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 3cfj_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.613 176.600 0.021 0.000 1.382 1 E CA 0.000 56.413 56.400 0.021 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 L N 1.616 122.854 121.223 0.025 0.000 2.462 2 L HA 0.255 4.594 4.340 -0.002 0.000 0.272 2 L C -0.941 175.936 176.870 0.011 0.000 1.166 2 L CA 0.321 55.172 54.840 0.018 0.000 0.880 2 L CB 0.929 42.999 42.059 0.019 0.000 1.142 2 L HN -0.012 nan 8.230 nan 0.000 0.473 3 V N 6.073 125.994 119.914 0.011 0.000 2.495 3 V HA 0.477 4.596 4.120 -0.002 0.000 0.298 3 V C -0.280 175.820 176.094 0.009 0.000 1.031 3 V CA -0.755 61.553 62.300 0.013 0.000 0.871 3 V CB 1.819 33.653 31.823 0.019 0.000 0.988 3 V HN 0.551 nan 8.190 nan 0.000 0.432 4 V N 3.806 123.725 119.914 0.009 0.000 2.398 4 V HA 0.536 4.655 4.120 -0.002 0.000 0.286 4 V C 0.208 176.318 176.094 0.026 0.000 1.026 4 V CA -0.187 62.114 62.300 0.002 0.000 0.868 4 V CB 1.833 33.639 31.823 -0.028 0.000 0.982 4 V HN 0.976 nan 8.190 nan 0.000 0.443 5 T N 5.499 120.071 114.554 0.029 0.000 2.829 5 T HA 0.607 4.956 4.350 -0.002 0.000 0.280 5 T C -0.597 174.137 174.700 0.057 0.000 0.999 5 T CA -0.604 61.522 62.100 0.044 0.000 0.983 5 T CB 1.682 70.575 68.868 0.041 0.000 0.968 5 T HN 0.696 nan 8.240 nan 0.000 0.446 6 Q N 1.148 120.990 119.800 0.070 0.000 2.458 6 Q HA 0.444 4.783 4.340 -0.002 0.000 0.282 6 Q C -0.901 175.147 176.000 0.080 0.000 1.106 6 Q CA -1.176 54.685 55.803 0.096 0.000 0.814 6 Q CB 1.976 30.780 28.738 0.110 0.000 1.425 6 Q HN 0.531 nan 8.270 nan 0.000 0.437 7 E N 0.237 120.490 120.200 0.088 0.000 2.413 7 E HA 0.003 4.352 4.350 -0.002 0.000 0.263 7 E C 0.224 176.859 176.600 0.058 0.000 1.015 7 E CA 0.266 56.706 56.400 0.066 0.000 0.916 7 E CB 0.570 30.308 29.700 0.063 0.000 0.947 7 E HN 0.473 nan 8.360 nan 0.000 0.440 8 S N 0.973 116.701 115.700 0.046 0.000 2.368 8 S HA 0.042 4.511 4.470 -0.002 0.000 0.224 8 S C 0.548 175.174 174.600 0.042 0.000 1.029 8 S CA 1.008 59.231 58.200 0.039 0.000 0.988 8 S CB 0.081 63.303 63.200 0.036 0.000 0.838 8 S HN 0.650 nan 8.310 nan 0.000 0.462 12 T N -0.088 114.501 114.554 0.057 0.000 2.848 12 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 12 T C -0.597 174.128 174.700 0.041 0.000 0.995 12 T CA -0.590 61.552 62.100 0.071 0.000 0.970 12 T CB 2.226 71.152 68.868 0.096 0.000 0.976 12 T HN 0.614 nan 8.240 nan 0.000 0.441 13 T N 0.932 115.504 114.554 0.031 0.000 2.883 13 T HA 0.646 4.995 4.350 -0.002 0.000 0.296 13 T C -0.623 174.075 174.700 -0.003 0.000 1.117 13 T CA -0.496 61.605 62.100 0.002 0.000 1.006 13 T CB 1.503 70.355 68.868 -0.027 0.000 1.191 13 T HN 0.491 nan 8.240 nan 0.000 0.508 14 S N 2.768 118.457 115.700 -0.018 0.000 2.654 14 S HA 0.626 5.095 4.470 -0.002 0.000 0.283 14 S C -2.555 172.017 174.600 -0.047 0.000 1.180 14 S CA -1.036 57.144 58.200 -0.032 0.000 1.021 14 S CB 1.138 64.322 63.200 -0.025 0.000 1.018 14 S HN 0.606 nan 8.310 nan 0.000 0.532 15 P HA 0.210 nan 4.420 nan 0.000 0.266 15 P C 0.884 178.151 177.300 -0.054 0.000 1.195 15 P CA 0.830 63.895 63.100 -0.057 0.000 0.768 15 P CB 0.164 31.829 31.700 -0.057 0.000 0.838 16 G N 1.269 110.032 108.800 -0.062 0.000 2.225 16 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 16 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 16 G C 0.128 174.989 174.900 -0.064 0.000 0.988 16 G CA -0.100 44.964 45.100 -0.060 0.000 0.625 16 G HN 0.555 nan 8.290 nan 0.000 0.527 17 E N 0.371 120.531 120.200 -0.066 0.000 2.312 17 E HA 0.550 4.899 4.350 -0.002 0.000 0.259 17 E C -0.099 176.448 176.600 -0.088 0.000 1.122 17 E CA -0.172 56.189 56.400 -0.065 0.000 0.922 17 E CB 0.758 30.427 29.700 -0.051 0.000 1.109 17 E HN 0.100 nan 8.360 nan 0.000 0.442 18 T N 0.998 115.502 114.554 -0.084 0.000 2.845 18 T HA 0.369 4.718 4.350 -0.002 0.000 0.288 18 T C -0.918 173.721 174.700 -0.101 0.000 0.980 18 T CA -0.447 61.591 62.100 -0.103 0.000 1.071 18 T CB 0.999 69.815 68.868 -0.087 0.000 0.941 18 T HN 0.117 nan 8.240 nan 0.000 0.487 19 V N 3.510 123.343 119.914 -0.134 0.000 2.841 19 V HA 0.682 4.801 4.120 -0.002 0.000 0.310 19 V C -0.915 175.084 176.094 -0.158 0.000 1.090 19 V CA -0.439 61.785 62.300 -0.126 0.000 0.930 19 V CB 2.607 34.358 31.823 -0.120 0.000 1.014 19 V HN 0.982 nan 8.190 nan 0.000 0.425 20 T N 7.469 121.947 114.554 -0.126 0.000 2.809 20 T HA 0.651 5.000 4.350 -0.002 0.000 0.284 20 T C -0.860 173.772 174.700 -0.114 0.000 0.992 20 T CA -0.282 61.738 62.100 -0.135 0.000 0.957 20 T CB 1.214 70.030 68.868 -0.087 0.000 0.942 20 T HN 0.395 nan 8.240 nan 0.000 0.439 21 L N 3.648 124.766 121.223 -0.174 0.000 2.309 21 L HA 0.683 5.022 4.340 -0.002 0.000 0.282 21 L C 0.925 177.811 176.870 0.027 0.000 1.036 21 L CA -0.258 54.529 54.840 -0.087 0.000 0.806 21 L CB 1.745 43.697 42.059 -0.179 0.000 1.220 21 L HN 0.848 nan 8.230 nan 0.000 0.429 22 T N -1.169 113.490 114.554 0.176 0.000 2.940 22 T HA 0.682 5.031 4.350 -0.002 0.000 0.288 22 T C -0.775 174.134 174.700 0.348 0.000 1.045 22 T CA -0.830 61.427 62.100 0.262 0.000 1.018 22 T CB 1.769 70.721 68.868 0.141 0.000 1.151 22 T HN 0.677 nan 8.240 nan 0.000 0.529 23 c N 2.852 121.621 118.600 0.281 0.000 2.599 23 c HA 0.754 5.323 4.570 -0.002 0.000 0.354 23 c C -0.414 173.726 174.090 0.084 0.000 1.092 23 c CA -0.638 55.779 56.329 0.146 0.000 1.280 23 c CB -0.134 42.389 42.510 0.022 0.000 1.829 23 c HN 1.286 nan 8.230 nan 0.000 0.454 24 R N 3.655 124.187 120.500 0.054 0.000 2.832 24 R HA 0.871 5.210 4.340 -0.002 0.000 0.271 24 R C -0.858 175.453 176.300 0.018 0.000 0.996 24 R CA -0.286 55.837 56.100 0.039 0.000 0.977 24 R CB 1.818 32.144 30.300 0.043 0.000 1.168 24 R HN 0.603 nan 8.270 nan 0.000 0.482 25 S N 0.063 115.773 115.700 0.016 0.000 2.513 25 S HA 0.177 4.646 4.470 -0.002 0.000 0.299 25 S C 0.127 174.735 174.600 0.013 0.000 1.087 25 S CA -0.696 57.509 58.200 0.008 0.000 1.012 25 S CB 1.483 64.685 63.200 0.003 0.000 1.044 25 S HN 0.702 nan 8.310 nan 0.000 0.485 26 S N 2.759 118.466 115.700 0.012 0.000 2.871 26 S HA 0.368 4.837 4.470 -0.002 0.000 0.254 26 S C -0.156 174.452 174.600 0.013 0.000 1.088 26 S CA -0.424 57.785 58.200 0.014 0.000 1.166 26 S CB -0.794 62.415 63.200 0.015 0.000 0.826 26 S HN 0.537 nan 8.310 nan 0.000 0.471 27 V N 0.833 120.756 119.914 0.015 0.000 2.711 27 V HA 0.470 4.589 4.120 -0.002 0.000 0.304 27 V C -0.194 175.902 176.094 0.002 0.000 1.097 27 V CA -0.501 61.806 62.300 0.012 0.000 0.906 27 V CB 2.023 33.862 31.823 0.027 0.000 1.015 27 V HN 0.477 nan 8.190 nan 0.000 0.427 28 T N 1.885 116.428 114.554 -0.019 0.000 2.940 28 T HA 0.266 4.615 4.350 -0.002 0.000 0.288 28 T C 1.305 175.947 174.700 -0.097 0.000 1.045 28 T CA -0.203 61.870 62.100 -0.045 0.000 1.018 28 T CB 1.865 70.703 68.868 -0.049 0.000 1.151 28 T HN 0.685 nan 8.240 nan 0.000 0.529 29 T N 1.647 116.124 114.554 -0.129 0.000 2.721 29 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 29 T C 1.990 176.375 174.700 -0.526 0.000 1.038 29 T CA 1.757 63.713 62.100 -0.239 0.000 1.145 29 T CB -0.287 68.473 68.868 -0.180 0.000 0.858 29 T HN 0.493 nan 8.240 nan 0.000 0.459 30 S N 1.266 116.731 115.700 -0.391 0.000 2.547 30 S HA -0.001 4.468 4.470 -0.002 0.000 0.235 30 S C 1.568 176.023 174.600 -0.242 0.000 0.980 30 S CA 0.501 58.450 58.200 -0.419 0.000 0.941 30 S CB -0.340 62.793 