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 3gdr_1_D DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFENR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGXXXXXXX XXXXXRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR CGQQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.037 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.523 32.500 0.039 0.000 1.064 4 A N 0.858 123.649 122.820 -0.049 0.000 2.346 4 A HA 0.457 4.777 4.320 -0.001 0.000 0.252 4 A C 0.411 177.947 177.584 -0.081 0.000 1.089 4 A CA 0.119 52.112 52.037 -0.074 0.000 0.797 4 A CB 0.036 18.981 19.000 -0.091 0.000 1.047 4 A HN 0.683 nan 8.150 nan 0.000 0.494 5 T N -1.743 112.767 114.554 -0.074 0.000 2.766 5 T HA 0.246 4.595 4.350 -0.001 0.000 0.295 5 T C 0.769 175.459 174.700 -0.016 0.000 1.024 5 T CA 0.334 62.418 62.100 -0.027 0.000 1.018 5 T CB -0.008 68.874 68.868 0.023 0.000 1.002 5 T HN 0.425 nan 8.240 nan 0.000 0.532 6 Y N 0.439 120.836 120.300 0.163 0.000 2.181 6 Y HA 0.001 4.551 4.550 -0.001 0.000 0.288 6 Y C 2.703 178.598 175.900 -0.008 0.000 1.146 6 Y CA 1.260 59.396 58.100 0.061 0.000 1.164 6 Y CB -0.724 37.890 38.460 0.256 0.000 0.982 6 Y HN 0.741 nan 8.280 nan 0.000 0.515 7 K N 0.777 121.277 120.400 0.166 0.000 2.063 7 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 7 K C 1.700 178.253 176.600 -0.079 0.000 1.048 7 K CA 2.024 58.261 56.287 -0.084 0.000 0.928 7 K CB -0.138 32.098 32.500 -0.440 0.000 0.713 7 K HN 0.405 nan 8.250 nan 0.000 0.442 8 E N -0.018 120.132 120.200 -0.083 0.000 2.106 8 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 8 E C 2.165 178.685 176.600 -0.133 0.000 0.984 8 E CA 0.986 57.330 56.400 -0.093 0.000 0.806 8 E CB 0.062 29.712 29.700 -0.084 0.000 0.750 8 E HN 0.293 nan 8.360 nan 0.000 0.458 9 R N 0.536 120.881 120.500 -0.259 0.000 2.115 9 R HA -0.015 4.325 4.340 -0.001 0.000 0.230 9 R C 2.296 178.435 176.300 -0.268 0.000 1.111 9 R CA 0.950 56.788 56.100 -0.437 0.000 0.976 9 R CB -0.196 29.456 30.300 -1.080 0.000 0.870 9 R HN 0.086 nan 8.270 nan 0.000 0.445 10 A N 1.160 123.900 122.820 -0.134 0.000 1.972 10 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 10 A C 2.260 179.904 177.584 0.101 0.000 1.169 10 A CA 1.593 53.714 52.037 0.139 0.000 0.635 10 A CB -0.402 18.711 19.000 0.188 0.000 0.810 10 A HN 0.375 nan 8.150 nan 0.000 0.446 11 A N -0.767 122.070 122.820 0.029 0.000 2.072 11 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 11 A C 2.166 179.763 177.584 0.022 0.000 1.156 11 A CA 1.978 54.029 52.037 0.023 0.000 0.701 11 A CB -0.582 18.414 19.000 -0.006 0.000 0.816 11 A HN 0.692 nan 8.150 nan 0.000 0.458 12 T N -4.494 110.067 114.554 0.012 0.000 2.971 12 T HA 0.175 4.525 4.350 -0.001 0.000 0.252 12 T C 0.635 175.342 174.700 0.012 0.000 1.022 12 T CA 0.059 62.155 62.100 -0.007 0.000 0.980 12 T CB -0.525 68.312 68.868 -0.052 0.000 1.044 12 T HN 0.441 nan 8.240 