4.751 4.170 -0.003 0.000 0.306 115 I C -0.892 175.283 176.117 0.097 0.000 1.078 115 I CA -1.176 60.183 61.300 0.097 0.000 1.032 115 I CB 1.852 39.889 38.000 0.061 0.000 1.229 115 I HN 0.668 nan 8.210 nan 0.000 0.435 116 K N 2.922 123.379 120.400 0.096 0.000 2.401 116 K HA 0.184 4.502 4.320 -0.003 0.000 0.278 116 K C -0.343 176.292 176.600 0.058 0.000 1.018 116 K CA -0.239 56.094 56.287 0.076 0.000 0.981 116 K CB 0.605 33.149 32.500 0.073 0.000 0.933 116 K HN 0.547 nan 8.250 nan 0.000 0.477 117 K N 1.921 122.350 120.400 0.049 0.000 2.491 117 K HA -0.041 4.277 4.320 -0.003 0.000 0.279 117 K C 0.748 177.368 176.600 0.034 0.000 1.026 117 K CA 1.232 57.543 56.287 0.039 0.000 1.070 117 K CB 0.358 32.878 32.500 0.034 0.000 0.887 117 K HN 0.937 nan 8.250 nan 0.000 0.481 118 G N 2.159 110.977 108.800 0.030 0.000 2.201 118 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.212 118 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.212 118 G C 0.188 175.104 174.900 0.025 0.000 0.994 118 G CA -0.258 44.857 45.100 0.025 0.000 0.644 118 G HN 0.580 nan 8.290 nan 0.000 0.508 119 T N 3.091 117.664 114.554 0.030 0.000 2.928 119 T HA 0.427 4.776 4.350 -0.003 0.000 0.305 119 T C -1.861 172.850 174.700 0.019 0.000 1.035 119 T CA 0.078 62.195 62.100 0.029 0.000 1.145 119 T CB 1.348 70.238 68.868 0.038 0.000 0.963 119 T HN 0.062 nan 8.240 nan 0.000 0.545 120 P HA 0.290 nan 4.420 nan 0.000 0.232 120 P C -0.820 176.480 177.300 -0.001 0.000 1.738 120 P CA 0.108 63.212 63.100 0.006 0.000 0.948 120 P CB -0.283 31.420 31.700 0.006 0.000 1.943 121 I N 1.254 121.823 120.570 -0.002 0.000 2.571 121 I HA 0.185 4.353 4.170 -0.003 0.000 0.289 121 I C 0.780 176.892 176.117 -0.009 0.000 1.115 121 I CA -0.382 60.910 61.300 -0.014 0.000 1.045 121 I CB 2.759 40.745 38.000 -0.023 0.000 1.238 121 I HN 0.018 nan 8.210 nan 0.000 0.424 122 E N 2.915 123.108 120.200 -0.013 0.000 2.541 122 E HA 0.161 4.509 4.350 -0.003 0.000 0.219 122 E C 0.117 176.715 176.600 -0.004 0.000 0.922 122 E CA 0.260 56.657 56.400 -0.005 0.000 1.095 122 E CB 1.403 31.101 29.700 -0.003 0.000 1.112 122 E HN 0.730 nan 8.360 nan 0.000 0.516 123 S N -1.431 114.262 115.700 -0.012 0.000 2.655 123 S HA 0.562 5.031 4.470 -0.003 0.000 0.266 123 S C 0.704 175.300 174.600 -0.007 0.000 1.149 123 S CA -0.217 57.985 58.200 0.002 0.000 0.818 123 S CB 1.076 64.283 63.200 0.011 0.000 1.130 123 S HN -0.057 nan 8.310 nan 0.000 0.476 124 A N 0.683 123.530 122.820 0.045 0.000 1.873 124 A HA 0.030 4.349 4.320 -0.003 0.000 0.215 124 A C 1.894 179.496 177.584 0.029 0.000 1.186 124 A CA 1.772 53.854 52.037 0.076 0.000 0.616 124 A CB -1.230 17.952 19.000 0.302 0.000 0.823 124 A HN 0.950 nan 8.150 nan 0.000 0.442 125 E N -0.248 119.968 120.200 0.028 0.000 2.209 125 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 125 E C 0.859 177.444 176.600 -0.026 0.000 0.993 125 E CA 1.308 57.705 56.400 -0.005 0.000 0.819 125 E CB -0.117 29.573 29.700 -0.016 0.000 0.745 125 E HN 0.518 nan 8.360 nan 0.000 0.477 126 D N 0.113 120.492 120.400 -0.035 0.000 2.224 126 D HA -0.081 4.557 4.640 -0.003 0.000 0.205 126 D C 1.893 178.142 176.300 -0.084 0.000 0.965 126 D CA 0.579 54.551 54.000 -0.048 0.000 0.852 126 D CB 0.045 40.820 40.800 -0.041 0.000 0.947 126 D HN 0.277 nan 8.370 nan 0.000 0.494 127 L N 0.669 121.804 121.223 -0.146 0.000 2.127 127 L HA -0.096 4.243 4.340 -0.003 0.000 0.203 127 L C 2.534 179.287 176.870 -0.195 0.000 1.080 127 L CA 0.810 55.474 54.840 -0.294 0.000 0.768 127 L CB -0.347 41.320 42.059 -0.653 0.000 0.924 127 L HN 0.034 nan 8.230 nan 0.000 0.444 128 S N 0.902 116.544 115.700 -0.097 0.000 2.359 128 S HA -0.241 4.227 4.470 -0.003 0.000 0.222 128 S C 1.293 175.889 174.600 -0.007 0.000 1.038 128 S CA 1.085 59.293 58.200 0.013 0.000 1.051 128 S CB -0.637 62.591 63.200 0.046 0.000 0.944 128 S HN 0.388 nan 8.310 nan 0.000 0.433 129 K N 2.688 123.076 120.400 -0.021 0.000 3.192 129 K HA 0.304 4.622 4.320 -0.003 0.000 0.269 129 K C -0.221 176.359 176.600 -0.033 0.000 1.270 129 K CA -0.287 55.986 56.287 -0.022 0.000 1.249 129 K CB -0.240 32.250 32.500 -0.016 0.000 1.528 129 K HN 0.670 nan 8.250 nan 0.000 0.360 130 Q N -1.967 117.803 119.800 -0.049 0.000 2.633 130 Q HA 0.230 4.569 4.340 -0.003 0.000 0.289 130 Q C 0.043 175.992 176.000 -0.085 0.000 0.940 130 Q CA -0.882 54.891 55.803 -0.050 0.000 0.785 130 Q CB 0.892 29.609 28.738 -0.035 0.000 1.467 130 Q HN 0.070 nan 8.270 nan 0.000 0.401 131 T N -3.531 110.982 114.554 -0.069 0.000 2.989 131 T HA 0.151 4.499 4.350 -0.003 0.000 0.250 131 T C 1.195 175.868 174.700 -0.044 0.000 0.981 131 T CA 0.677 62.724 62.100 -0.089 0.000 0.980 131 T CB -0.121 68.716 68.868 -0.052 0.000 1.133 131 T HN 0.502 nan 8.240 nan 0.000 0.489 132 E N 1.852 122.042 120.200 -0.017 0.000 2.065 132 E HA -0.049 4.299 4.350 -0.003 0.000 0.201 132 E C 0.078 176.692 176.600 0.023 0.000 1.016 132 E CA 1.103 57.506 56.400 0.005 0.000 0.818 132 E CB -0.608 29.096 29.700 0.008 0.000 0.749 132 E HN 0.691 nan 8.360 nan 0.000 0.453 133 I N 1.043 121.629 120.570 0.027 0.000 2.312 133 I HA 0.251 4.420 4.170 -0.003 0.000 0.291 133 I C 0.209 176.380 176.117 0.090 0.000 1.031 133 I CA -0.424 60.913 61.300 0.062 0.000 1.293 133 I CB 