63.200 -0.111 0.000 0.763 30 S HN 0.621 nan 8.310 nan 0.000 0.532 31 N N 0.179 118.786 118.700 -0.156 0.000 2.412 31 N HA 0.112 4.851 4.740 -0.002 0.000 0.184 31 N C -0.702 174.957 175.510 0.248 0.000 1.101 31 N CA -0.112 52.989 53.050 0.086 0.000 0.881 31 N CB -0.171 38.341 38.487 0.042 0.000 0.969 31 N HN 0.269 nan 8.380 nan 0.000 0.459 32 Y N -0.196 120.184 120.300 0.133 0.000 3.054 32 Y HA -0.303 4.245 4.550 -0.002 0.000 0.210 32 Y C 0.617 176.652 175.900 0.224 0.000 1.212 32 Y CA -0.208 57.986 58.100 0.157 0.000 1.118 32 Y CB -2.511 35.995 38.460 0.077 0.000 1.292 32 Y HN 0.070 nan 8.280 nan 0.000 0.533 33 A N 0.393 123.329 122.820 0.193 0.000 2.587 33 A HA 0.360 4.679 4.320 -0.002 0.000 0.235 33 A C 0.789 178.439 177.584 0.111 0.000 1.044 33 A CA 0.976 53.059 52.037 0.076 0.000 0.754 33 A CB 0.097 19.128 19.000 0.052 0.000 0.968 33 A HN 0.420 nan 8.150 nan 0.000 0.509 34 T N 1.281 115.801 114.554 -0.056 0.000 2.908 34 T HA 0.602 4.951 4.350 -0.002 0.000 0.290 34 T C -0.876 173.725 174.700 -0.164 0.000 1.034 34 T CA -0.255 61.868 62.100 0.038 0.000 1.010 34 T CB 0.978 69.888 68.868 0.071 0.000 1.068 34 T HN 0.642 nan 8.240 nan 0.000 0.481 35 W N 0.632 122.024 121.300 0.154 0.000 2.736 35 W HA 0.693 5.352 4.660 -0.001 0.000 0.335 35 W C -1.078 175.577 176.519 0.226 0.000 1.059 35 W CA -0.738 56.731 57.345 0.207 0.000 1.226 35 W CB 1.608 31.188 29.460 0.199 0.000 1.416 35 W HN 0.405 nan 8.180 nan 0.000 0.505 36 V N 2.515 122.744 119.914 0.525 0.000 2.638 36 V HA 0.323 4.442 4.120 -0.002 0.000 0.306 36 V C -0.505 175.853 176.094 0.439 0.000 1.052 36 V CA -1.159 61.398 62.300 0.428 0.000 0.885 36 V CB 1.694 33.763 31.823 0.410 0.000 0.999 36 V HN 0.530 nan 8.190 nan 0.000 0.424 37 Q N 3.320 123.271 119.800 0.251 0.000 2.257 37 Q HA 0.440 4.779 4.340 -0.002 0.000 0.255 37 Q C -0.579 175.440 176.000 0.032 0.000 0.920 37 Q CA -0.368 55.427 55.803 -0.014 0.000 0.927 37 Q CB 1.465 30.113 28.738 -0.149 0.000 1.229 37 Q HN 0.825 nan 8.270 nan 0.000 0.433 38 E N 4.431 124.599 120.200 -0.055 0.000 2.114 38 E HA 0.257 4.606 4.350 -0.002 0.000 0.266 38 E C -1.118 175.323 176.600 -0.264 0.000 0.896 38 E CA -0.457 55.820 56.400 -0.205 0.000 0.750 38 E CB 0.920 30.624 29.700 0.007 0.000 1.121 38 E HN 0.427 nan 8.360 nan 0.000 0.413 39 K N 4.201 124.420 120.400 -0.302 0.000 2.123 39 K HA 0.414 4.733 4.320 -0.002 0.000 0.248 39 K C -2.468 173.981 176.600 -0.252 0.000 0.969 39 K CA -2.117 54.035 56.287 -0.224 0.000 0.882 39 K CB 1.255 33.658 32.500 -0.161 0.000 1.080 39 K HN 0.371 nan 8.250 nan 0.000 0.441 40 P HA -0.103 nan 4.420 nan 0.000 0.266 40 P C -0.851 176.297 177.300 -0.254 0.000 1.186 40 P CA 0.859 63.830 63.100 -0.215 0.000 0.767 40 P CB 0.273 31.884 31.700 -0.148 0.000 0.820 41 D N 0.541 120.731 120.400 -0.351 0.000 3.110 41 D HA -0.148 4.491 4.640 -0.002 0.000 0.214 41 D C -0.361 175.748 176.300 -0.317 0.000 1.112 41 D CA 0.577 54.380 54.000 -0.327 0.000 0.927 41 D CB -2.104 38.597 40.800 -0.165 0.000 1.095 41 D HN 0.648 nan 8.370 nan 0.000 0.429 42 H N -1.891 117.046 119.070 -0.221 0.000 2.604 42 H HA -0.204 4.351 4.556 -0.001 0.000 0.321 42 H C 0.255 175.279 175.328 -0.506 0.000 1.132 42 H CA 0.879 56.694 56.048 -0.388 0.000 1.129 42 H CB -1.972 27.748 29.762 -0.071 0.000 1.526 42 H HN 0.408 nan 8.280 nan 0.000 0.415 43 L N 1.275 122.206 121.223 -0.486 0.000 2.265 43 L HA 0.388 4.727 4.340 -0.002 0.000 0.289 43 L C 0.365 176.973 176.870 -0.437 0.000 1.033 43 L CA -0.373 54.283 54.840 -0.306 0.000 0.814 43 L CB 0.543 42.504 42.059 -0.163 0.000 1.203 43 L HN -0.044 nan 8.230 nan 0.000 0.423 44 F N 1.019 120.976 119.950 0.010 0.000 2.450 44 F HA 0.537 5.063 4.527 -0.001 0.000 0.332 44 F C 0.489 176.295 175.800 0.010 0.000 1.093 44 F CA -0.468 57.538 58.000 0.009 0.000 1.003 44 F CB 2.204 41.205 39.000 0.002 0.000 1.151 44 F HN 0.241 nan 8.300 nan 0.000 0.474 45 T N 1.417 116.091 114.554 0.200 0.000 2.928 45 T HA 0.491 4.840 4.350 -0.002 0.000 0.296 45 T C -0.017 174.765 174.700 0.136 0.000 1.000 45 T CA -0.935 61.234 62.100 0.115 0.000 0.989 45 T CB 1.517 70.399 68.868 0.024 0.000 1.005 45 T HN 0.867 nan 8.240 nan 0.000 0.442 46 G N 1.968 110.843 108.800 0.125 0.000 2.364 46 G HA2 0.476 4.435 3.960 -0.002 0.000 0.267 46 G HA3 0.476 4.435 3.960 -0.002 0.000 0.267 46 G C 0.581 175.543 174.900 0.102 0.000 1.233 46 G CA -0.387 44.796 45.100 0.138 0.000 0.885 46 G HN 0.759 nan 8.290 nan 0.000 0.490 47 L N 2.412 123.716 121.223 0.135 0.000 2.349 47 L HA 0.381 4.720 4.340 -0.002 0.000 0.200 47 L C 0.369 177.313 176.870 0.123 0.000 1.064 47 L CA 0.415 55.291 54.840 0.059 0.000 0.821 47 L CB 0.047 42.114 42.059 0.013 0.000 1.027 47 L HN 0.320 nan 8.230 nan 0.000 0.476 48 I N -0.182 120.526 120.570 0.231 0.000 2.619 48 I HA 0.493 4.662 4.170 -0.002 0.000 0.292 48 I C -0.263 176.019 176.117 0.274 0.000 1.100 48 I CA -0.165 61.289 61.300 0.258 0.000 1.043 48 I CB 1.682 39.892 38.000 0.349 0.000 1.239 48 I HN -0.038 nan 8.210 nan 0.000 0.420 49 G N 1.929 110.859 108.800 0.218 0.000 2.569 49 G HA2 0.554 4.512 3.960 -0.002 0.000 0.300 49 G HA3 0.554 4.512 3.960 -0.002 0.000 0.300 49 G C 0.312 175.339 174.900 0.212 0.000 1.269 49 G CA -0.362 44.866 45.100 0.214 0.000 0.959 49 G HN 1.008 nan 8.290 nan 0.000 0.478 50 G N -0.320 108.628 108.800 0.246 0.000 2.395 50 G HA2 0.025 3.984 3.960 -0.002 0.000 0.300 50 G HA3 0.025 3.984 3.960 -0.002 0.000 0.300 50 G C 1.086 176.094 174.900 0.181 0.000 0.998 50 G CA 1.280 46.534 45.100 0.257 0.000 1.046 50 G HN 1.983 nan 8.290 nan 0.000 0.513 51 T N -1.572 113.102 114.554 0.199 0.000 12.655 51 T HA -0.399 3.950 4.350 -0.002 0.000 0.417 51 T C 1.439 176.257 174.700 0.196 0.000 1.457 51 T CA 2.655 64.868 62.100 0.189 0.000 2.398 51 T CB -1.235 67.693 68.868 0.099 0.000 2.819 51 T HN 1.938 nan 8.240 nan 0.000 0.750 52 N N 0.263 119.050 118.700 0.145 0.000 2.232 52 N HA 0.320 5.059 4.740 -0.002 0.000 0.240 52 N C -0.808 174.762 175.510 0.100 0.000 1.307 52 N CA -0.290 52.826 53.050 0.111 0.000 0.859 52 N CB 0.524 39.057 38.487 0.076 0.000 1.260 52 N HN 0.249 nan 8.380 nan 0.000 0.501 53 K N 0.979 121.450 120.400 0.119 0.000 2.293 53 K HA 0.325 4.644 4.320 -0.002 0.000 0.267 53 K C -0.429 176.237 176.600 0.110 0.000 1.010 53 K CA -0.459 55.889 56.287 0.101 0.000 0.875 53 K CB 1.822 34.380 32.500 0.097 0.000 1.106 53 K HN 0.165 nan 8.250 nan 0.000 0.450 54 R N 2.278 122.834 120.500 0.094 0.000 2.389 54 R HA 0.436 4.775 4.340 -0.002 0.000 0.295 54 R C -0.479 175.871 176.300 0.084 0.000 1.075 54 R CA -0.260 55.898 56.100 0.097 0.000 1.005 54 R CB 0.719 31.076 30.300 0.094 0.000 0.987 54 R HN 0.736 nan 8.270 nan 0.000 0.452 55 A N 5.868 128.737 122.820 0.082 0.000 2.386 55 A HA 0.345 4.663 4.320 -0.002 0.000 0.248 55 A C -2.099 175.519 177.584 0.056 0.000 1.082 55 A CA -1.400 50.679 52.037 0.069 0.000 0.789 55 A CB -0.112 18.931 19.000 0.071 0.000 1.025 55 A HN 0.639 nan 8.150 nan 0.000 0.490 56 P HA 0.252 nan 4.420 nan 0.000 0.265 56 P C 1.090 178.415 177.300 0.041 0.000 1.187 56 P CA 1.702 64.827 63.100 0.043 0.000 0.766 56 P CB 0.581 32.303 31.700 0.037 0.000 0.820 57 G N 1.063 109.888 108.800 0.041 0.000 2.320 57 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.242 57 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.242 57 G C 0.171 175.100 174.900 