nan 0.000 0.501 13 H N 4.000 123.081 119.070 0.018 0.000 3.001 13 H HA 0.184 4.740 4.556 -0.001 0.000 0.334 13 H C -1.002 174.364 175.328 0.064 0.000 1.034 13 H CA -0.824 55.265 56.048 0.069 0.000 1.420 13 H CB 1.111 30.992 29.762 0.199 0.000 1.405 13 H HN 0.029 nan 8.280 nan 0.000 0.593 14 P HA -0.077 nan 4.420 nan 0.000 0.229 14 P C -0.006 177.402 177.300 0.179 0.000 1.160 14 P CA 0.497 63.602 63.100 0.008 0.000 0.777 14 P CB 0.497 32.141 31.700 -0.094 0.000 0.814 15 S N 0.475 116.450 115.700 0.459 0.000 2.438 15 S HA 0.364 4.834 4.470 -0.001 0.000 0.293 15 S C -1.758 172.971 174.600 0.215 0.000 1.141 15 S CA -1.730 56.667 58.200 0.328 0.000 1.080 15 S CB 1.104 64.492 63.200 0.312 0.000 0.978 15 S HN -0.200 nan 8.310 nan 0.000 0.479 16 P HA -0.095 nan 4.420 nan 0.000 0.216 16 P C 1.375 178.708 177.300 0.054 0.000 1.150 16 P CA 0.733 63.890 63.100 0.095 0.000 0.837 16 P CB 0.078 31.826 31.700 0.080 0.000 0.786 17 V N -0.103 119.829 119.914 0.029 0.000 2.427 17 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 17 V C 2.429 178.455 176.094 -0.113 0.000 1.051 17 V CA 2.064 64.346 62.300 -0.029 0.000 1.048 17 V CB -1.787 30.011 31.823 -0.041 0.000 0.666 17 V HN 0.095 nan 8.190 nan 0.000 0.456 18 A N 0.319 123.034 122.820 -0.174 0.000 1.898 18 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 18 A C 2.443 179.919 177.584 -0.181 0.000 1.181 18 A CA 1.935 53.733 52.037 -0.398 0.000 0.620 18 A CB -0.797 17.724 19.000 -0.799 0.000 0.819 18 A HN 0.549 nan 8.150 nan 0.000 0.442 19 A N -0.102 122.752 122.820 0.058 0.000 1.933 19 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 19 A C 2.121 179.787 177.584 0.137 0.000 1.175 19 A CA 2.112 54.277 52.037 0.213 0.000 0.628 19 A CB -0.452 18.658 19.000 0.183 0.000 0.814 19 A HN 0.574 nan 8.150 nan 0.000 0.444 20 K N -0.837 119.593 120.400 0.050 0.000 2.057 20 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 20 K C 1.876 178.478 176.600 0.005 0.000 1.050 20 K CA 1.428 57.736 56.287 0.034 0.000 0.935 20 K CB -0.273 32.236 32.500 0.015 0.000 0.715 20 K HN 0.322 nan 8.250 nan 0.000 0.439 21 L N 0.468 121.636 121.223 -0.092 0.000 2.027 21 L HA -0.066 4.274 4.340 -0.001 0.000 0.206 21 L C 1.818 178.605 176.870 -0.139 0.000 1.074 21 L CA 1.665 56.401 54.840 -0.174 0.000 0.745 21 L CB -0.626 41.222 42.059 -0.351 0.000 0.898 21 L HN 0.123 nan 8.230 nan 0.000 0.433 22 F N 0.114 120.031 119.950 -0.054 0.000 2.161 22 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 22 F C 2.376 178.219 175.800 0.072 0.000 1.089 22 F CA 1.653 59.646 58.000 -0.012 0.000 1.282 22 F CB -1.090 37.943 39.000 0.055 0.000 1.010 22 F HN 0.264 nan 8.300 nan 0.000 0.485 23 N N 0.185 119.040 118.700 0.257 0.000 2.142 23 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 23 N C 1.935 177.556 175.510 0.185 0.000 1.023 23 N CA 0.903 54.089 53.050 0.227 0.000 0.852 23 N CB -0.246 38.338 