1.261 39.293 38.000 0.055 0.000 1.403 133 I HN 0.133 nan 8.210 nan 0.000 0.484 134 A N 6.905 129.782 122.820 0.095 0.000 2.296 134 A HA 0.722 5.040 4.320 -0.003 0.000 0.264 134 A C -0.914 176.649 177.584 -0.034 0.000 1.097 134 A CA 0.004 52.080 52.037 0.065 0.000 0.811 134 A CB 0.441 19.532 19.000 0.152 0.000 1.072 134 A HN 0.710 nan 8.150 nan 0.000 0.495 135 Y N -3.152 117.026 120.300 -0.203 0.000 2.565 135 Y HA 0.673 5.221 4.550 -0.003 0.000 0.330 135 Y C -0.106 175.585 175.900 -0.348 0.000 1.150 135 Y CA -0.537 57.248 58.100 -0.526 0.000 1.055 135 Y CB 0.548 38.853 38.460 -0.259 0.000 1.337 135 Y HN 1.058 nan 8.280 nan 0.000 0.457 136 G N 0.118 108.806 108.800 -0.185 0.000 2.921 136 G HA2 0.721 4.680 3.960 -0.003 0.000 0.291 136 G HA3 0.721 4.680 3.960 -0.003 0.000 0.291 136 G C -1.152 173.926 174.900 0.297 0.000 1.370 136 G CA -0.474 44.631 45.100 0.009 0.000 0.847 136 G HN 1.201 nan 8.290 nan 0.000 0.532 137 T N -2.764 112.034 114.554 0.408 0.000 0.000 137 T HA 0.646 4.995 4.350 -0.003 0.000 0.000 137 T C -0.693 174.403 174.700 0.659 0.000 0.000 137 T CA -0.636 61.775 62.100 0.519 0.000 0.000 137 T CB 1.387 70.510 68.868 0.425 0.000 0.000 137 T HN 0.867 nan 8.240 nan 0.000 0.000 138 L N 1.355 122.882 121.223 0.507 0.000 2.439 138 L HA 0.329 4.668 4.340 -0.003 0.000 0.269 138 L C 1.261 178.338 176.870 0.346 0.000 1.179 138 L CA 0.348 55.446 54.840 0.430 0.000 0.828 138 L CB 0.113 42.367 42.059 0.325 0.000 1.106 138 L HN 0.779 nan 8.230 nan 0.000 0.467 139 D N 0.798 121.364 120.400 0.278 0.000 2.084 139 D HA -0.088 4.550 4.640 -0.003 0.000 0.194 139 D C 0.136 176.491 176.300 0.091 0.000 0.990 139 D CA 1.496 55.589 54.000 0.156 0.000 0.826 139 D CB 0.348 41.226 40.800 0.130 0.000 0.971 139 D HN 0.578 nan 8.370 nan 0.000 0.453 140 S N -0.233 115.551 115.700 0.139 0.000 2.080 140 S HA 0.613 5.082 4.470 -0.003 0.000 0.162 140 S C 0.161 174.864 174.600 0.172 0.000 1.618 140 S CA -0.549 57.726 58.200 0.125 0.000 1.200 140 S CB 1.357 64.629 63.200 0.120 0.000 1.135 140 S HN 0.298 nan 8.310 nan 0.000 0.455 141 G N 0.910 109.785 108.800 0.125 0.000 2.975 141 G HA2 0.485 4.443 3.960 -0.003 0.000 0.291 141 G HA3 0.485 4.443 3.960 -0.003 0.000 0.291 141 G C 0.702 175.633 174.900 0.051 0.000 1.334 141 G CA -0.218 44.930 45.100 0.079 0.000 0.843 141 G HN 0.356 nan 8.290 nan 0.000 0.548 142 S N -1.087 114.613 115.700 -0.000 0.000 2.402 142 S HA -0.083 4.385 4.470 -0.003 0.000 0.229 142 S C 2.046 176.655 174.600 0.015 0.000 1.021 142 S CA 2.190 60.390 58.200 -0.001 0.000 0.974 142 S CB -0.523 62.647 63.200 -0.050 0.000 0.800 142 S HN 0.471 nan 8.310 nan 0.000 0.484 143 T N 2.465 117.029 114.554 0.017 0.000 2.643 143 T HA -0.060 4.288 4.350 -0.003 0.000 0.264 143 T C 1.758 176.618 174.700 0.266 0.000 1.045 143 T CA 1.611 63.762 62.100 0.085 0.000 1.155 143 T CB -0.355 68.561 68.868 0.081 0.000 0.863 143 T HN 0.526 nan 8.240 nan 0.000 0.420 144 K N 0.722 121.272 120.400 0.249 0.000 2.044 144 K HA -0.189 4.129 4.320 -0.003 0.000 0.210 144 K C 2.251 178.888 176.600 0.061 0.000 1.049 144 K CA 1.445 57.886 56.287 0.257 0.000 0.927 144 K CB -0.018 32.575 32.500 0.153 0.000 0.713 144 K HN 0.133 nan 8.250 nan 0.000 0.443 145 E N 0.016 120.216 120.200 0.000 0.000 2.204 145 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 145 E C 1.679 178.211 176.600 -0.114 0.000 0.990 145 E CA 0.782 57.122 56.400 -0.100 0.000 0.821 145 E CB -0.288 29.384 29.700 -0.045 0.000 0.750 145 E HN 0.398 nan 8.360 nan 0.000 0.477 146 F N 0.335 120.170 119.950 -0.192 0.000 2.134 146 F HA -0.205 4.320 4.527 -0.004 0.000 0.299 146 F C 1.897 177.489 175.800 -0.348 0.000 1.097 146 F CA 1.255 59.075 58.000 -0.300 0.000 1.264 146 F CB -0.280 38.469 39.000 -0.418 0.000 1.001 146 F HN -0.106 nan 8.300 nan 0.000 0.479 147 F N 0.635 120.477 119.950 -0.180 0.000 2.128 147 F HA -0.028 4.498 4.527 -0.001 0.000 0.295 147 F C 2.739 178.128 175.800 -0.685 0.000 1.100 147 F CA 1.696 59.541 58.000 -0.258 0.000 1.260 147 F CB -0.917 38.171 39.000 0.148 0.000 1.009 147 F HN -0.152 nan 8.300 nan 0.000 0.476 148 R N 0.759 120.645 120.500 -1.023 0.000 2.159 148 R HA -0.133 4.205 4.340 -0.003 0.000 0.237 148 R C 1.716 177.592 176.300 -0.707 0.000 1.131 148 R CA 1.399 56.530 56.100 -1.615 0.000 0.982 148 R CB -0.131 29.397 30.300 -1.286 0.000 0.868 148 R HN 0.233 nan 8.270 nan 0.000 0.453 149 R N -0.367 119.852 120.500 -0.468 0.000 2.334 149 R HA 0.128 4.466 4.340 -0.003 0.000 0.216 149 R C 0.330 176.466 176.300 -0.273 0.000 0.905 149 R CA -0.087 55.837 56.100 -0.293 0.000 1.064 149 R CB 0.606 30.776 30.300 -0.217 0.000 1.046 149 R HN -0.048 nan 8.270 nan 0.000 0.508 150 S N 0.866 116.361 115.700 -0.343 0.000 2.523 150 S HA 0.106 4.574 4.470 -0.003 0.000 0.275 150 S C 0.947 175.485 174.600 -0.104 0.000 1.281 150 S CA -0.505 57.513 58.200 -0.302 0.000 1.050 150 S CB 0.675 63.609 63.200 -0.443 0.000 0.937 150 S HN 0.054 nan 8.310 nan 0.000 0.492 151 K N 3.935 124.290 120.400 -0.075 0.000 2.211 151 K HA 0.185 4.503 4.320 -0.003 0.000 0.201 151 K C 0.734 177.328 176.600 -0.010 0.000 1.052 151 K CA 0.336 56.609 56.287 -0.024 0.000 0.973 151 K CB -0.525 31.960 32.500 -0.025 0.000 0.766 151 K HN 0.654 nan 8.250 nan 0.000 