0.048 0.000 1.033 57 G CA 0.060 45.184 45.100 0.041 0.000 0.620 57 G HN 0.571 nan 8.290 nan 0.000 0.517 58 V N 3.630 123.573 119.914 0.048 0.000 2.585 58 V HA 0.370 4.489 4.120 -0.002 0.000 0.296 58 V C -1.103 175.065 176.094 0.122 0.000 1.035 58 V CA -0.689 61.642 62.300 0.051 0.000 1.084 58 V CB 0.957 32.790 31.823 0.016 0.000 0.953 58 V HN 0.262 nan 8.190 nan 0.000 0.483 59 P HA 0.118 nan 4.420 nan 0.000 0.267 59 P C 0.494 177.933 177.300 0.232 0.000 1.200 59 P CA -0.047 63.185 63.100 0.220 0.000 0.772 59 P CB 0.637 32.507 31.700 0.283 0.000 0.855 60 A N 3.302 126.195 122.820 0.122 0.000 2.125 60 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 60 A C 2.155 179.766 177.584 0.045 0.000 1.156 60 A CA 1.183 53.269 52.037 0.081 0.000 0.671 60 A CB -0.915 18.111 19.000 0.043 0.000 0.794 60 A HN 0.527 nan 8.150 nan 0.000 0.459 61 R N -1.640 118.860 120.500 0.000 0.000 2.159 61 R HA -0.079 4.260 4.340 -0.002 0.000 0.237 61 R C -0.627 175.497 176.300 -0.293 0.000 1.131 61 R CA 0.683 56.674 56.100 -0.183 0.000 0.982 61 R CB -0.176 29.941 30.300 -0.305 0.000 0.868 61 R HN 0.442 nan 8.270 nan 0.000 0.453 62 F N 0.055 119.981 119.950 -0.039 0.000 2.408 62 F HA 0.266 4.792 4.527 -0.002 0.000 0.344 62 F C 0.249 176.010 175.800 -0.064 0.000 1.112 62 F CA -0.379 57.580 58.000 -0.069 0.000 1.096 62 F CB 1.819 40.801 39.000 -0.030 0.000 1.129 62 F HN -0.073 nan 8.300 nan 0.000 0.486 63 S N 1.091 116.821 115.700 0.050 0.000 2.579 63 S HA 0.903 5.372 4.470 -0.002 0.000 0.272 63 S C -0.729 173.841 174.600 -0.049 0.000 1.141 63 S CA -0.929 57.282 58.200 0.018 0.000 0.843 63 S CB 1.652 64.851 63.200 -0.002 0.000 1.122 63 S HN 0.901 nan 8.310 nan 0.000 0.468 64 G N 0.233 109.030 108.800 -0.005 0.000 2.448 64 G HA2 0.766 4.725 3.960 -0.002 0.000 0.324 64 G HA3 0.766 4.725 3.960 -0.002 0.000 0.324 64 G C -0.597 174.327 174.900 0.041 0.000 1.203 64 G CA -0.408 44.694 45.100 0.004 0.000 0.954 64 G HN 1.636 nan 8.290 nan 0.000 0.480 65 S N -0.122 115.614 115.700 0.060 0.000 2.703 65 S HA 0.630 5.099 4.470 -0.002 0.000 0.273 65 S C -1.234 173.418 174.600 0.087 0.000 1.178 65 S CA -0.948 57.288 58.200 0.060 0.000 0.838 65 S CB 0.876 64.090 63.200 0.023 0.000 1.178 65 S HN 0.576 nan 8.310 nan 0.000 0.494 66 L N 0.931 122.192 121.223 0.063 0.000 2.309 66 L HA 0.640 4.979 4.340 -0.002 0.000 0.282 66 L C -1.012 175.886 176.870 0.045 0.000 1.036 66 L CA -0.732 54.146 54.840 0.064 0.000 0.806 66 L CB 1.211 43.297 42.059 0.045 0.000 1.220 66 L HN 0.581 nan 8.230 nan 0.000 0.429 67 I N 2.230 122.830 120.570 0.050 0.000 2.439 67 I HA 0.411 4.580 4.170 -0.002 0.000 0.285 67 I C 0.954 177.092 176.117 0.035 0.000 1.021 67 I CA -0.240 61.081 61.300 0.034 0.000 1.091 67 I CB 1.596 39.614 38.000 0.029 0.000 1.242 67 I HN 0.858 nan 8.210 nan 0.000 0.439 68 G N 5.334 114.149 108.800 0.025 0.000 2.690 68 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.334 68 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.334 68 G C 0.770 175.686 174.900 0.026 0.000 1.250 68 G CA 0.940 46.054 45.100 0.023 0.000 0.994 68 G HN 0.628 nan 8.290 nan 0.000 0.549 69 D N 1.700 122.117 120.400 0.028 0.000 2.347 69 D HA 0.119 4.758 4.640 -0.002 0.000 0.215 69 D C 1.565 177.888 176.300 0.038 0.000 0.976 69 D CA 0.620 54.638 54.000 0.028 0.000 0.884 69 D CB 0.076 40.892 40.800 0.027 0.000 0.915 69 D HN 0.494 nan 8.370 nan 0.000 0.526 70 R N -0.653 119.879 120.500 0.053 0.000 2.892 70 R HA 0.749 5.088 4.340 -0.002 0.000 0.265 70 R C -0.390 175.975 176.300 0.109 0.000 1.025 70 R CA -0.974 55.173 56.100 0.078 0.000 0.982 70 R CB 1.630 31.985 30.300 0.091 0.000 1.185 70 R HN -0.156 nan 8.270 nan 0.000 0.484 71 A N 0.781 123.696 122.820 0.159 0.000 2.322 71 A HA 0.720 5.039 4.320 -0.002 0.000 0.269 71 A C -0.619 177.189 177.584 0.374 0.000 1.094 71 A CA -0.291 51.905 52.037 0.264 0.000 0.807 71 A CB 0.793 19.975 19.000 0.303 0.000 1.047 71 A HN 0.726 nan 8.150 nan 0.000 0.487 72 A N 0.878 123.889 122.820 0.319 0.000 2.449 72 A HA 0.640 4.959 4.320 -0.002 0.000 0.302 72 A C -1.242 176.209 177.584 -0.222 0.000 1.048 72 A CA -0.437 51.663 52.037 0.105 0.000 0.708 72 A CB 1.198 20.209 19.000 0.019 0.000 1.274 72 A HN 1.413 nan 8.150 nan 0.000 0.410 73 L N 1.629 122.409 121.223 -0.740 0.000 2.313 73 L HA 0.727 5.066 4.340 -0.002 0.000 0.283 73 L C -0.324 176.258 176.870 -0.480 0.000 1.013 73 L CA 0.409 54.699 54.840 -0.916 0.000 0.816 73 L CB 1.826 42.921 42.059 -1.607 0.000 1.236 73 L HN 0.645 nan 8.230 nan 0.000 0.419 74 T N 6.473 120.838 114.554 -0.314 0.000 2.779 74 T HA 0.592 4.941 4.350 -0.002 0.000 0.280 74 T C -0.195 174.346 174.700 -0.265 0.000 0.987 74 T CA -0.104 61.853 62.100 -0.238 0.000 0.966 74 T CB 0.739 69.511 68.868 -0.160 0.000 0.933 74 T HN 0.404 nan 8.240 nan 0.000 0.442 75 I N 3.196 123.575 120.570 -0.318 0.000 2.328 75 I HA 0.281 4.450 4.170 -0.002 0.000 0.287 75 I C 0.261 176.195 176.117 -0.306 0.000 1.012 75 I CA -0.627 60.407 61.300 -0.442 0.000 1.195 75 I CB 1.322 38.995 38.000 -0.546 0.000 1.350 75 I HN 0.482 nan 8.210 nan 0.000 0.464 76 T N 4.388 118.775 114.554 -0.278 0.000 2.744 76 T HA 0.454 4.803 4.350 -0.002 0.000 0.291 76 T C 0.684 175.275 174.700 -0.182 0.000 0.957 76 T CA -0.304 61.684 62.100 -0.186 0.000 1.002 76 T CB 1.235 70.021 68.868 -0.136 0.000 0.919 76 T HN 1.019 nan 8.240 nan 0.000 0.468 77 G N 2.719 111.432 108.800 -0.144 0.000 2.417 77 G HA2 0.041 4.000 3.960 -0.002 0.000 0.291 77 G HA3 0.041 4.000 3.960 -0.002 0.000 0.291 77 G C 0.223 175.037 174.900 -0.143 0.000 1.094 77 G CA -0.462 44.566 45.100 -0.121 0.000 1.146 77 G HN 1.200 nan 8.290 nan 0.000 0.519 78 A N 0.669 123.400 122.820 -0.147 0.000 2.540 78 A HA 0.513 4.832 4.320 -0.002 0.000 0.239 78 A C 0.719 178.248 177.584 -0.093 0.000 1.061 78 A CA 0.546 52.496 52.037 -0.144 0.000 0.758 78 A CB 0.363 19.293 19.000 -0.117 0.000 0.991 78 A HN 0.610 nan 8.150 nan 0.000 0.502 79 Q N 0.548 120.305 119.800 -0.072 0.000 2.248 79 Q HA 0.329 4.668 4.340 -0.002 0.000 0.263 79 Q C 1.564 177.552 176.000 -0.019 0.000 1.007 79 Q CA 0.295 56.075 55.803 -0.038 0.000 0.877 79 Q CB 1.285 30.012 28.738 -0.018 0.000 1.315 79 Q HN 0.957 nan 8.270 nan 0.000 0.454 80 T N -1.919 112.618 114.554 -0.027 0.000 2.759 80 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 80 T C 1.146 175.842 174.700 -0.008 0.000 1.042 80 T CA 1.678 63.758 62.100 -0.034 0.000 1.140 80 T CB 0.007 68.842 68.868 -0.056 0.000 0.864 80 T HN 0.678 nan 8.240 nan 0.000 0.455 81 E N 1.521 121.729 120.200 0.014 0.000 2.516 81 E HA -0.110 4.239 4.350 -0.002 0.000 0.199 81 E C 0.679 177.337 176.600 0.098 0.000 1.069 81 E CA 0.714 57.136 56.400 0.037 0.000 0.876 81 E CB -0.431 29.292 29.700 0.038 0.000 0.843 81 E HN 0.489 nan 8.360 nan 0.000 0.530 82 D N 1.590 122.068 120.400 0.130 0.000 2.363 82 D HA -0.005 4.634 4.640 -0.002 0.000 0.226 82 D C -0.267 176.193 176.300 0.265 0.000 1.020 82 D CA 0.270 54.426 54.000 0.259 0.000 0.892 82 D CB -0.075 40.839 40.800 0.190 0.000 0.900 82 D HN 0.397 nan 8.370 nan 0.000 0.531 83 E N 0.612 120.890 120.200 0.131 0.000 2.415 83 E HA 0.365 4.714 4.350 -0.002 0.000 0.260 83 E C -0.030 176.603 176.600 0.055 0.000 1.016 83 E CA 0.011 56.469 56.400 0.098 0.000 0.924 83 E CB 0.789 30.497 29.700 0.014 0.000 0.961 83 E HN 0.118 nan 8.360 nan 0.000 0.459 84 A N 3.159 