38.487 0.162 0.000 0.998 23 N HN 0.159 nan 8.380 nan 0.000 0.424 24 I N 0.154 120.786 120.570 0.103 0.000 2.179 24 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 24 I C 1.945 178.083 176.117 0.036 0.000 1.088 24 I CA 1.088 62.423 61.300 0.059 0.000 1.357 24 I CB -0.190 37.832 38.000 0.036 0.000 1.051 24 I HN 0.213 nan 8.210 nan 0.000 0.409 25 M N -0.571 119.043 119.600 0.023 0.000 2.080 25 M HA -0.266 4.214 4.480 -0.001 0.000 0.260 25 M C 2.458 178.840 176.300 0.137 0.000 1.068 25 M CA 1.996 57.285 55.300 -0.019 0.000 1.109 25 M CB -0.768 31.668 32.600 -0.272 0.000 1.342 25 M HN 0.270 nan 8.290 nan 0.000 0.405 26 H N 0.512 119.718 119.070 0.226 0.000 2.321 26 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 26 H C 1.761 177.171 175.328 0.137 0.000 1.087 26 H CA 2.168 58.421 56.048 0.342 0.000 1.319 26 H CB -0.007 29.951 29.762 0.326 0.000 1.379 26 H HN 0.405 nan 8.280 nan 0.000 0.501 27 E N 0.087 120.246 120.200 -0.070 0.000 2.106 27 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 27 E C 1.630 178.111 176.600 -0.198 0.000 0.984 27 E CA 1.125 57.434 56.400 -0.151 0.000 0.806 27 E CB 0.085 29.791 29.700 0.010 0.000 0.750 27 E HN 0.507 nan 8.360 nan 0.000 0.458 28 K N 0.383 120.671 120.400 -0.186 0.000 2.404 28 K HA 0.066 4.386 4.320 -0.001 0.000 0.194 28 K C -0.325 176.019 176.600 -0.426 0.000 1.023 28 K CA 0.002 56.161 56.287 -0.213 0.000 1.094 28 K CB 0.449 32.887 32.500 -0.102 0.000 0.841 28 K HN 0.049 nan 8.250 nan 0.000 0.523 29 Q N 0.897 120.249 119.800 -0.746 0.000 2.443 29 Q HA -0.194 4.146 4.340 -0.001 0.000 0.337 29 Q C -0.595 174.708 176.000 -1.162 0.000 1.401 29 Q CA 0.737 55.474 55.803 -1.777 0.000 0.943 29 Q CB -1.727 26.116 28.738 -1.492 0.000 1.177 29 Q HN 0.238 nan 8.270 nan 0.000 0.394 30 T N -0.101 114.162 114.554 -0.486 0.000 2.982 30 T HA 0.522 4.872 4.350 -0.001 0.000 0.321 30 T C -0.697 174.071 174.700 0.114 0.000 1.229 30 T CA -0.358 61.730 62.100 -0.020 0.000 1.044 30 T CB 0.942 69.769 68.868 -0.067 0.000 1.184 30 T HN 0.397 nan 8.240 nan 0.000 0.477 31 N N 3.524 122.337 118.700 0.190 0.000 2.299 31 N HA 0.244 4.984 4.740 -0.001 0.000 0.246 31 N C -0.611 174.939 175.510 0.066 0.000 1.254 31 N CA -0.499 52.586 53.050 0.058 0.000 0.879 31 N CB 0.162 38.721 38.487 0.119 0.000 1.214 31 N HN 0.388 nan 8.380 nan 0.000 0.510 32 L N 0.659 121.924 121.223 0.069 0.000 2.276 32 L HA 0.517 4.857 4.340 -0.001 0.000 0.286 32 L C -0.913 175.963 176.870 0.010 0.000 1.061 32 L CA -0.529 54.346 54.840 0.058 0.000 0.807 32 L CB 0.763 42.866 42.059 0.073 0.000 1.177 32 L HN 0.222 nan 8.230 nan 0.000 0.429 33 C N 4.973 124.283 119.300 0.016 0.000 2.322 33 C HA 0.808 5.268 4.460 -0.001 0.000 0.324 33 C C 0.419 175.405 174.990 -0.006 0.000 1.284 33 C CA -0.906 58.121 59.018 0.014 0.000 1.606 33 C CB 0.453 28.232 27.740 0.065 0.000 2.251 33 C HN 0.960 nan 8.230 nan 0.000 0.502 34 A N 2.965 