0.466 152 I N 1.704 122.263 120.570 -0.018 0.000 3.110 152 I HA -0.241 3.927 4.170 -0.003 0.000 0.305 152 I C 1.850 177.924 176.117 -0.071 0.000 1.232 152 I CA -0.026 61.241 61.300 -0.055 0.000 1.431 152 I CB 0.258 38.219 38.000 -0.065 0.000 1.320 152 I HN 0.086 nan 8.210 nan 0.000 0.583 153 A N 5.884 128.630 122.820 -0.124 0.000 1.848 153 A HA -0.134 4.184 4.320 -0.003 0.000 0.211 153 A C 2.109 179.633 177.584 -0.101 0.000 1.225 153 A CA 1.771 53.753 52.037 -0.092 0.000 0.637 153 A CB -1.118 17.823 19.000 -0.099 0.000 0.867 153 A HN 0.633 nan 8.150 nan 0.000 0.463 154 V N -0.628 119.150 119.914 -0.227 0.000 2.357 154 V HA -0.335 3.783 4.120 -0.003 0.000 0.257 154 V C 2.407 178.573 176.094 0.121 0.000 1.082 154 V CA 2.577 64.797 62.300 -0.133 0.000 1.078 154 V CB -1.163 30.504 31.823 -0.261 0.000 0.663 154 V HN 0.553 nan 8.190 nan 0.000 0.455 155 F N -0.287 119.779 119.950 0.193 0.000 2.234 155 F HA -0.012 4.513 4.527 -0.004 0.000 0.296 155 F C 2.366 178.373 175.800 0.345 0.000 1.089 155 F CA 0.880 59.077 58.000 0.327 0.000 1.343 155 F CB -1.089 37.984 39.000 0.122 0.000 1.040 155 F HN 0.218 nan 8.300 nan 0.000 0.498 156 D N 0.936 121.549 120.400 0.355 0.000 2.144 156 D HA -0.208 4.430 4.640 -0.003 0.000 0.199 156 D C 2.131 178.628 176.300 0.329 0.000 0.984 156 D CA 1.100 55.284 54.000 0.307 0.000 0.834 156 D CB 0.048 40.948 40.800 0.167 0.000 0.955 156 D HN 0.329 nan 8.370 nan 0.000 0.465 157 K N -0.259 120.297 120.400 0.260 0.000 2.167 157 K HA -0.038 4.281 4.320 -0.003 0.000 0.203 157 K C 2.350 179.121 176.600 0.286 0.000 1.052 157 K CA 0.426 56.843 56.287 0.216 0.000 0.956 157 K CB 0.021 32.605 32.500 0.140 0.000 0.735 157 K HN 0.087 nan 8.250 nan 0.000 0.451 158 M N -0.179 119.654 119.600 0.389 0.000 2.175 158 M HA -0.152 4.327 4.480 -0.003 0.000 0.264 158 M C 2.031 178.597 176.300 0.444 0.000 1.063 158 M CA 1.435 57.018 55.300 0.472 0.000 1.119 158 M CB -0.358 32.546 32.600 0.508 0.000 1.377 158 M HN 0.412 nan 8.290 nan 0.000 0.415 159 W N 1.185 122.647 121.300 0.270 0.000 2.378 159 W HA -0.189 4.470 4.660 -0.002 0.000 0.313 159 W C 1.771 178.375 176.519 0.141 0.000 1.197 159 W CA 1.743 59.210 57.345 0.203 0.000 1.304 159 W CB -0.462 29.147 29.460 0.248 0.000 1.148 159 W HN 0.134 nan 8.180 nan 0.000 0.494 160 T N 0.942 115.519 114.554 0.038 0.000 2.624 160 T HA -0.390 3.958 4.350 -0.003 0.000 0.266 160 T C 1.338 175.942 174.700 -0.160 0.000 1.050 160 T CA 2.651 64.687 62.100 -0.106 0.000 1.163 160 T CB -1.236 67.663 68.868 0.052 0.000 0.861 160 T HN 0.423 nan 8.240 nan 0.000 0.443 161 Y N 1.419 121.641 120.300 -0.130 0.000 2.097 161 Y HA -0.148 4.400 4.550 -0.004 0.000 0.282 161 Y C 2.378 178.095 175.900 -0.304 0.000 1.152 161 Y CA 1.494 59.485 58.100 -0.182 0.000 1.136 161 Y CB -0.547 37.832 38.460 -0.134 0.000 0.975 161 Y HN 0.168 nan 8.280 nan 0.000 0.498 162 M N 0.565 119.710 119.600 -0.759 0.000 2.175 162 M HA -0.157 4.321 4.480 -0.003 0.000 0.264 162 M C 2.263 178.159 176.300 -0.674 0.000 1.063 162 M CA 2.117 56.848 55.300 -0.950 0.000 1.119 162 M CB -0.350 31.956 32.600 -0.490 0.000 1.377 162 M HN 0.367 nan 8.290 nan 0.000 0.415 163 R N -0.701 119.375 120.500 -0.707 0.000 2.148 163 R HA 0.002 4.340 4.340 -0.003 0.000 0.227 163 R C 1.393 177.488 176.300 -0.340 0.000 1.103 163 R CA 1.579 57.327 56.100 -0.587 0.000 0.983 163 R CB -0.500 29.123 30.300 -1.129 0.000 0.874 163 R HN 0.088 nan 8.270 nan 0.000 0.451 164 S N 0.010 115.477 115.700 -0.388 0.000 2.540 164 S HA 0.355 4.823 4.470 -0.003 0.000 0.218 164 S C 0.361 174.801 174.600 -0.268 0.000 0.977 164 S CA -0.130 57.915 58.200 -0.259 0.000 0.918 164 S CB 0.846 63.926 63.200 -0.199 0.000 0.806 164 S HN 0.518 nan 8.310 nan 0.000 0.496 165 A N 1.908 124.468 122.820 -0.433 0.000 2.407 165 A HA 0.506 4.824 4.320 -0.003 0.000 0.248 165 A C 0.074 177.515 177.584 -0.237 0.000 1.082 165 A CA 0.020 51.800 52.037 -0.429 0.000 0.785 165 A CB 0.329 18.832 19.000 -0.828 0.000 1.020 165 A HN 0.413 nan 8.150 nan 0.000 0.489 166 E N 1.367 121.480 120.200 -0.145 0.000 2.308 166 E HA 0.460 4.808 4.350 -0.003 0.000 0.275 166 E C -2.561 174.007 176.600 -0.054 0.000 0.890 166 E CA -1.568 54.781 56.400 -0.085 0.000 0.754 166 E CB 1.228 30.893 29.700 -0.059 0.000 1.207 166 E HN 0.643 nan 8.360 nan 0.000 0.426 167 P HA 0.057 nan 4.420 nan 0.000 0.272 167 P C -0.344 176.919 177.300 -0.062 0.000 1.230 167 P CA -0.574 62.502 63.100 -0.041 0.000 0.788 167 P CB 0.628 32.311 31.700 -0.028 0.000 0.949 168 S N 0.116 115.793 115.700 -0.039 0.000 2.643 168 S HA -0.031 4.437 4.470 -0.003 0.000 0.310 168 S C 1.108 175.647 174.600 -0.101 0.000 1.253 168 S CA -0.056 58.120 58.200 -0.040 0.000 1.047 168 S CB -0.119 63.143 63.200 0.104 0.000 0.767 168 S HN 0.363 nan 8.310 nan 0.000 0.498 169 V N 3.592 123.320 119.914 -0.309 0.000 3.649 169 V HA 0.390 4.508 4.120 -0.003 0.000 0.275 169 V C 0.236 176.188 176.094 -0.237 0.000 1.281 169 V CA -0.121 62.035 62.300 -0.240 0.000 1.143 169 V CB -1.257 30.337 31.823 -0.382 0.000 0.892 169 V HN 0.610 nan 8.190 nan 0.000 0.441 170 F N 1.533 121.546 119.950 0.104 0.000 2.371 170 F HA 0.695 5.220 4.527 -0.004 0.000 0.329 170 F C 0.374 176.239 175.800 0.108 0.000 1.107 170 F CA -0.577 