126.008 122.820 0.049 0.000 2.415 84 A HA 0.425 4.744 4.320 -0.002 0.000 0.294 84 A C -1.477 176.008 177.584 -0.166 0.000 1.019 84 A CA -0.877 51.073 52.037 -0.145 0.000 0.603 84 A CB 0.664 19.431 19.000 -0.387 0.000 1.382 84 A HN 0.456 nan 8.150 nan 0.000 0.483 85 I N 0.554 120.975 120.570 -0.248 0.000 2.359 85 I HA 0.446 4.615 4.170 -0.002 0.000 0.294 85 I C -1.292 174.592 176.117 -0.389 0.000 0.987 85 I CA -0.376 60.789 61.300 -0.224 0.000 1.225 85 I CB 1.202 39.111 38.000 -0.151 0.000 1.366 85 I HN 0.567 nan 8.210 nan 0.000 0.466 86 Y N 5.506 125.753 120.300 -0.088 0.000 2.334 86 Y HA 0.457 5.006 4.550 -0.003 0.000 0.336 86 Y C -0.539 175.360 175.900 -0.002 0.000 0.960 86 Y CA -0.506 57.660 58.100 0.110 0.000 1.164 86 Y CB 1.113 39.705 38.460 0.220 0.000 1.155 86 Y HN 0.310 nan 8.280 nan 0.000 0.478 87 F N 2.968 123.163 119.950 0.408 0.000 2.415 87 F HA 0.455 4.981 4.527 -0.002 0.000 0.348 87 F C 0.451 176.354 175.800 0.172 0.000 1.119 87 F CA -1.128 57.051 58.000 0.299 0.000 1.069 87 F CB 0.804 39.965 39.000 0.269 0.000 1.124 87 F HN 0.527 nan 8.300 nan 0.000 0.472 88 c N 2.126 120.694 118.600 -0.054 0.000 2.398 88 c HA 0.956 5.525 4.570 -0.002 0.000 0.364 88 c C -0.048 173.839 174.090 -0.340 0.000 1.219 88 c CA -0.515 55.367 56.329 -0.745 0.000 2.312 88 c CB 0.166 41.783 42.510 -1.488 0.000 2.428 88 c HN 1.036 nan 8.230 nan 0.000 0.564 89 A N 3.566 126.076 122.820 -0.517 0.000 2.486 89 A HA 0.801 5.120 4.320 -0.002 0.000 0.300 89 A C -1.041 176.250 177.584 -0.489 0.000 1.048 89 A CA -0.628 51.050 52.037 -0.598 0.000 0.696 89 A CB 0.893 19.221 19.000 -1.119 0.000 1.278 89 A HN 1.017 nan 8.150 nan 0.000 0.405 90 L N 0.906 121.878 121.223 -0.420 0.000 2.329 90 L HA 0.492 4.831 4.340 -0.002 0.000 0.279 90 L C -1.081 175.618 176.870 -0.285 0.000 1.014 90 L CA -0.465 54.231 54.840 -0.240 0.000 0.814 90 L CB 1.640 43.626 42.059 -0.122 0.000 1.257 90 L HN 0.817 nan 8.230 nan 0.000 0.424 91 W N 2.710 123.988 121.300 -0.037 0.000 2.316 91 W HA 0.286 4.945 4.660 -0.002 0.000 0.311 91 W C 0.572 177.100 176.519 0.016 0.000 1.217 91 W CA -0.150 57.196 57.345 0.002 0.000 1.199 91 W CB 0.610 30.108 29.460 0.063 0.000 1.202 91 W HN 0.448 nan 8.180 nan 0.000 0.528 92 N N 3.287 122.114 118.700 0.211 0.000 2.690 92 N HA 0.206 4.945 4.740 -0.002 0.000 0.255 92 N C 0.090 175.636 175.510 0.060 0.000 1.195 92 N CA 0.279 53.397 53.050 0.112 0.000 0.790 92 N CB 0.869 39.390 38.487 0.056 0.000 1.216 92 N HN 0.539 nan 8.380 nan 0.000 0.528 93 S N 3.257 119.003 115.700 0.077 0.000 4.142 93 S HA -0.280 4.189 4.470 -0.002 0.000 0.624 93 S C 1.091 175.687 174.600 -0.007 0.000 1.892 93 S CA 1.390 59.587 58.200 -0.005 0.000 4.236 93 S CB -1.307 61.840 63.200 -0.088 0.000 0.204 93 S HN 0.787 nan 8.310 nan 0.000 0.486 94 N N 1.830 120.425 118.700 -0.175 0.000 2.309 94 N HA 0.111 4.850 4.740 -0.002 0.000 0.182 94 N C 0.587 176.206 175.510 0.181 0.000 1.018 94 N CA 1.450 54.444 53.050 -0.092 0.000 0.876 94 N CB -0.271 38.085 38.487 -0.219 0.000 0.972 94 N HN 0.689 nan 8.380 nan 0.000 0.434 95 H N -1.227 117.952 119.070 0.181 0.000 2.533 95 H HA 0.447 5.002 4.556 -0.002 0.000 0.343 95 H C -0.832 174.424 175.328 -0.121 0.000 1.160 95 H CA -1.194 54.889 56.048 0.058 0.000 1.218 95 H CB 1.952 31.709 29.762 -0.007 0.000 1.566 95 H HN -0.087 nan 8.280 nan 0.000 0.522 96 L N 2.301 123.333 121.223 -0.319 0.000 2.317 96 L HA 0.413 4.752 4.340 -0.002 0.000 0.281 96 L C -1.243 175.337 176.870 -0.483 0.000 1.024 96 L CA -0.580 53.772 54.840 -0.814 0.000 0.810 96 L CB 1.462 42.698 42.059 -1.372 0.000 1.240 96 L HN 0.429 nan 8.230 nan 0.000 0.427 97 V N 5.381 125.006 119.914 -0.483 0.000 2.443 97 V HA 0.384 4.503 4.120 -0.002 0.000 0.293 97 V C -0.395 175.500 176.094 -0.330 0.000 1.021 97 V CA -0.567 61.567 62.300 -0.278 0.000 0.848 97 V CB 1.212 32.956 31.823 -0.131 0.000 0.998 97 V HN 0.490 nan 8.190 nan 0.000 0.424 98 F N 2.650 122.502 119.950 -0.163 0.000 2.429 98 F HA 0.592 5.117 4.527 -0.002 0.000 0.348 98 F C 1.375 177.159 175.800 -0.027 0.000 1.109 98 F CA 0.561 58.496 58.000 -0.109 0.000 1.232 98 F CB 0.996 39.924 39.000 -0.119 0.000 1.157 98 F HN 0.600 nan 8.300 nan 0.000 0.564 99 G N 1.022 109.948 108.800 0.211 0.000 2.653 99 G HA2 0.341 4.300 3.960 -0.002 0.000 0.265 99 G HA3 0.341 4.300 3.960 -0.002 0.000 0.265 99 G C 1.043 176.115 174.900 0.286 0.000 1.237 99 G CA -0.255 44.946 45.100 0.169 0.000 0.946 99 G HN 0.915 nan 8.290 nan 0.000 0.522 100 G N -1.514 107.398 108.800 0.186 0.000 2.650 100 G HA2 0.471 4.430 3.960 -0.002 0.000 0.214 100 G HA3 0.471 4.430 3.960 -0.002 0.000 0.214 100 G C 0.965 175.933 174.900 0.112 0.000 1.136 100 G CA 0.956 46.170 45.100 0.190 0.000 0.789 100 G HN 1.986 nan 8.290 nan 0.000 0.536 101 G N -1.706 107.057 108.800 -0.063 0.000 2.712 101 G HA2 0.147 4.106 3.960 -0.002 0.000 0.686 101 G HA3 0.147 4.106 3.960 -0.002 0.000 0.686 101 G C -0.581 174.190 174.900 -0.214 0.000 1.181 101 G CA -0.400 44.373 45.100 -0.545 0.000 0.762 101 G HN 0.593 nan 8.290 nan 0.000 0.641 102 T N 1.884 116.357 114.554 -0.134 0.000 2.809 102 T HA 0.523 4.872 4.350 -0.002 0.000 0.284 102 T C 0.288 175.027 174.700 0.065 0.000 0.992 102 T CA -0.585 61.532 62.100 0.029 0.000 0.957 102 T CB 1.677 70.626 68.868 0.134 0.000 0.942 102 T HN 0.676 nan 8.240 nan 0.000 0.439 103 K N 2.887 123.319 120.400 0.053 0.000 2.312 103 K HA 0.413 4.732 4.320 -0.002 0.000 0.287 103 K C -0.745 175.937 176.600 0.137 0.000 1.062 103 K CA -0.684 55.653 56.287 0.083 0.000 0.934 103 K CB 0.343 32.882 32.500 0.066 0.000 1.027 103 K HN 0.327 nan 8.250 nan 0.000 0.478 104 L N 4.500 125.843 121.223 0.201 0.000 2.265 104 L HA 0.294 4.633 4.340 -0.002 0.000 0.289 104 L C -0.652 176.314 176.870 0.159 0.000 1.033 104 L CA 0.048 55.004 54.840 0.193 0.000 0.814 104 L CB 1.205 43.432 42.059 0.280 0.000 1.203 104 L HN 0.659 nan 8.230 nan 0.000 0.423 105 E N 5.286 125.571 120.200 0.141 0.000 2.197 105 E HA 0.347 4.696 4.350 -0.002 0.000 0.281 105 E C -1.109 175.559 176.600 0.112 0.000 0.995 105 E CA -0.814 55.681 56.400 0.158 0.000 0.808 105 E CB 1.014 30.849 29.700 0.225 0.000 1.093 105 E HN 0.522 nan 8.360 nan 0.000 0.394 106 I N 4.446 125.056 120.570 0.068 0.000 2.315 106 I HA 0.220 4.389 4.170 -0.002 0.000 0.291 106 I C 0.605 176.685 176.117 -0.062 0.000 1.006 106 I CA -0.462 60.837 61.300 -0.001 0.000 1.265 106 I CB 0.901 38.878 38.000 -0.038 0.000 1.387 106 I HN 0.550 nan 8.210 nan 0.000 0.475 107 K N 6.289 126.657 120.400 -0.052 0.000 2.319 107 K HA 0.326 4.645 4.320 -0.002 0.000 0.265 107 K C 0.024 176.424 176.600 -0.333 0.000 1.000 107 K CA -0.159 56.047 56.287 -0.134 0.000 0.943 107 K CB 0.956 33.458 32.500 0.003 0.000 0.950 107 K HN 0.664 nan 8.250 nan 0.000 0.485 108 R N -1.065 119.084 120.500 -0.586 0.000 2.810 108 R HA 0.265 4.604 4.340 -0.002 0.000 0.266 108 R C -0.948 175.234 176.300 -0.197 0.000 1.061 108 R CA -0.980 54.888 56.100 -0.388 0.000 0.943 108 R CB -0.024 30.017 30.300 -0.433 0.000 1.237 108 R HN 0.568 nan 8.270 nan 0.000 0.459 109 T N -0.971 113.541 114.554 -0.069 0.000 2.903 109 T HA 0.258 4.607 4.350 -0.002 0.000 0.314 109 T C 0.614 175.405 174.700 0.151 0.000 1.078 109 T CA -0.770 61.356 62.100 0.043 0.000 1.114 109 T CB 0.634 69.521 68.868 0.032 0.000 0.987 109 T HN 0.350 nan 8.240 nan 0.000 0.548 110 V N 