125.759 122.820 -0.043 0.000 2.260 34 A HA 0.603 4.923 4.320 -0.001 0.000 0.308 34 A C 0.147 177.733 177.584 0.003 0.000 1.254 34 A CA 0.021 52.031 52.037 -0.046 0.000 0.874 34 A CB 0.566 19.503 19.000 -0.104 0.000 1.153 34 A HN 0.811 nan 8.150 nan 0.000 0.527 35 S N 3.289 119.023 115.700 0.057 0.000 2.434 35 S HA 0.507 4.976 4.470 -0.001 0.000 0.318 35 S C -0.529 174.164 174.600 0.155 0.000 1.062 35 S CA -0.493 57.788 58.200 0.134 0.000 1.116 35 S CB -0.618 62.669 63.200 0.145 0.000 0.977 35 S HN 0.553 nan 8.310 nan 0.000 0.480 36 L N 5.668 126.946 121.223 0.090 0.000 2.297 36 L HA 0.420 4.760 4.340 -0.001 0.000 0.277 36 L C -0.258 176.548 176.870 -0.107 0.000 1.040 36 L CA -0.699 54.086 54.840 -0.093 0.000 0.867 36 L CB 0.823 42.728 42.059 -0.256 0.000 1.244 36 L HN 0.607 nan 8.230 nan 0.000 0.433 37 D N 3.339 123.598 120.400 -0.235 0.000 2.638 37 D HA 0.241 4.881 4.640 -0.001 0.000 0.245 37 D C 0.039 176.252 176.300 -0.144 0.000 1.176 37 D CA -0.294 53.475 54.000 -0.384 0.000 0.996 37 D CB 0.742 41.109 40.800 -0.722 0.000 1.012 37 D HN 0.189 nan 8.370 nan 0.000 0.515 38 V N -1.177 118.660 119.914 -0.128 0.000 3.096 38 V HA 0.483 4.603 4.120 -0.001 0.000 0.319 38 V C 1.549 177.617 176.094 -0.043 0.000 1.082 38 V CA -1.140 61.104 62.300 -0.093 0.000 1.022 38 V CB 2.145 33.865 31.823 -0.173 0.000 1.103 38 V HN 0.253 nan 8.190 nan 0.000 0.455 39 R N 0.330 120.816 120.500 -0.023 0.000 2.127 39 R HA 0.102 4.442 4.340 -0.001 0.000 0.217 39 R C 0.804 177.109 176.300 0.009 0.000 1.074 39 R CA 1.224 57.323 56.100 -0.001 0.000 0.991 39 R CB 0.049 30.351 30.300 0.003 0.000 0.895 39 R HN 1.012 nan 8.270 nan 0.000 0.450 40 T N -3.727 110.822 114.554 -0.008 0.000 2.908 40 T HA 0.244 4.593 4.350 -0.001 0.000 0.290 40 T C 0.729 175.419 174.700 -0.017 0.000 1.034 40 T CA -0.782 61.315 62.100 -0.004 0.000 1.010 40 T CB 1.997 70.858 68.868 -0.012 0.000 1.068 40 T HN -0.133 nan 8.240 nan 0.000 0.481 41 T N 0.820 115.367 114.554 -0.013 0.000 2.788 41 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 41 T C 1.807 176.480 174.700 -0.045 0.000 1.044 41 T CA 1.417 63.498 62.100 -0.032 0.000 1.139 41 T CB -0.288 68.548 68.868 -0.053 0.000 0.867 41 T HN 0.724 nan 8.240 nan 0.000 0.454 42 K N 0.930 121.306 120.400 -0.040 0.000 2.032 42 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 42 K C 2.245 178.815 176.600 -0.051 0.000 1.048 42 K CA 1.564 57.827 56.287 -0.040 0.000 0.927 42 K CB -0.022 32.460 32.500 -0.031 0.000 0.712 42 K HN 0.425 nan 8.250 nan 0.000 0.441 43 E N 0.442 120.606 120.200 -0.061 0.000 2.077 43 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 43 E C 2.011 178.533 176.600 -0.131 0.000 0.989 43 E CA 1.020 57.365 56.400 -0.091 0.000 0.800 43 E CB -0.115 29.526 29.700 -0.098 0.000 0.746 43 E HN 0.179 nan 8.360 nan 0.000 0.452 44 L N 1.157 122.310 121.223 -0.118 0.000 1.989 44 