57.512 58.000 0.148 0.000 1.137 170 F CB 1.340 40.418 39.000 0.131 0.000 1.214 170 F HN 0.046 nan 8.300 nan 0.000 0.536 171 V N 0.168 120.280 119.914 0.330 0.000 3.126 171 V HA 0.642 4.760 4.120 -0.003 0.000 0.314 171 V C 0.394 176.600 176.094 0.187 0.000 1.138 171 V CA -1.061 61.340 62.300 0.169 0.000 1.034 171 V CB 1.964 33.803 31.823 0.027 0.000 1.075 171 V HN 0.735 nan 8.190 nan 0.000 0.442 172 R N 1.124 121.695 120.500 0.118 0.000 2.127 172 R HA 0.253 4.591 4.340 -0.003 0.000 0.217 172 R C 0.836 177.214 176.300 0.130 0.000 1.074 172 R CA 1.620 57.786 56.100 0.111 0.000 0.991 172 R CB -0.187 30.154 30.300 0.068 0.000 0.895 172 R HN 1.155 nan 8.270 nan 0.000 0.450 173 T N -5.597 109.036 114.554 0.130 0.000 2.816 173 T HA 0.261 4.609 4.350 -0.003 0.000 0.299 173 T C 0.567 175.380 174.700 0.188 0.000 1.230 173 T CA -0.438 61.753 62.100 0.152 0.000 1.007 173 T CB 1.455 70.381 68.868 0.096 0.000 1.289 173 T HN -0.069 nan 8.240 nan 0.000 0.508 174 T N 1.168 115.868 114.554 0.242 0.000 2.708 174 T HA 0.005 4.353 4.350 -0.003 0.000 0.266 174 T C 2.420 177.238 174.700 0.197 0.000 1.037 174 T CA 1.701 63.991 62.100 0.316 0.000 1.146 174 T CB -0.892 68.165 68.868 0.315 0.000 0.865 174 T HN 0.872 nan 8.240 nan 0.000 0.435 175 A N 1.353 124.254 122.820 0.135 0.000 1.948 175 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 175 A C 2.202 179.794 177.584 0.013 0.000 1.177 175 A CA 2.057 54.142 52.037 0.080 0.000 0.636 175 A CB -0.635 18.405 19.000 0.067 0.000 0.815 175 A HN 0.629 nan 8.150 nan 0.000 0.449 176 E N -0.736 119.458 120.200 -0.009 0.000 2.072 176 E HA -0.101 4.248 4.350 -0.003 0.000 0.191 176 E C 2.110 178.585 176.600 -0.209 0.000 0.985 176 E CA 0.904 57.257 56.400 -0.079 0.000 0.801 176 E CB -0.394 29.276 29.700 -0.051 0.000 0.750 176 E HN 0.533 nan 8.360 nan 0.000 0.452 177 G N 0.444 109.045 108.800 -0.332 0.000 2.418 177 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.217 177 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.217 177 G C 1.620 176.235 174.900 -0.475 0.000 1.158 177 G CA 0.978 45.544 45.100 -0.890 0.000 0.771 177 G HN 0.225 nan 8.290 nan 0.000 0.545 178 V N 1.355 121.187 119.914 -0.135 0.000 2.379 178 V HA -0.023 4.096 4.120 -0.003 0.000 0.245 178 V C 3.276 179.364 176.094 -0.010 0.000 1.044 178 V CA 1.769 64.090 62.300 0.035 0.000 1.036 178 V CB -0.697 31.196 31.823 0.116 0.000 0.664 178 V HN 0.455 nan 8.190 nan 0.000 0.453 179 A N 0.125 122.916 122.820 -0.047 0.000 1.972 179 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 179 A C 2.393 179.923 177.584 -0.091 0.000 1.169 179 A CA 2.015 54.022 52.037 -0.049 0.000 0.635 179 A CB -0.535 18.436 19.000 -0.047 0.000 0.810 179 A HN 0.487 nan 8.150 nan 0.000 0.446 180 R N -0.446 119.945 120.500 -0.181 0.000 2.075 180 R HA -0.075 4.264 4.340 -0.003 0.000 0.232 180 R C 1.928 178.136 176.300 -0.152 0.000 1.126 180 R CA 1.591 57.526 56.100 -0.276 0.000 0.963 180 R CB -0.402 29.537 30.300 -0.602 0.000 0.858 180 R HN 0.289 nan 8.270 nan 0.000 0.435 181 V N 1.140 121.037 119.914 -0.028 0.000 2.287 181 V HA -0.296 3.823 4.120 -0.003 0.000 0.248 181 V C 2.411 178.551 176.094 0.078 0.000 1.053 181 V CA 2.180 64.561 62.300 0.135 0.000 1.027 181 V CB -0.527 31.411 31.823 0.191 0.000 0.646 181 V HN 0.400 nan 8.190 nan 0.000 0.447 182 R N -0.096 120.428 120.500 0.040 0.000 2.081 182 R HA -0.148 4.190 4.340 -0.003 0.000 0.235 182 R C 2.266 178.577 176.300 0.019 0.000 1.131 182 R CA 1.288 57.407 56.100 0.032 0.000 0.960 182 R CB -0.272 30.041 30.300 0.023 0.000 0.856 182 R HN 0.326 nan 8.270 nan 0.000 0.436 183 K N -0.119 120.279 120.400 -0.003 0.000 2.365 183 K HA 0.102 4.420 4.320 -0.003 0.000 0.197 183 K C 1.463 178.063 176.600 -0.000 0.000 1.042 183 K CA 0.717 56.999 56.287 -0.009 0.000 0.987 183 K CB 0.319 32.800 32.500 -0.032 0.000 0.779 183 K HN -0.067 nan 8.250 nan 0.000 0.484 184 S N 0.747 116.456 115.700 0.014 0.000 2.631 184 S HA 0.058 4.527 4.470 -0.003 0.000 0.217 184 S C -0.228 174.405 174.600 0.054 0.000 0.958 184 S CA -0.086 58.136 58.200 0.037 0.000 0.920 184 S CB -0.228 63.016 63.200 0.073 0.000 0.776 184 S HN 0.246 nan 8.310 nan 0.000 0.517 185 K N 0.576 121.004 120.400 0.046 0.000 3.071 185 K HA -0.223 4.095 4.320 -0.003 0.000 0.262 185 K C 0.797 177.430 176.600 0.055 0.000 0.977 185 K CA 0.321 56.635 56.287 0.043 0.000 0.721 185 K CB -2.229 30.290 32.500 0.032 0.000 1.293 185 K HN 0.536 nan 8.250 nan 0.000 0.475 186 G N -0.312 108.533 108.800 0.075 0.000 2.159 186 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.256 186 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.256 186 G C 0.542 175.496 174.900 0.090 0.000 0.977 186 G CA 0.478 45.626 45.100 0.080 0.000 0.652 186 G HN 0.250 nan 8.290 nan 0.000 0.531 187 K N -0.785 119.679 120.400 0.107 0.000 2.417 187 K HA 0.275 4.594 4.320 -0.003 0.000 0.196 187 K C -0.151 176.566 176.600 0.194 0.000 1.023 187 K CA -0.084 56.271 56.287 0.115 0.000 1.122 187 K CB 0.387 32.940 32.500 0.088 0.000 0.850 187 K HN 0.636 nan 8.250 nan 0.000 0.521 188 Y N -0.018 120.321 120.300 0.064 0.000 2.401 188 Y HA 0.432 4.981 4.550 -0.002 0.000 0.330 188 Y C -1.455 174.516 175.900 0.119 0.000 1.071 188 Y CA -0.942 57.212 58.100 