2.011 122.052 119.914 0.211 0.000 2.788 110 V HA 0.431 4.550 4.120 -0.002 0.000 0.307 110 V C 0.779 177.027 176.094 0.257 0.000 1.069 110 V CA 0.274 62.752 62.300 0.296 0.000 1.173 110 V CB -0.002 31.942 31.823 0.202 0.000 0.925 110 V HN 1.270 nan 8.190 nan 0.000 0.492 111 A N 4.393 127.418 122.820 0.342 0.000 2.375 111 A HA 0.823 5.142 4.320 -0.002 0.000 0.295 111 A C -0.084 177.656 177.584 0.260 0.000 1.066 111 A CA -0.201 51.987 52.037 0.251 0.000 0.722 111 A CB 1.309 20.434 19.000 0.210 0.000 1.206 111 A HN 1.324 nan 8.150 nan 0.000 0.435 112 A N 4.187 127.108 122.820 0.169 0.000 2.388 112 A HA 0.701 5.020 4.320 -0.002 0.000 0.257 112 A C -2.156 175.435 177.584 0.012 0.000 1.095 112 A CA -1.253 50.831 52.037 0.078 0.000 0.791 112 A CB -0.339 18.707 19.000 0.077 0.000 1.029 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.145 nan 4.420 nan 0.000 0.271 113 P C -0.368 176.930 177.300 -0.004 0.000 1.218 113 P CA -0.049 63.052 63.100 0.001 0.000 0.780 113 P CB 0.733 32.315 31.700 -0.197 0.000 0.901 114 S N 0.691 116.428 115.700 0.061 0.000 2.537 114 S HA 0.359 4.828 4.470 -0.002 0.000 0.275 114 S C 0.091 174.647 174.600 -0.074 0.000 1.272 114 S CA -0.534 57.642 58.200 -0.041 0.000 1.050 114 S CB 0.563 63.824 63.200 0.101 0.000 0.961 114 S HN 0.214 nan 8.310 nan 0.000 0.496 115 V N 4.019 123.731 119.914 -0.336 0.000 2.555 115 V HA 0.634 4.753 4.120 -0.002 0.000 0.302 115 V C -1.093 174.718 176.094 -0.472 0.000 1.038 115 V CA -0.609 61.551 62.300 -0.234 0.000 0.887 115 V CB 1.051 32.756 31.823 -0.197 0.000 0.991 115 V HN 0.773 nan 8.190 nan 0.000 0.434 116 F N 3.849 123.760 119.950 -0.065 0.000 2.578 116 F HA 0.665 5.190 4.527 -0.003 0.000 0.311 116 F C -0.300 175.362 175.800 -0.231 0.000 1.094 116 F CA -0.618 57.266 58.000 -0.194 0.000 0.923 116 F CB 1.973 40.818 39.000 -0.259 0.000 1.230 116 F HN 0.307 nan 8.300 nan 0.000 0.450 117 I N 2.521 123.004 120.570 -0.145 0.000 2.474 117 I HA 0.583 4.752 4.170 -0.002 0.000 0.294 117 I C -1.696 174.263 176.117 -0.263 0.000 1.005 117 I CA -0.717 60.577 61.300 -0.010 0.000 1.113 117 I CB 1.381 39.505 38.000 0.207 0.000 1.289 117 I HN 0.452 nan 8.210 nan 0.000 0.436 118 F N 7.641 127.723 119.950 0.220 0.000 2.493 118 F HA 0.543 5.069 4.527 -0.003 0.000 0.329 118 F C -2.189 173.581 175.800 -0.050 0.000 1.126 118 F CA -2.194 55.836 58.000 0.048 0.000 0.937 118 F CB 1.253 40.275 39.000 0.036 0.000 1.146 118 F HN 0.255 nan 8.300 nan 0.000 0.442 119 P HA 0.219 nan 4.420 nan 0.000 0.274 119 P C -2.611 174.572 177.300 -0.194 0.000 1.256 119 P CA -1.540 61.282 63.100 -0.463 0.000 0.795 119 P CB -0.064 31.000 31.700 -1.061 0.000 1.038 120 P HA 0.027 nan 4.420 nan 0.000 0.272 120 P C 0.036 177.228 177.300 -0.180 0.000 1.223 120 P CA 0.122 63.072 63.100 -0.250 0.000 0.784 120 P CB 0.208 31.640 31.700 -0.448 0.000 0.923 121 S N 0.437 116.059 115.700 -0.131 0.000 2.614 121 S HA 0.123 4.592 4.470 -0.002 0.000 0.265 121 S C 0.908 175.460 174.600 -0.080 0.000 1.303 121 S CA -0.473 57.673 58.200 -0.090 0.000 1.000 121 S CB 0.452 63.608 63.200 -0.074 0.000 0.935 121 S HN 0.396 nan 8.310 nan 0.000 0.551 122 D N 0.955 121.326 120.400 -0.048 0.000 2.178 122 D HA -0.094 4.545 4.640 -0.002 0.000 0.202 122 D C 1.700 177.979 176.300 -0.034 0.000 0.974 122 D CA 1.311 55.294 54.000 -0.030 0.000 0.841 122 D CB -0.096 40.697 40.800 -0.011 0.000 0.953 122 D HN 0.739 nan 8.370 nan 0.000 0.478 123 E N 0.856 121.033 120.200 -0.039 0.000 2.085 123 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 123 E C 2.121 178.693 176.600 -0.046 0.000 0.994 123 E CA 0.760 57.138 56.400 -0.037 0.000 0.801 123 E CB -0.094 29.583 29.700 -0.038 0.000 0.743 123 E HN 0.275 nan 8.360 nan 0.000 0.453 124 Q N 0.625 120.387 119.800 -0.064 0.000 2.084 124 Q HA -0.177 4.161 4.340 -0.002 0.000 0.202 124 Q C 2.177 178.134 176.000 -0.072 0.000 0.978 124 Q CA 1.073 56.831 55.803 -0.076 0.000 0.844 124 Q CB -0.007 28.668 28.738 -0.105 0.000 0.898 124 Q HN 0.292 nan 8.270 nan 0.000 0.426 125 L N 0.418 121.597 121.223 -0.074 0.000 2.141 125 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 125 L C 2.311 179.169 176.870 -0.021 0.000 1.094 125 L CA 1.083 55.892 54.840 -0.052 0.000 0.763 125 L CB -0.249 41.791 42.059 -0.031 0.000 0.908 125 L HN 0.118 nan 8.230 nan 0.000 0.437 126 K N -0.173 120.215 120.400 -0.020 0.000 2.218 126 K HA -0.187 4.132 4.320 -0.002 0.000 0.205 126 K C 2.173 178.765 176.600 -0.013 0.000 1.046 126 K CA 1.735 58.015 56.287 -0.012 0.000 0.933 126 K CB -0.217 32.275 32.500 -0.014 0.000 0.728 126 K HN 0.404 nan 8.250 nan 0.000 0.454 127 S N -1.284 114.402 115.700 -0.022 0.000 2.548 127 S HA 0.127 4.596 4.470 -0.002 0.000 0.215 127 S C 1.377 175.966 174.600 -0.018 0.000 0.976 127 S CA 0.498 58.685 58.200 -0.021 0.000 0.908 127 S CB 0.622 63.805 63.200 -0.029 0.000 0.781 127 S HN 0.441 nan 8.310 nan 0.000 0.519 128 G N 0.674 109.464 108.800 -0.016 0.000 2.213 128 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.226 128 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.226 128 G C 0.247 175.139 174.900 -0.013 0.000 0.992 128 G CA 0.290 45.385 45.100 -0.007 0.000 0.632 128 G HN 1.325 nan 8.290 nan 0.000 0.511 129 T N -2.102 112.431 114.554 -0.035 0.000 2.926 129 T HA 0.910 5.259 4.350 -0.002 0.000 0.289 129 T C -0.395 174.241 174.700 -0.106 0.000 1.054 129 T CA 0.206 62.275 62.100 -0.051 0.000 1.015 129 T CB 2.449 71.287 68.868 -0.049 0.000 1.167 129 T HN 1.849 nan 8.240 nan 0.000 0.526 130 A N 1.189 123.922 122.820 -0.145 0.000 2.375 130 A HA 0.706 5.025 4.320 -0.002 0.000 0.295 130 A C -0.352 177.085 177.584 -0.245 0.000 1.066 130 A CA -0.797 51.068 52.037 -0.288 0.000 0.722 130 A CB 1.325 20.020 19.000 -0.509 0.000 1.206 130 A HN 0.771 nan 8.150 nan 0.000 0.435 131 S N 1.024 116.585 115.700 -0.231 0.000 2.449 131 S HA 0.597 5.066 4.470 -0.002 0.000 0.310 131 S C -0.282 174.220 174.600 -0.163 0.000 1.096 131 S CA -0.512 57.583 58.200 -0.174 0.000 1.095 131 S CB 1.432 64.562 63.200 -0.116 0.000 1.007 131 S HN 0.646 nan 8.310 nan 0.000 0.474 132 V N 3.704 123.520 119.914 -0.163 0.000 2.417 132 V HA 0.510 4.629 4.120 -0.002 0.000 0.291 132 V C -0.278 175.867 176.094 0.085 0.000 1.024 132 V CA -0.705 61.580 62.300 -0.025 0.000 0.861 132 V CB 1.480 33.277 31.823 -0.044 0.000 0.985 132 V HN 0.661 nan 8.190 nan 0.000 0.436 133 V N 3.581 123.711 119.914 0.359 0.000 2.513 133 V HA 0.434 4.553 4.120 -0.002 0.000 0.299 133 V C -0.190 176.332 176.094 0.713 0.000 1.035 133 V CA -0.481 62.109 62.300 0.483 0.000 0.889 133 V CB 1.816 33.819 31.823 0.299 0.000 0.988 133 V HN 1.012 nan 8.190 nan 0.000 0.440 134 c N 6.563 125.563 118.600 0.666 0.000 2.345 134 c HA 0.778 5.347 4.570 -0.002 0.000 0.323 134 c C -0.504 173.780 174.090 0.323 0.000 1.276 134 c CA -0.591 55.965 56.329 0.377 0.000 1.543 134 c CB 0.474 42.973 42.510 -0.019 0.000 2.211 134 c HN 0.843 nan 8.230 nan 0.000 0.493 135 L N 6.892 128.323 121.223 0.347 0.000 2.313 135 L HA 0.744 5.083 4.340 -0.002 0.000 0.283 135 L C -1.245 175.798 176.870 0.288 0.000 1.013 135 L CA -0.084 54.963 54.840 0.345 0.000 0.816 135 L CB 1.221 43.547 42.059 0.445 0.000 1.236 135 L HN 0.547 nan 8.230 nan 0.000 0.419 136 L N 5.239 126.608 121.223 0.242 0.000 2.276 136 L HA 0.510 4.849 4.340 -0.002 0.000 0.286 136 L C -0.317 176.787 176.870 0.390 0.000 1.024 136 L CA -0.084 54.892 54.840 0.227 0.000 0.826 136 L CB 0.967 43.059 42.059 0.056 0.000 1.211 136 L HN 0.616 nan 8.230 nan 0.000 0.422 137 N N 2.540 121.456 118.700 0.360 0.000 2.400 137 N HA 0.373 5.112 4.740 -0.002 0.000 0.288 137 N C -0.547 175.123 175.510 0.267 0.000 1.024 137 N CA -0.364 52.869 53.050 0.304 0.000 0.894 137 N CB 0.734 39.404 38.487 0.306 0.000 1.173 137 N HN 0.538 nan 8.380 nan 0.000 0.487 138 N N 1.538 120.317 118.700 0.131 0.000 2.671 138 N HA -0.231 4.508 4.740 -0.002 0.000 0.261 138 N C -1.331 174.246 175.510 0.111 0.000 1.053 138 N CA 0.395 53.472 53.050 0.045 0.000 0.732 138 N CB -1.304 37.220 38.487 0.061 0.000 0.887 138 N HN 0.387 nan 8.380 nan 0.000 0.546 139 F N -0.955 119.038 119.950 0.071 0.000 2.575 139 F HA 0.840 5.366 4.527 -0.001 0.000 0.330 139 F C -0.527 175.419 175.800 0.244 0.000 1.056 139 F CA -1.350 56.665 58.000 0.025 0.000 0.964 139 F CB 1.156 39.989 39.000 -0.279 0.000 1.258 139 F HN 0.033 nan 8.300 nan 0.000 0.484 140 Y N 2.168 122.720 120.300 0.420 0.000 2.436 140 Y HA 0.498 5.049 4.550 0.001 0.000 0.327 140 Y C -2.948 173.269 175.900 0.528 0.000 1.138 140 Y CA -2.122 56.244 58.100 0.443 0.000 1.042 140 Y CB 2.400 40.994 38.460 0.224 0.000 1.302 140 Y HN 0.533 nan 8.280 nan 0.000 0.439 141 P HA 0.236 nan 4.420 nan 0.000 0.297 141 P C 0.090 177.363 177.300 -0.044 0.000 1.303 141 P CA -0.080 62.484 63.100 -0.893 0.000 0.753 141 P CB 1.243 32.560 31.700 -0.638 0.000 1.281 142 R N -0.230 120.117 120.500 -0.255 0.000 2.092 142 R HA -0.058 4.281 4.340 -0.002 0.000 0.231 142 R C 0.514 176.870 176.300 0.094 0.000 1.119 142 R CA 0.858 56.794 56.100 -0.274 0.000 0.970 142 R CB -0.277 29.570 30.300 -0.755 0.000 0.864 142 R HN 0.501 nan 8.270 nan 0.000 0.440 143 E N 1.132 121.325 120.200 -0.011 0.000 2.415 143 E HA 0.184 4.533 4.350 -0.002 0.000 0.260 143 E C -0.990 175.623 176.600 0.020 0.000 1.016 143 E CA 0.342 56.731 56.400 -0.018 0.000 0.924 143 E CB 0.989 30.647 29.700 -0.071 0.000 0.961 143 E HN 0.323 nan 8.360 nan 0.000 0.459 144 A N 3.468 126.264 122.820 -0.040 0.000 2.517 144 A HA 0.492 4.811 4.320 -0.002 0.000 0.297 144 A C -0.799 176.719 177.584 -0.111 0.000 1.050 144 A CA -0.926 51.031 52.037 -0.134 0.000 0.694 144 A CB 1.515 20.248 19.000 -0.445 0.000 1.277 144 A HN 0.489 nan 8.150 nan 0.000 0.400 145 K N 1.747 122.081 120.400 -0.111 0.000 2.235 145 K HA 0.649 4.968 4.320 -0.002 0.000 0.266 145 K C -1.350 175.176 176.600 -0.124 0.000 0.980 145 K CA -0.410 55.823 56.287 -0.090 0.000 0.849 145 K CB 1.546 34.003 32.500 -0.072 0.000 1.098 145 K HN 0.472 nan 8.250 nan 0.000 0.445 146 V N 4.652 124.497 119.914 -0.116 0.000 2.398 146 V HA 0.278 4.397 4.120 -0.002 0.000 0.286 146 V C -0.615 175.380 176.094 -0.165 0.000 1.026 146 V CA -0.707 61.479 62.300 -0.189 0.000 0.868 146 V CB 1.551 33.245 31.823 -0.214 0.000 0.982 146 V HN 0.788 nan 8.190 nan 0.000 0.443 147 Q N 3.417 123.089 119.800 -0.213 0.000 2.331 147 Q HA 0.413 4.752 4.340 -0.002 0.000 0.267 147 Q C -1.502 174.396 176.000 -0.170 0.000 1.006 147 Q CA -0.405 55.329 55.803 -0.114 0.000 0.818 147 Q CB 2.493 31.190 28.738 -0.068 0.000 1.276 147 Q HN 0.714 nan 8.270 nan 0.000 0.450 148 W N 2.552 123.854 121.300 0.004 0.000 2.365 148 W HA 0.393 5.052 4.660 -0.001 0.000 0.316 148 W C 0.077 176.580 176.519 -0.026 0.000 1.164 148 W CA -0.402 56.949 57.345 0.011 0.000 1.204 148 W CB 1.116 30.600 29.460 0.040 0.000 1.213 148 W HN 0.186 nan 8.180 nan 0.000 0.539 149 K N 2.491 123.023 120.400 0.219 0.000 2.427 149 K HA 0.643 4.962 4.320 -0.002 0.000 0.252 149 K C -1.521 175.052 176.600 -0.046 0.000 0.931 149 K CA -1.137 55.178 56.287 0.046 0.000 0.793 149 K CB 2.690 35.177 32.500 -0.020 0.000 1.211 149 K HN 0.142 nan 8.250 nan 0.000 0.426 150 V N 2.810 122.609 119.914 -0.192 0.000 2.409 150 V HA 0.091 4.210 4.120 -0.002 0.000 0.290 150 V C -0.561 175.261 176.094 -0.454 0.000 1.017 150 V CA -0.671 61.352 62.300 -0.461 0.000 0.841 150 V CB 1.309 32.838 31.823 -0.490 0.000 1.003 150 V HN 0.853 nan 8.190 nan 0.000 0.426 151 D N 4.212 124.357 120.400 -0.424 0.000 2.701 151 D HA -0.250 4.389 4.640 -0.002 0.000 0.235 151 D C 1.111 177.309 176.300 -0.170 0.000 1.155 151 D CA 1.466 55.321 54.000 -0.241 0.000 0.649 151 D CB -0.853 39.860 40.800 -0.145 0.000 1.050 151 D HN 0.974 nan 8.370 nan 0.000 0.425 152 N N -2.449 116.155 118.700 -0.160 0.000 2.828 152 N HA -0.285 4.454 4.740 -0.002 0.000 0.248 152 N C -0.183 175.272 175.510 -0.092 0.000 1.044 152 N CA 0.917 53.903 53.050 -0.105 0.000 0.851 152 N CB -0.660 37.779 38.487 -0.080 0.000 1.136 152 N HN 0.454 nan 8.380 nan 0.000 0.572 153 A N 1.121 123.869 122.820 -0.120 0.000 2.289 153 A HA 0.516 4.834 4.320 -0.002 0.000 0.298 153 A C 0.226 177.773 177.584 -0.062 0.000 1.208 153 A CA -0.414 51.567 52.037 -0.092 0.000 0.845 153 A CB 0.933 19.861 19.000 -0.119 0.000 1.125 153 A HN 0.307 nan 8.150 nan 0.000 0.517 154 L N 2.632 123.837 121.223 -0.030 0.000 2.534 154 L HA 0.099 4.438 4.340 -0.002 0.000 0.271 154 L C 0.236 177.116 176.870 0.017 0.000 1.178 154 L CA 0.742 55.584 54.840 0.004 0.000 0.907 154 L CB 0.194 42.255 42.059 0.003 0.000 1.164 154 L HN 0.665 nan 8.230 nan 0.000 0.482 155 Q N 3.209 123.047 119.800 0.062 0.000 2.299 155 Q HA 0.423 4.762 4.340 -0.002 0.000 0.246 155 Q C -0.581 175.463 176.000 0.073 0.000 0.935 155 Q CA -0.119 55.723 55.803 0.066 0.000 0.887 155 Q CB 1.613 30.416 28.738 0.109 0.000 1.223 155 Q HN 0.691 nan 8.270 nan 0.000 0.439 156 S N -0.741 114.987 115.700 0.046 0.000 2.614 156 S HA 0.534 5.003 4.470 -0.002 0.000 0.275 156 S C 0.175 174.794 174.600 0.032 0.000 1.161 156 S CA 0.322 58.548 58.200 0.044 0.000 0.969 156 S CB 0.886 64.104 63.200 0.030 0.000 1.059 156 S HN 0.850 nan 8.310 nan 0.000 0.482 157 G N 3.642 112.464 108.800 0.036 0.000 2.162 157 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 157 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 157 G C 0.044 174.952 174.900 0.014 0.000 0.976 157 G CA 0.584 45.699 45.100 0.025 0.000 0.655 157 G HN 1.118 nan 8.290 nan 0.000 0.533 158 N N -0.390 118.313 118.700 0.005 0.000 2.377 158 N HA 0.372 5.111 4.740 -0.002 0.000 0.259 158 N C 0.046 175.517 175.510 -0.065 0.000 1.332 158 N CA 0.565 53.599 53.050 -0.026 0.000 0.877 158 N CB 0.237 38.704 38.487 -0.034 0.000 1.299 158 N HN 0.973 nan 8.380 nan 0.000 0.501 159 S N -1.018 114.672 115.700 -0.016 0.000 2.569 159 S HA 0.653 5.122 4.470 -0.002 0.000 0.280 159 S C -1.001 173.636 174.600 0.062 0.000 1.111 159 S CA -0.623 57.573 58.200 -0.005 0.000 0.887 159 S CB 2.627 65.871 63.200 0.074 0.000 1.095 159 S HN 0.138 nan 8.310 nan 0.000 0.476 160 Q N 0.271 120.119 119.800 0.081 0.000 2.456 160 Q HA 0.628 4.967 4.340 -0.002 0.000 0.283 160 Q C -1.555 174.522 176.000 0.129 0.000 1.084 160 Q CA -0.757 55.099 55.803 0.087 0.000 0.801 160 Q CB 2.660 31.429 28.738 0.052 0.000 1.434 160 Q HN 0.860 nan 8.270 nan 0.000 0.419 161 E N 0.579 120.846 120.200 0.113 0.000 2.392 161 E HA 0.574 4.923 4.350 -0.002 0.000 0.279 161 E C -1.902 174.758 176.600 0.100 0.000 0.964 161 E CA -0.411 56.066 56.400 0.128 0.000 0.777 161 E CB 2.124 31.903 29.700 0.132 0.000 1.249 161 E HN 0.567 nan 8.360 nan 0.000 0.449 162 S N 1.535 117.298 115.700 0.106 0.000 2.537 162 S HA 0.614 5.082 4.470 -0.002 0.000 0.270 162 S C -1.617 