0.090 0.000 1.049 188 Y CB 1.374 39.864 38.460 0.052 0.000 1.239 188 Y HN -0.019 nan 8.280 nan 0.000 0.437 189 A N 4.739 127.462 122.820 -0.161 0.000 2.306 189 A HA 0.656 4.974 4.320 -0.003 0.000 0.330 189 A C -2.345 175.143 177.584 -0.161 0.000 1.146 189 A CA -0.497 51.508 52.037 -0.053 0.000 0.827 189 A CB 0.862 19.840 19.000 -0.037 0.000 1.178 189 A HN 0.687 nan 8.150 nan 0.000 0.490 190 Y N 1.502 121.787 120.300 -0.026 0.000 2.331 190 Y HA 0.573 5.122 4.550 -0.002 0.000 0.334 190 Y C -1.153 174.800 175.900 0.088 0.000 0.960 190 Y CA -1.429 56.726 58.100 0.092 0.000 1.130 190 Y CB 1.296 39.922 38.460 0.276 0.000 1.164 190 Y HN 0.549 nan 8.280 nan 0.000 0.458 191 L N 8.048 129.221 121.223 -0.082 0.000 2.265 191 L HA 0.634 4.972 4.340 -0.003 0.000 0.288 191 L C -0.618 176.037 176.870 -0.358 0.000 1.058 191 L CA -0.457 54.309 54.840 -0.124 0.000 0.809 191 L CB 0.748 42.855 42.059 0.080 0.000 1.179 191 L HN 0.690 nan 8.230 nan 0.000 0.429 192 L N -0.012 121.040 121.223 -0.285 0.000 2.775 192 L HA 0.555 4.893 4.340 -0.003 0.000 0.263 192 L C -1.038 175.752 176.870 -0.134 0.000 1.017 192 L CA -1.088 53.583 54.840 -0.282 0.000 0.891 192 L CB 1.812 43.597 42.059 -0.456 0.000 1.482 192 L HN 0.369 nan 8.230 nan 0.000 0.410 193 E N 0.843 120.992 120.200 -0.086 0.000 2.414 193 E HA 0.058 4.407 4.350 -0.003 0.000 0.263 193 E C 0.925 177.523 176.600 -0.004 0.000 1.000 193 E CA 0.514 56.875 56.400 -0.065 0.000 0.914 193 E CB 1.172 30.855 29.700 -0.028 0.000 0.948 193 E HN 0.757 nan 8.360 nan 0.000 0.444 194 S N 1.811 117.484 115.700 -0.046 0.000 2.402 194 S HA -0.267 4.201 4.470 -0.003 0.000 0.233 194 S C 1.876 176.528 174.600 0.088 0.000 1.030 194 S CA 1.863 60.062 58.200 -0.000 0.000 1.003 194 S CB -0.769 62.398 63.200 -0.055 0.000 0.813 194 S HN 0.713 nan 8.310 nan 0.000 0.477 195 T N 1.237 115.859 114.554 0.112 0.000 2.737 195 T HA 0.016 4.364 4.350 -0.003 0.000 0.265 195 T C 1.895 176.909 174.700 0.524 0.000 1.038 195 T CA 1.449 63.705 62.100 0.261 0.000 1.144 195 T CB -0.678 68.387 68.868 0.328 0.000 0.866 195 T HN 0.454 nan 8.240 nan 0.000 0.434 196 M N 1.226 121.080 119.600 0.423 0.000 2.319 196 M HA 0.077 4.556 4.480 -0.003 0.000 0.265 196 M C 2.365 178.862 176.300 0.329 0.000 1.068 196 M CA 0.925 56.465 55.300 0.399 0.000 1.118 196 M CB -0.568 32.230 32.600 0.330 0.000 1.395 196 M HN 0.177 nan 8.290 nan 0.000 0.435 197 N N 1.050 119.900 118.700 0.249 0.000 2.135 197 N HA -0.122 4.617 4.740 -0.003 0.000 0.186 197 N C 1.422 177.065 175.510 0.221 0.000 1.027 197 N CA 1.450 54.615 53.050 0.192 0.000 0.849 197 N CB -0.013 38.546 38.487 0.120 0.000 1.002 197 N HN 0.374 nan 8.380 nan 0.000 0.425 198 E N -0.887 119.477 120.200 0.274 0.000 2.085 198 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 198 E C 1.720 178.550 176.600 0.383 0.000 0.994 198 E CA 1.171 57.773 56.400 0.337 0.000 0.801 198 E CB -0.297 29.627 29.700 0.372 0.000 0.743 198 E HN 0.448 nan 8.360 nan 0.000 0.453 199 Y N 1.452 121.930 120.300 0.297 0.000 2.128 199 Y HA -0.251 4.297 4.550 -0.003 0.000 0.284 199 Y C 1.977 177.871 175.900 -0.012 0.000 1.154 199 Y CA 1.428 59.487 58.100 -0.069 0.000 1.149 199 Y CB -0.110 38.100 38.460 -0.416 0.000 0.976 199 Y HN -0.021 nan 8.280 nan 0.000 0.505 200 I N 0.745 121.319 120.570 0.006 0.000 2.286 200 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 200 I C 2.370 178.440 176.117 -0.079 0.000 1.115 200 I CA 1.743 62.994 61.300 -0.080 0.000 1.392 200 I CB -1.403 36.659 38.000 0.103 0.000 1.065 200 I HN 0.409 nan 8.210 nan 0.000 0.418 201 E N 0.580 120.791 120.200 0.018 0.000 2.331 201 E HA -0.224 4.124 4.350 -0.003 0.000 0.199 201 E C 1.439 178.045 176.600 0.011 0.000 1.008 201 E CA 0.865 57.290 56.400 0.042 0.000 0.843 201 E CB 0.253 30.013 29.700 0.101 0.000 0.761 201 E HN 0.450 nan 8.360 nan 0.000 0.507 202 Q N 0.107 119.874 119.800 -0.055 0.000 2.247 202 Q HA 0.103 4.441 4.340 -0.003 0.000 0.204 202 Q C -0.263 175.651 176.000 -0.144 0.000 0.872 202 Q CA 0.185 55.956 55.803 -0.054 0.000 0.951 202 Q CB 0.720 29.454 28.738 -0.007 0.000 1.099 202 Q HN 0.041 nan 8.270 nan 0.000 0.501 203 R N 0.770 121.153 120.500 -0.196 0.000 2.664 203 R HA 0.417 4.756 4.340 -0.003 0.000 0.286 203 R C 0.188 176.438 176.300 -0.082 0.000 0.967 203 R CA -0.637 55.353 56.100 -0.183 0.000 0.933 203 R CB 1.217 31.349 30.300 -0.279 0.000 1.146 203 R HN -0.071 nan 8.270 nan 0.000 0.468 204 K N 2.052 122.421 120.400 -0.051 0.000 2.380 204 K HA 0.062 4.380 4.320 -0.003 0.000 0.267 204 K C -1.430 175.160 176.600 -0.016 0.000 0.990 204 K CA -1.065 55.209 56.287 -0.022 0.000 0.946 204 K CB 0.303 32.796 32.500 -0.011 0.000 0.937 204 K HN 0.254 nan 8.250 nan 0.000 0.491 205 P HA 0.099 nan 4.420 nan 0.000 0.256 205 P C -0.703 176.600 177.300 0.006 0.000 1.335 205 P CA 0.010 63.112 63.100 0.003 0.000 0.808 205 P CB -0.224 31.481 31.700 0.009 0.000 1.305 206 c N 0.263 118.863 118.600 0.000 0.000 4.365 206 c HA -0.121 4.447 4.570 -0.003 0.000 0.299 206 c C 1.272 175.374 174.090 0.019 0.000 1.409 206 c CA 0.979 57.312 56.329 0.007 0.000 2.007 206 c CB -2.790 39.725 42.510 0.009 0.000 1.264 206 c HN 0.520 nan 8.230 nan 0.000 0.777 207 D N -0.234 120.180 120.400 0.023 0.000 2.398 