173.046 174.600 0.105 0.000 1.142 162 S CA -0.646 57.607 58.200 0.089 0.000 0.870 162 S CB 1.651 64.893 63.200 0.070 0.000 1.112 162 S HN 0.284 nan 8.310 nan 0.000 0.466 163 V N 2.910 122.882 119.914 0.097 0.000 2.604 163 V HA 0.663 4.782 4.120 -0.002 0.000 0.305 163 V C 0.734 176.890 176.094 0.104 0.000 1.043 163 V CA -0.418 61.952 62.300 0.117 0.000 0.888 163 V CB 1.878 33.763 31.823 0.104 0.000 0.995 163 V HN 1.147 nan 8.190 nan 0.000 0.429 164 T N 0.927 115.544 114.554 0.106 0.000 2.813 164 T HA 0.357 4.706 4.350 -0.002 0.000 0.297 164 T C 0.041 174.816 174.700 0.124 0.000 1.036 164 T CA -0.702 61.442 62.100 0.073 0.000 1.044 164 T CB 0.718 69.599 68.868 0.021 0.000 0.993 164 T HN 0.580 nan 8.240 nan 0.000 0.535 165 E N 0.848 121.081 120.200 0.056 0.000 2.422 165 E HA 0.036 4.385 4.350 -0.002 0.000 0.260 165 E C 0.299 176.858 176.600 -0.068 0.000 1.108 165 E CA -0.186 56.246 56.400 0.052 0.000 0.943 165 E CB 0.311 30.003 29.700 -0.012 0.000 0.961 165 E HN 0.733 nan 8.360 nan 0.000 0.443 166 Q N 1.317 121.011 119.800 -0.177 0.000 2.286 166 Q HA -0.086 4.253 4.340 -0.002 0.000 0.290 166 Q C -0.535 175.290 176.000 -0.293 0.000 1.049 166 Q CA 0.126 55.609 55.803 -0.533 0.000 0.923 166 Q CB 0.424 28.889 28.738 -0.455 0.000 1.183 166 Q HN 0.318 nan 8.270 nan 0.000 0.383 167 D N 1.137 121.356 120.400 -0.303 0.000 2.425 167 D HA -0.040 4.599 4.640 -0.002 0.000 0.247 167 D C 0.870 177.084 176.300 -0.144 0.000 1.147 167 D CA 0.435 54.326 54.000 -0.182 0.000 0.879 167 D CB 0.917 41.621 40.800 -0.159 0.000 1.179 167 D HN 0.543 nan 8.370 nan 0.000 0.456 168 S N 2.765 118.406 115.700 -0.099 0.000 2.515 168 S HA -0.068 4.401 4.470 -0.002 0.000 0.231 168 S C 1.352 175.914 174.600 -0.063 0.000 0.987 168 S CA 0.636 58.794 58.200 -0.071 0.000 0.936 168 S CB 0.067 63.237 63.200 -0.049 0.000 0.766 168 S HN 0.463 nan 8.310 nan 0.000 0.528 169 K N 1.105 121.463 120.400 -0.069 0.000 2.225 169 K HA 0.106 4.425 4.320 -0.002 0.000 0.204 169 K C 1.310 177.869 176.600 -0.068 0.000 1.047 169 K CA 1.038 57.291 56.287 -0.057 0.000 0.970 169 K CB 0.070 32.543 32.500 -0.044 0.000 0.939 169 K HN 0.516 nan 8.250 nan 0.000 0.472 170 D N -1.066 119.286 120.400 -0.081 0.000 2.349 170 D HA 0.061 4.700 4.640 -0.002 0.000 0.214 170 D C -0.203 176.022 176.300 -0.126 0.000 1.063 170 D CA 0.079 54.029 54.000 -0.084 0.000 0.847 170 D CB 0.534 41.298 40.800 -0.060 0.000 0.933 170 D HN -0.074 nan 8.370 nan 0.000 0.513 171 S N -1.076 114.527 115.700 -0.161 0.000 3.476 171 S HA -0.192 4.277 4.470 -0.002 0.000 0.309 171 S C 0.542 174.985 174.600 -0.262 0.000 1.222 171 S CA 1.042 59.106 58.200 -0.227 0.000 0.922 171 S CB -2.700 60.346 63.200 -0.257 0.000 1.023 171 S HN 0.855 nan 8.310 nan 0.000 0.591 172 T N -1.473 112.935 114.554 -0.243 0.000 2.923 172 T HA 0.768 5.117 4.350 -0.002 0.000 0.281 172 T C -0.358 174.035 174.700 -0.512 0.000 0.995 172 T CA -0.660 61.303 62.100 -0.228 0.000 0.985 172 T CB 1.089 69.900 68.868 -0.095 0.000 1.114 172 T HN 0.157 nan 8.240 nan 0.000 0.548 173 Y N -0.639 119.408 120.300 -0.422 0.000 2.549 173 Y HA 0.660 5.210 4.550 0.000 0.000 0.339 173 Y C 0.529 175.961 175.900 -0.780 0.000 1.053 173 Y CA -0.832 56.907 58.100 -0.603 0.000 1.105 173 Y CB 2.542 40.520 38.460 -0.803 0.000 1.258 173 Y HN 0.735 nan 8.280 nan 0.000 0.478 174 S N 1.989 117.566 115.700 -0.206 0.000 2.568 174 S HA 0.710 5.178 4.470 -0.002 0.000 0.293 174 S C -1.628 173.087 174.600 0.191 0.000 1.089 174 S CA -0.780 57.426 58.200 0.010 0.000 0.945 174 S CB 1.683 64.912 63.200 0.049 0.000 1.077 174 S HN 0.570 nan 8.310 nan 0.000 0.485 175 L N 1.606 123.051 121.223 0.369 0.000 2.401 175 L HA 0.797 5.136 4.340 -0.002 0.000 0.266 175 L C -0.886 176.122 176.870 0.230 0.000 0.991 175 L CA -0.173 54.852 54.840 0.308 0.000 0.818 175 L CB 2.093 44.383 42.059 0.384 0.000 1.321 175 L HN 0.662 nan 8.230 nan 0.000 0.413 176 S N 2.295 118.106 115.700 0.184 0.000 2.532 176 S HA 0.663 5.132 4.470 -0.002 0.000 0.299 176 S C -1.173 173.546 174.600 0.199 0.000 1.105 176 S CA -0.379 57.931 58.200 0.185 0.000 1.018 176 S CB 1.625 64.908 63.200 0.138 0.000 1.021 176 S HN 0.672 nan 8.310 nan 0.000 0.483 177 S N 3.024 118.886 115.700 0.271 0.000 2.521 177 S HA 0.732 5.201 4.470 -0.002 0.000 0.295 177 S C -0.986 173.877 174.600 0.438 0.000 1.098 177 S CA -0.387 58.024 58.200 0.352 0.000 0.999 177 S CB 1.412 64.858 63.200 0.411 0.000 1.034 177 S HN 0.722 nan 8.310 nan 0.000 0.483 178 T N 4.638 119.351 114.554 0.265 0.000 2.792 178 T HA 0.462 4.811 4.350 -0.002 0.000 0.280 178 T C -0.867 173.741 174.700 -0.153 0.000 0.990 178 T CA -0.411 61.741 62.100 0.086 0.000 0.960 178 T CB 1.092 69.978 68.868 0.030 0.000 0.939 178 T HN 0.539 nan 8.240 nan 0.000 0.439 179 L N 3.913 124.806 121.223 -0.550 0.000 2.264 179 L HA 0.543 4.882 4.340 -0.002 0.000 0.289 179 L C -0.222 176.435 176.870 -0.355 0.000 1.044 179 L CA 0.193 54.606 54.840 -0.712 0.000 0.807 179 L CB 0.911 42.106 42.059 -1.441 0.000 1.192 179 L HN 0.580 nan 8.230 nan 0.000 0.425 180 T N 7.025 121.453 114.554 -0.211 0.000 2.758 180 T HA 0.675 5.024 4.350 -0.002 0.000 0.285 180 T C -0.353 174.300 174.700 -0.079 0.000 0.981 180 T CA -0.332 61.692 62.100 -0.128 0.000 0.965 180 T CB 0.563 69.381 68.868 -0.083 0.000 0.927 180 T HN 0.548 nan 8.240 nan 0.000 0.448 181 L N 0.735 121.930 121.223 -0.047 0.000 2.303 181 L HA 0.818 5.157 4.340 -0.002 0.000 0.256 181 L C 0.406 177.290 176.870 0.024 0.000 1.034 181 L CA -1.471 53.381 54.840 0.019 0.000 0.832 181 L CB 1.388 43.508 42.059 0.102 0.000 1.403 181 L HN 0.544 nan 8.230 nan 0.000 0.419 182 S N -0.958 114.774 115.700 0.054 0.000 2.585 182 S HA 0.161 4.629 4.470 -0.002 0.000 0.273 182 S C 0.801 175.454 174.600 0.087 0.000 1.339 182 S CA -0.406 57.824 58.200 0.050 0.000 1.028 182 S CB 1.246 64.476 63.200 0.051 0.000 0.906 182 S HN 0.829 nan 8.310 nan 0.000 0.528 183 K N 1.337 121.774 120.400 0.062 0.000 2.044 183 K HA -0.217 4.102 4.320 -0.002 0.000 0.210 183 K C 2.245 178.932 176.600 0.145 0.000 1.049 183 K CA 1.607 57.954 56.287 0.101 0.000 0.927 183 K CB -0.904 31.630 32.500 0.056 0.000 0.713 183 K HN 0.820 nan 8.250 nan 0.000 0.443 184 A N 1.519 124.396 122.820 0.095 0.000 1.902 184 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 184 A C 1.699 179.336 177.584 0.088 0.000 1.181 184 A CA 2.047 54.129 52.037 0.075 0.000 0.623 184 A CB -0.502 18.525 19.000 0.046 0.000 0.818 184 A HN 0.382 nan 8.150 nan 0.000 0.443 185 D N -1.774 118.700 120.400 0.124 0.000 2.117 185 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 185 D C 1.674 178.140 176.300 0.277 0.000 0.982 185 D CA 1.364 55.466 54.000 0.169 0.000 0.828 185 D CB -0.513 40.397 40.800 0.183 0.000 0.967 185 D HN 0.562 nan 8.370 nan 0.000 0.464 186 Y N 2.224 122.624 120.300 0.166 0.000 2.151 186 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 186 Y C 1.928 177.950 175.900 0.204 0.000 1.166 186 Y CA 1.598 59.823 58.100 0.209 0.000 1.163 186 Y CB 0.043 38.539 38.460 0.060 0.000 0.974 186 Y HN -0.058 nan 8.280 nan 0.000 0.511 187 E N -0.050 120.201 120.200 0.085 0.000 2.347 187 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 187 E C 1.837 178.389 176.600 -0.080 0.000 1.008 187 E CA 0.834 57.218 56.400 -0.027 0.000 0.852 187 E CB -0.136 29.590 29.700 0.043 0.000 0.783 187 E HN 0.547 nan 8.360 nan 0.000 0.505 188 K N -0.101 120.227 120.400 -0.120 0.000 2.296 188 K HA 0.001 4.319 4.320 -0.002 0.000 0.200 188 K C 0.747 177.085 176.600 -0.437 0.000 1.048 188 K CA 0.612 56.717 56.287 -0.303 0.000 0.966 188 K CB 0.231 32.466 32.500 -0.441 0.000 0.754 188 K HN 0.136 nan 8.250 nan 0.000 0.466 189 H N -1.124 117.927 119.070 -0.031 0.000 2.710 189 H HA 0.185 4.740 4.556 -0.002 0.000 0.361 189 H C 0.399 175.680 175.328 -0.078 0.000 1.175 189 H CA -0.396 55.595 56.048 -0.095 0.000 1.206 189 H CB 2.223 31.867 29.762 -0.196 0.000 1.750 189 H HN -0.225 nan 8.280 nan 0.000 0.553 190 K N 0.394 120.788 120.400 -0.009 0.000 2.273 190 K HA 0.179 4.498 4.320 -0.002 0.000 0.206 190 K C -0.232 176.330 176.600 -0.063 0.000 1.072 190 K CA 0.366 56.652 56.287 -0.003 0.000 0.953 190 K CB 0.591 33.081 32.500 -0.018 0.000 1.043 190 K HN 0.254 nan 8.250 nan 0.000 0.477 191 V N 2.732 122.491 119.914 -0.258 0.000 2.370 191 V HA 0.312 4.431 4.120 -0.002 0.000 0.279 191 V C -1.179 174.577 176.094 -0.564 0.000 1.029 191 V CA -0.669 61.455 62.300 -0.293 0.000 0.870 191 V CB 0.691 32.400 31.823 -0.191 0.000 0.984 191 V HN 0.105 nan 8.190 nan 0.000 0.451 192 Y N 3.024 123.044 120.300 -0.466 0.000 2.328 192 Y HA 0.744 5.293 4.550 -0.002 0.000 0.336 192 Y C 0.340 176.113 175.900 -0.212 0.000 0.960 192 Y CA -0.520 57.353 58.100 -0.378 0.000 1.134 192 Y CB 1.975 40.071 38.460 -0.606 0.000 1.166 192 Y HN 0.718 nan 8.280 nan 0.000 0.464 193 A N 2.037 124.906 122.820 0.080 0.000 2.371 193 A HA 0.635 4.954 4.320 -0.002 0.000 0.311 193 A C -1.364 176.227 177.584 0.012 0.000 1.068 193 A CA -0.708 51.352 52.037 0.037 0.000 0.744 193 A CB 1.001 19.977 19.000 -0.041 0.000 1.239 193 A HN 0.845 nan 8.150 nan 0.000 0.435 194 c N 2.285 120.788 118.600 -0.162 0.000 2.264 194 c HA 0.654 5.223 4.570 -0.002 0.000 0.324 194 c C -0.033 173.869 174.090 -0.313 0.000 1.267 194 c CA -0.305 55.730 56.329 -0.489 0.000 1.618 194 c CB -0.542 41.642 42.510 -0.543 0.000 2.278 194 c HN 0.879 nan 8.230 nan 0.000 0.499 195 E N 4.658 124.675 120.200 -0.305 0.000 2.145 195 E HA 0.585 4.934 4.350 -0.002 0.000 0.270 195 E C -1.368 175.109 176.600 -0.205 0.000 0.906 195 E CA -0.340 55.939 56.400 -0.202 0.000 0.761 195 E CB 1.403 31.019 29.700 -0.139 0.000 1.116 195 E HN 0.603 nan 8.360 nan 0.000 0.408 196 V N 4.146 123.955 119.914 -0.176 0.000 2.417 196 V HA 0.386 4.505 4.120 -0.002 0.000 0.291 196 V C -0.028 175.992 176.094 -0.123 0.000 1.024 196 V CA -0.600 61.598 62.300 -0.170 0.000 0.861 196 V CB 1.688 33.398 31.823 -0.187 0.000 0.985 196 V HN 0.835 nan 8.190 nan 0.000 0.436 197 T N 1.332 115.821 114.554 -0.109 0.000 2.863 197 T HA 0.732 5.081 4.350 -0.002 0.000 0.285 197 T C -0.854 173.826 174.700 -0.032 0.000 1.009 197 T CA -0.628 61.430 62.100 -0.069 0.000 0.989 197 T CB 1.900 70.727 68.868 -0.069 0.000 1.004 197 T HN 0.844 nan 8.240 nan 0.000 0.455 198 H N 1.031 120.018 119.070 -0.139 0.000 3.060 198 H HA 0.225 4.780 4.556 -0.002 0.000 0.330 198 H C 0.208 175.487 175.328 -0.082 0.000 1.305 198 H CA -0.464 55.497 56.048 -0.145 0.000 1.209 198 H CB 2.265 31.899 29.762 -0.213 0.000 1.913 198 H HN 0.779 nan 8.280 nan 0.000 0.534 199 Q N 1.938 121.300 119.800 -0.729 0.000 2.181 199 Q HA -0.074 4.265 4.340 -0.002 0.000 0.205 199 Q C 1.412 177.327 176.000 -0.140 0.000 0.980 199 Q CA 1.807 57.377 55.803 -0.389 0.000 0.862 199 Q CB -0.147 28.337 28.738 -0.425 0.000 0.905 199 Q HN 0.775 nan 8.270 nan 0.000 0.429 200 G N -0.204 108.631 108.800 0.058 0.000 2.920 200 G HA2 0.114 4.073 3.960 -0.002 0.000 0.208 200 G HA3 0.114 4.073 3.960 -0.002 0.000 0.208 200 G C 0.232 175.202 174.900 0.115 0.000 1.159 200 G CA -0.137 45.071 45.100 0.180 0.000 0.784 200 G HN 0.129 nan 8.290 nan 0.000 0.535 201 L N 1.202 122.473 121.223 0.080 0.000 2.305 201 L HA 0.255 4.594 4.340 -0.002 0.000 0.284 201 L C 1.495 178.365 176.870 -0.000 0.000 1.013 201 L CA -0.581 54.277 54.840 0.030 0.000 0.819 201 L CB 2.130 44.199 42.059 0.017 0.000 1.227 201 L HN 0.134 nan 8.230 nan 0.000 0.417 202 S N 0.259 115.957 115.700 -0.005 0.000 2.522 202 S HA 0.034 4.502 4.470 -0.002 0.000 0.227 202 S C 0.601 175.189 174.600 -0.020 0.000 0.986 202 S CA 0.344 58.536 58.200 -0.013 0.000 0.929 202 S CB -0.061 63.133 63.200 -0.009 0.000 0.769 202 S HN 0.711 nan 8.310 nan 0.000 0.529 203 S N -0.147 115.538 115.700 -0.024 0.000 2.565 203 S HA 0.652 5.121 4.470 -0.002 0.000 0.269 203 S C -3.534 171.042 174.600 -0.039 0.000 1.153 203 S CA -1.457 56.724 58.200 -0.031 0.000 0.835 203 S CB 0.545 63.727 63.200 -0.030 0.000 1.122 203 S HN 0.034 nan 8.310 nan 0.000 0.462 204 P HA 0.244 nan 4.420 nan 0.000 0.264 204 P C -0.948 176.312 177.300 -0.068 0.000 1.183 204 P CA -0.296 62.768 63.100 -0.061 0.000 0.763 204 P CB 0.321 31.983 31.700 -0.064 0.000 0.807 205 V N 4.112 123.976 119.914 -0.084 0.000 2.407 205 V HA 0.262 4.381 4.120 -0.002 0.000 0.278 205 V C 0.348 176.376 176.094 -0.110 0.000 1.037 205 V CA 0.093 62.336 62.300 -0.094 0.000 0.900 205 V CB 1.391 33.149 31.823 -0.107 0.000 0.983 205 V HN 0.533 nan 8.190 nan 0.000 0.459 206 T N 5.989 120.484 114.554 -0.098 0.000 2.786 206 T HA 0.448 4.797 4.350 -0.002 0.000 0.283 206 T C -0.371 174.274 174.700 -0.091 0.000 0.992 206 T CA -0.792 61.248 62.100 -0.100 0.000 0.954 206 T CB 0.931 69.751 68.868 -0.081 0.000 0.934 206 T HN 0.385 nan 8.240 nan 0.000 0.440 207 K N 2.642 122.983 120.400 -0.098 0.000 2.182 207 K HA 0.740 5.059 4.320 -0.002 0.000 0.262 207 K C -0.113 176.487 176.600 0.000 0.000 0.957 207 K CA -0.617 55.634 56.287 -0.059 0.000 0.842 207 K CB 1.890 34.343 32.500 -0.079 0.000 1.099 207 K HN 0.803 nan 8.250 nan 0.000 0.438 208 S N 1.151 116.879 115.700 0.047 0.000 2.671 208 S HA 0.843 5.312 4.470 -0.002 0.000 0.277 208 S C -0.914 173.795 174.600 0.183 0.000 1.165 208 S CA -0.923 57.320 58.200 0.071 0.000 0.822 208 S CB 1.311 64.503 63.200 -0.014 0.000 1.150 208 S HN 0.497 nan 8.310 nan 0.000 0.479 209 F N -1.070 118.963 119.950 0.138 0.000 2.668 209 F HA 0.721 5.247 4.527 -0.002 0.000 0.309 209 F C -1.640 174.264 175.800 0.173 0.000 1.117 209 F CA -1.049 57.029 58.000 0.130 0.000 0.951 209 F CB 0.946 40.024 39.000 0.130 0.000 1.323 209 F HN 0.503 nan 8.300 nan 0.000 0.451 210 N N 1.971 120.845 118.700 0.290 0.000 2.419 210 N HA 0.256 4.995 4.740 -0.002 0.000 0.277 210 N C -0.836 174.911 175.510 0.395 0.000 1.006 210 N CA -0.651 52.522 53.050 0.205 0.000 0.923 210 N CB 2.037 40.601 38.487 0.129 0.000 1.140 210 N HN 0.730 nan 8.380 nan 0.000 0.488 211 R N 1.174 121.877 120.500 0.337 0.000 2.486 211 R HA 0.033 4.372 4.340 -0.002 0.000 0.303 211 R C 0.664 177.075 176.300 0.184 0.000 0.958 211 R CA 1.060 57.337 56.100 0.296 0.000 1.077 211 R CB -0.353 29.969 30.300 0.037 0.000 0.921 211 R HN 0.853 nan 8.270 nan 0.000 0.406 212 G N 3.095 112.005 108.800 0.183 0.000 2.198 212 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.257 212 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.257 212 G C -0.311 174.651 174.900 0.104 0.000 1.042 212 G CA 0.534 45.703 45.100 0.116 0.000 0.791 212 G HN 0.683 nan 8.290 nan 0.000 0.502 213 E N 0.000 120.280 120.200 0.133 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.463 56.400 0.105 0.000 0.976 213 E CB 0.000 29.765 29.700 0.108 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440