207 D HA 0.134 4.772 4.640 -0.003 0.000 0.210 207 D C 0.644 176.970 176.300 0.044 0.000 1.094 207 D CA 0.927 54.946 54.000 0.031 0.000 0.839 207 D CB 0.010 40.827 40.800 0.029 0.000 0.963 207 D HN 0.699 nan 8.370 nan 0.000 0.506 208 T N -1.717 112.867 114.554 0.050 0.000 2.940 208 T HA 0.726 5.075 4.350 -0.003 0.000 0.288 208 T C 0.064 174.803 174.700 0.065 0.000 1.045 208 T CA -0.947 61.194 62.100 0.068 0.000 1.018 208 T CB 2.254 71.176 68.868 0.090 0.000 1.151 208 T HN 0.256 nan 8.240 nan 0.000 0.529 209 M N -0.307 119.337 119.600 0.074 0.000 2.562 209 M HA 0.547 5.025 4.480 -0.003 0.000 0.281 209 M C -1.590 174.753 176.300 0.071 0.000 1.195 209 M CA -1.071 54.271 55.300 0.069 0.000 0.888 209 M CB 2.219 34.851 32.600 0.054 0.000 1.731 209 M HN 0.737 nan 8.290 nan 0.000 0.493 210 K N 2.586 123.028 120.400 0.070 0.000 2.258 210 K HA 0.618 4.936 4.320 -0.003 0.000 0.284 210 K C -1.028 175.597 176.600 0.041 0.000 1.051 210 K CA -0.611 55.711 56.287 0.058 0.000 0.923 210 K CB 1.104 33.642 32.500 0.064 0.000 1.046 210 K HN 0.703 nan 8.250 nan 0.000 0.474 211 V N 0.831 120.763 119.914 0.030 0.000 2.815 211 V HA 0.900 5.019 4.120 -0.003 0.000 0.314 211 V C 0.219 176.320 176.094 0.012 0.000 1.064 211 V CA 0.193 62.505 62.300 0.020 0.000 0.952 211 V CB 0.746 32.578 31.823 0.016 0.000 1.020 211 V HN 1.121 nan 8.190 nan 0.000 0.439 212 G N 1.790 110.596 108.800 0.009 0.000 2.829 212 G HA2 0.338 4.297 3.960 -0.003 0.000 0.628 212 G HA3 0.338 4.297 3.960 -0.003 0.000 0.628 212 G C 0.170 175.072 174.900 0.003 0.000 1.412 212 G CA -0.119 44.986 45.100 0.008 0.000 0.864 212 G HN 2.073 nan 8.290 nan 0.000 0.544 213 G N -0.395 108.406 108.800 0.003 0.000 2.547 213 G HA2 0.534 4.492 3.960 -0.003 0.000 0.291 213 G HA3 0.534 4.492 3.960 -0.003 0.000 0.291 213 G C 0.180 175.070 174.900 -0.018 0.000 1.211 213 G CA -0.175 44.920 45.100 -0.008 0.000 0.950 213 G HN 0.840 nan 8.290 nan 0.000 0.504 214 N N -0.914 117.759 118.700 -0.045 0.000 2.482 214 N HA 0.099 4.838 4.740 -0.003 0.000 0.260 214 N C 1.025 176.484 175.510 -0.083 0.000 1.236 214 N CA -0.555 52.443 53.050 -0.087 0.000 0.938 214 N CB 1.472 39.884 38.487 -0.125 0.000 1.128 214 N HN 0.139 nan 8.380 nan 0.000 0.448 215 L N 0.265 121.390 121.223 -0.164 0.000 2.418 215 L HA 0.095 4.433 4.340 -0.003 0.000 0.218 215 L C 0.631 177.355 176.870 -0.242 0.000 1.125 215 L CA 0.984 55.722 54.840 -0.170 0.000 0.835 215 L CB -0.587 41.215 42.059 -0.428 0.000 0.953 215 L HN 0.685 nan 8.230 nan 0.000 0.454 216 D N -3.836 116.368 120.400 -0.328 0.000 2.851 216 D HA 0.289 4.927 4.640 -0.003 0.000 0.339 216 D C -0.913 175.230 176.300 -0.262 0.000 1.347 216 D CA -0.621 53.191 54.000 -0.313 0.000 0.888 216 D CB 1.303 41.752 40.800 -0.586 0.000 1.431 216 D HN -0.296 nan 8.370 nan 0.000 0.509 217 S N -0.907 114.655 115.700 -0.229 0.000 2.720 217 S HA 0.603 5.072 4.470 -0.003 0.000 0.278 217 S C -1.110 173.356 174.600 -0.223 0.000 1.172 217 S CA -0.701 57.373 58.200 -0.210 0.000 1.019 217 S CB 0.220 63.331 63.200 -0.148 0.000 1.049 217 S HN 0.647 nan 8.310 nan 0.000 0.483 218 K N 2.324 122.559 120.400 -0.276 0.000 2.234 218 K HA 0.880 5.198 4.320 -0.003 0.000 0.263 218 K C -0.189 176.195 176.600 -0.359 0.000 1.006 218 K CA -1.294 54.819 56.287 -0.290 0.000 0.854 218 K CB 0.773 33.093 32.500 -0.299 0.000 1.497 218 K HN 0.559 nan 8.250 nan 0.000 0.417 219 G N -0.224 108.344 108.800 -0.386 0.000 2.672 219 G HA2 0.566 4.525 3.960 -0.003 0.000 0.292 219 G HA3 0.566 4.525 3.960 -0.003 0.000 0.292 219 G C -1.925 172.688 174.900 -0.478 0.000 1.375 219 G CA -0.591 44.231 45.100 -0.463 0.000 0.890 219 G HN 0.300 nan 8.290 nan 0.000 0.476 220 Y N -0.229 119.760 120.300 -0.519 0.000 2.323 220 Y HA 0.671 5.220 4.550 -0.002 0.000 0.331 220 Y C 0.887 176.481 175.900 -0.511 0.000 1.092 220 Y CA -0.894 56.865 58.100 -0.569 0.000 1.150 220 Y CB 2.059 40.034 38.460 -0.808 0.000 1.200 220 Y HN 0.696 nan 8.280 nan 0.000 0.472 221 G N 2.606 111.475 108.800 0.115 0.000 2.533 221 G HA2 0.588 4.546 3.960 -0.003 0.000 0.304 221 G HA3 0.588 4.546 3.960 -0.003 0.000 0.304 221 G C -1.284 174.010 174.900 0.657 0.000 1.263 221 G CA -0.878 44.467 45.100 0.409 0.000 0.964 221 G HN 0.387 nan 8.290 nan 0.000 0.479 222 I N 1.319 122.197 120.570 0.514 0.000 2.471 222 I HA 0.405 4.573 4.170 -0.003 0.000 0.286 222 I C 0.796 177.020 176.117 0.178 0.000 1.079 222 I CA -0.586 60.876 61.300 0.270 0.000 1.398 222 I CB 0.621 38.698 38.000 0.127 0.000 1.403 222 I HN 0.492 nan 8.210 nan 0.000 0.530 223 A N 5.861 128.693 122.820 0.019 0.000 2.324 223 A HA 0.844 5.162 4.320 -0.003 0.000 0.330 223 A C 0.141 177.592 177.584 -0.222 0.000 1.165 223 A CA -0.372 51.502 52.037 -0.272 0.000 0.813 223 A CB 1.106 19.796 19.000 -0.518 0.000 1.197 223 A HN 0.789 nan 8.150 nan 0.000 0.484 224 T N -0.430 113.967 114.554 -0.261 0.000 2.901 224 T HA 0.747 5.096 4.350 -0.003 0.000 0.293 224 T C -3.182 171.376 174.700 -0.236 0.000 1.084 224 T CA -2.213 59.765 62.100 -0.204 0.000 1.008 224 T CB 1.416 70.199 68.868 -0.142 0.000 1.170 224 T HN 0.295 nan 8.240 nan 0.000 0.509 225 P HA 0.252 nan 4.420 nan 0.000 0.265 225 P C -0.409 176.791 177.300 -0.167 0.000 1.193 225 P CA -0.392 62.592 63.100 -0.193 0.000 0.765 225 P CB 0.291 31.900 31.700 -0.152 0.000 0.823 226 K N 2.872 123.168 120.400 -0.174 0.000 2.504 226 K HA 0.165 4.483 4.320 -0.003 0.000 0.278 226 K C 1.406 177.948 176.600 -0.096 0.000 1.025 226 K CA 1.725 57.932 56.287 -0.133 0.000 1.093 226 K CB -1.155 31.271 32.500 -0.123 0.000 0.873 226 K HN 0.734 nan 8.250 nan 0.000 0.483 227 G N 2.379 111.133 108.800 -0.078 0.000 2.155 227 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.257 227 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.257 227 G C 0.158 175.023 174.900 -0.058 0.000 0.983 227 G CA 0.598 45.664 45.100 -0.057 0.000 0.676 227 G HN 0.827 nan 8.290 nan 0.000 0.528 228 S N -0.025 115.631 115.700 -0.074 0.000 2.572 228 S HA 0.482 4.950 4.470 -0.003 0.000 0.279 228 S C 2.005 176.570 174.600 -0.059 0.000 1.341 228 S CA 0.858 59.013 58.200 -0.074 0.000 1.043 228 S CB 0.925 64.067 63.200 -0.097 0.000 0.887 228 S HN 1.408 nan 8.310 nan 0.000 0.516 229 S N 5.036 120.704 115.700 -0.053 0.000 2.402 229 S HA -0.064 4.404 4.470 -0.003 0.000 0.229 229 S C 1.911 176.489 174.600 -0.036 0.000 1.021 229 S CA 0.677 58.854 58.200 -0.038 0.000 0.974 229 S CB -0.721 62.460 63.200 -0.033 0.000 0.800 229 S HN 0.723 nan 8.310 nan 0.000 0.484 230 L N 1.752 122.939 121.223 -0.060 0.000 2.081 230 L HA -0.106 4.232 4.340 -0.003 0.000 0.212 230 L C 2.864 179.716 176.870 -0.029 0.000 1.080 230 L CA 1.280 56.082 54.840 -0.063 0.000 0.754 230 L CB -1.386 40.589 42.059 -0.140 0.000 0.893 230 L HN 0.552 nan 8.230 nan 0.000 0.433 231 G N 0.102 108.879 108.800 -0.038 0.000 2.606 231 G HA2 -0.463 3.495 3.960 -0.003 0.000 0.221 231 G HA3 -0.463 3.495 3.960 -0.003 0.000 0.221 231 G C 1.269 176.174 174.900 0.008 0.000 1.152 231 G CA 1.581 46.670 45.100 -0.018 0.000 0.765 231 G HN 0.465 nan 8.290 nan 0.000 0.595 232 N N 0.970 119.674 118.700 0.008 0.000 2.084 232 N HA 0.044 4.782 4.740 -0.003 0.000 0.190 232 N C 2.424 177.953 175.510 0.031 0.000 1.030 232 N CA 1.974 55.035 53.050 0.018 0.000 0.849 232 N CB -0.491 38.004 38.487 0.013 0.000 1.012 232 N HN 0.288 nan 8.380 nan 0.000 0.423 233 A N 0.173 123.017 122.820 0.041 0.000 1.933 233 A HA -0.080 4.239 4.320 -0.003 0.000 0.218 233 A C 2.403 180.029 177.584 0.069 0.000 1.175 233 A CA 1.962 54.036 52.037 0.062 0.000 0.628 233 A CB -1.080 17.974 19.000 0.089 0.000 0.814 233 A HN 0.356 nan 8.150 nan 0.000 0.444 234 V N -1.300 118.657 119.914 0.072 0.000 2.548 234 V HA -0.168 3.950 4.120 -0.003 0.000 0.249 234 V C 2.014 178.139 176.094 0.052 0.000 1.055 234 V CA 2.417 64.760 62.300 0.071 0.000 1.065 234 V CB -1.309 30.561 31.823 0.078 0.000 0.681 234 V HN 0.515 nan 8.190 nan 0.000 0.462 235 N N 1.101 119.832 118.700 0.051 0.000 2.043 235 N HA -0.129 4.609 4.740 -0.003 0.000 0.193 235 N C 1.714 177.248 175.510 0.040 0.000 1.037 235 N CA 2.368 55.451 53.050 0.054 0.000 0.851 235 N CB -0.538 37.978 38.487 0.049 0.000 1.027 235 N HN 0.562 nan 8.380 nan 0.000 0.422 236 L N -0.247 120.996 121.223 0.033 0.000 2.079 236 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 236 L C 2.420 179.294 176.870 0.008 0.000 1.081 236 L CA 1.323 56.177 54.840 0.023 0.000 0.752 236 L CB -0.728 41.347 42.059 0.027 0.000 0.896 236 L HN 0.273 nan 8.230 nan 0.000 0.433 237 A N -0.260 122.563 122.820 0.004 0.000 1.877 237 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 237 A C 2.339 179.883 177.584 -0.068 0.000 1.186 237 A CA 1.706 53.716 52.037 -0.046 0.000 0.620 237 A CB -0.793 18.186 19.000 -0.035 0.000 0.822 237 A HN 0.185 nan 8.150 nan 0.000 0.443 238 V N 0.371 120.277 119.914 -0.014 0.000 2.287 238 V HA -0.285 3.833 4.120 -0.003 0.000 0.248 238 V C 2.591 178.698 176.094 0.021 0.000 1.053 238 V CA 2.036 64.347 62.300 0.019 0.000 1.027 238 V CB -0.825 31.055 31.823 0.096 0.000 0.646 238 V HN 0.571 nan 8.190 nan 0.000 0.447 239 L N -0.277 120.959 121.223 0.021 0.000 2.012 239 L HA -0.247 4.092 4.340 -0.003 0.000 0.210 239 L C 2.604 179.471 176.870 -0.005 0.000 1.073 239 L CA 2.157 57.006 54.840 0.016 0.000 0.748 239 L CB -0.707 41.362 42.059 0.017 0.000 0.891 239 L HN 0.338 nan 8.230 nan 0.000 0.431 240 K N 0.631 121.015 120.400 -0.027 0.000 2.063 240 K HA -0.184 4.135 4.320 -0.003 0.000 0.208 240 K C 2.093 178.652 176.600 -0.070 0.000 1.048 240 K CA 1.349 57.608 56.287 -0.046 0.000 0.928 240 K CB -0.042 32.420 32.500 -0.063 0.000 0.713 240 K HN 0.230 nan 8.250 nan 0.000 0.442 241 L N 0.511 121.673 121.223 -0.101 0.000 2.179 241 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 241 L C 2.243 179.097 176.870 -0.026 0.000 1.096 241 L CA 0.658 55.435 54.840 -0.104 0.000 0.779 241 L CB -0.466 41.502 42.059 -0.152 0.000 0.922 241 L HN 0.264 nan 8.230 nan 0.000 0.443 242 N N 0.682 119.386 118.700 0.006 0.000 2.084 242 N HA -0.212 4.527 4.740 -0.003 0.000 0.190 242 N C 1.735 177.255 175.510 0.017 0.000 1.030 242 N CA 1.550 54.619 53.050 0.031 0.000 0.849 242 N CB 0.065 38.579 38.487 0.045 0.000 1.012 242 N HN 0.297 nan 8.380 nan 0.000 0.423 243 E N -0.309 119.895 120.200 0.006 0.000 2.110 243 E HA -0.142 4.207 4.350 -0.003 0.000 0.193 243 E C 1.372 177.976 176.600 0.006 0.000 0.988 243 E CA 0.775 57.179 56.400 0.006 0.000 0.804 243 E CB -0.086 29.616 29.700 0.004 0.000 0.745 243 E HN 0.571 nan 8.360 nan 0.000 0.458 244 Q N -0.462 119.338 119.800 -0.000 0.000 2.444 244 Q HA 0.034 4.373 4.340 -0.003 0.000 0.206 244 Q C 1.056 177.064 176.000 0.012 0.000 0.948 244 Q CA 0.627 56.433 55.803 0.005 0.000 0.946 244 Q CB 0.814 29.553 28.738 0.001 0.000 1.027 244 Q HN 0.440 nan 8.270 nan 0.000 0.513 245 G N 1.505 110.315 108.800 0.017 0.000 2.179 245 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.260 245 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.260 245 G C 0.659 175.580 174.900 0.035 0.000 0.977 245 G CA 0.530 45.647 45.100 0.028 0.000 0.641 245 G HN 0.432 nan 8.290 nan 0.000 0.533 246 L N 0.328 121.564 121.223 0.022 0.000 2.042 246 L HA 0.125 4.463 4.340 -0.003 0.000 0.210 246 L C 2.708 179.603 176.870 0.041 0.000 1.076 246 L CA 2.577 57.427 54.840 0.017 0.000 0.749 246 L CB -0.239 41.807 42.059 -0.021 0.000 0.893 246 L HN 0.411 nan 8.230 nan 0.000 0.432 247 L N -0.922 120.343 121.223 0.069 0.000 2.109 247 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 247 L C 2.180 179.166 176.870 0.194 0.000 1.086 247 L CA 0.915 55.843 54.840 0.148 0.000 0.760 247 L CB -0.848 41.334 42.059 0.205 0.000 0.910 247 L HN 0.279 nan 8.230 nan 0.000 0.437 248 D N 0.447 120.925 120.400 0.131 0.000 2.117 248 D HA -0.137 4.501 4.640 -0.003 0.000 0.198 248 D C 2.169 178.555 176.300 0.143 0.000 0.982 248 D CA 1.027 55.101 54.000 0.124 0.000 0.828 248 D CB 0.027 40.875 40.800 0.079 0.000 0.967 248 D HN 0.235 nan 8.370 nan 0.000 0.464 249 K N 0.158 120.626 120.400 0.113 0.000 2.044 249 K HA -0.159 4.160 4.320 -0.003 0.000 0.210 249 K C 2.093 178.784 176.600 0.152 0.000 1.049 249 K CA 0.777 57.128 56.287 0.106 0.000 0.927 249 K CB -0.142 32.397 32.500 0.066 0.000 0.713 249 K HN 0.022 nan 8.250 nan 0.000 0.443 250 L N 1.410 122.740 121.223 0.178 0.000 2.083 250 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 250 L C 2.286 179.501 176.870 0.575 0.000 1.083 250 L CA 1.672 56.682 54.840 0.283 0.000 0.752 250 L CB -0.555 41.518 42.059 0.023 0.000 0.899 250 L HN 0.109 nan 8.230 nan 0.000 0.433 251 K N -0.640 120.077 120.400 0.528 0.000 2.097 251 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 251 K C 1.958 178.828 176.600 0.450 0.000 1.049 251 K CA 1.197 57.750 56.287 0.444 0.000 0.933 251 K CB 0.046 32.567 32.500 0.034 0.000 0.717 251 K HN 0.288 nan 8.250 nan 0.000 0.442 252 N N 1.195 120.104 118.700 0.349 0.000 2.142 252 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 252 N C 1.551 177.215 175.510 0.256 0.000 1.023 252 N CA 1.130 54.395 53.050 0.358 0.000 0.852 252 N CB -0.171 38.471 38.487 0.258 0.000 0.998 252 N HN 0.287 nan 8.380 nan 0.000 0.424 253 K N -0.150 120.336 120.400 0.142 0.000 2.063 253 K HA -0.152 4.167 4.320 -0.003 0.000 0.208 253 K C 1.431 177.908 176.600 -0.206 0.000 1.048 253 K CA 1.384 57.603 56.287 -0.113 0.000 0.928 253 K CB -0.168 32.163 32.500 -0.281 0.000 0.713 253 K HN 0.218 nan 8.250 nan 0.000 0.442 254 W N -1.233 120.202 121.300 0.224 0.000 2.942 254 W HA 0.119 4.777 4.660 -0.003 0.000 0.263 254 W C 1.837 178.298 176.519 -0.097 0.000 1.296 254 W CA -0.771 56.610 57.345 0.060 0.000 1.504 254 W CB 0.163 29.628 29.460 0.009 0.000 1.096 254 W HN 0.162 nan 8.180 nan 0.000 0.639 255 W N -2.162 119.141 121.300 0.004 0.000 2.728 255 W HA 0.001 4.659 4.660 -0.002 0.000 0.270 255 W C 1.235 177.529 176.519 -0.375 0.000 1.150 255 W CA 0.838 57.980 57.345 -0.337 0.000 1.518 255 W CB -0.399 28.441 29.460 -1.033 0.000 1.069 255 W HN -0.095 nan 8.180 nan 0.000 0.590 256 Y N -0.377 120.126 120.300 0.339 0.000 2.664 256 Y HA 0.075 4.623 4.550 -0.003 0.000 0.278 256 Y C 1.548 177.513 175.900 0.109 0.000 1.130 256 Y CA 0.007 58.225 58.100 0.197 0.000 1.260 256 Y CB -1.011 37.556 38.460 0.178 0.000 1.369 256 Y HN -0.306 nan 8.280 nan 0.000 0.499 257 D N 0.710 121.244 120.400 0.225 0.000 2.407 257 D HA -0.061 4.577 4.640 -0.003 0.000 0.234 257 D C 1.127 177.457 176.300 0.050 0.000 1.029 257 D CA 0.908 54.968 54.000 0.099 0.000 0.937 257 D CB -0.057 40.764 40.800 0.035 0.000 0.882 257 D HN 0.363 nan 8.370 nan 0.000 0.531 258 K N -0.418 120.029 120.400 0.079 0.000 2.440 258 K HA 0.159 4.477 4.320 -0.003 0.000 0.207 258 K C 1.116 177.744 176.600 0.047 0.000 1.112 258 K CA -0.180 56.135 56.287 0.046 0.000 1.036 258 K CB 1.291 33.826 32.500 0.060 0.000 0.935 258 K HN 0.019 nan 8.250 nan 0.000 0.564 259 G N 1.746 110.598 108.800 0.087 0.000 2.707 259 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.231 259 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.231 259 G C 0.037 174.958 174.900 0.035 0.000 1.246 259 G CA 0.220 45.367 45.100 0.077 0.000 0.852 259 G HN 0.350 nan 8.290 nan 0.000 0.584 260 E N -0.912 119.300 120.200 0.019 0.000 2.722 260 E HA 0.156 4.504 4.350 -0.003 0.000 0.179 260 E C -0.365 176.241 176.600 0.010 0.000 0.918 260 E CA -0.427 55.979 56.400 0.009 0.000 1.334 260 E CB 0.060 29.756 29.700 -0.007 0.000 1.064 260 E HN 0.407 nan 8.360 nan 0.000 0.513 261 c N 0.000 118.612 118.600 0.020 0.000 2.653 261 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 261 c CA 0.000 56.342 56.329 0.021 0.000 1.963 261 c CB 0.000 42.521 42.510 0.018 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568