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 44 L C 2.083 178.895 176.870 -0.097 0.000 1.071 44 L CA 1.654 56.418 54.840 -0.127 0.000 0.749 44 L CB -0.408 41.604 42.059 -0.078 0.000 0.890 44 L HN 0.120 nan 8.230 nan 0.000 0.431 45 L N -0.497 120.688 121.223 -0.062 0.000 2.083 45 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 45 L C 2.621 179.470 176.870 -0.036 0.000 1.083 45 L CA 1.755 56.575 54.840 -0.033 0.000 0.752 45 L CB -0.803 41.241 42.059 -0.025 0.000 0.899 45 L HN 0.514 nan 8.230 nan 0.000 0.433 46 E N 0.966 121.134 120.200 -0.053 0.000 2.058 46 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 46 E C 2.343 178.897 176.600 -0.076 0.000 0.997 46 E CA 1.339 57.709 56.400 -0.050 0.000 0.801 46 E CB -0.080 29.589 29.700 -0.052 0.000 0.746 46 E HN 0.482 nan 8.360 nan 0.000 0.450 47 L N 0.569 121.719 121.223 -0.123 0.000 2.056 47 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 47 L C 2.644 179.418 176.870 -0.161 0.000 1.078 47 L CA 0.685 55.429 54.840 -0.161 0.000 0.749 47 L CB -0.266 41.624 42.059 -0.282 0.000 0.901 47 L HN 0.101 nan 8.230 nan 0.000 0.433 48 V N -0.136 119.694 119.914 -0.140 0.000 2.490 48 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 48 V C 2.470 178.482 176.094 -0.137 0.000 1.061 48 V CA 1.835 64.047 62.300 -0.146 0.000 1.064 48 V CB -0.404 31.401 31.823 -0.031 0.000 0.670 48 V HN 0.444 nan 8.190 nan 0.000 0.461 49 E N 1.088 121.247 120.200 -0.069 0.000 2.077 49 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 49 E C 2.113 178.579 176.600 -0.224 0.000 0.989 49 E CA 1.746 58.112 56.400 -0.056 0.000 0.800 49 E CB -0.428 29.293 29.700 0.035 0.000 0.746 49 E HN 0.513 nan 8.360 nan 0.000 0.452 50 A N -0.084 122.640 122.820 -0.161 0.000 1.968 50 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 50 A C 2.134 179.595 177.584 -0.204 0.000 1.169 50 A CA 1.082 53.028 52.037 -0.151 0.000 0.638 50 A CB -0.344 18.606 19.000 -0.084 0.000 0.812 50 A HN 0.333 nan 8.150 nan 0.000 0.446 51 L N -1.198 119.881 121.223 -0.241 0.000 2.477 51 L HA 0.119 4.458 4.340 -0.001 0.000 0.220 51 L C 2.630 179.293 176.870 -0.346 0.000 1.106 51 L CA 0.414 55.106 54.840 -0.246 0.000 0.851 51 L CB -0.454 41.472 42.059 -0.222 0.000 0.994 51 L HN 0.440 nan 8.230 nan 0.000 0.462 52 G N 1.942 110.443 108.800 -0.499 0.000 2.574 52 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 52 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 52 G C -0.757 174.016 174.900 -0.212 0.000 1.173 52 G CA 1.071 45.889 45.100 -0.469 0.000 0.772 52 G HN 0.304 nan 8.290 nan 0.000 0.585 53 P HA -0.001 nan 4.420 nan 0.000 0.222 53 P C 1.530 178.815 177.300 -0.025 0.000 1.147 53 P CA 1.112 64.204 63.100 -0.014 0.000 0.790 53 P CB 0.163 31.856 31.700 -0.013 0.000 0.780 54 K N -0.737 119.615 120.400 -0.080 0.000 2.358 54 K HA 0.228 4.547 4.320 -0.001 0.000 0.197 54 K C 1.128 177.696 176.600 -0.054 0.000 1.025 54 K CA 0.054 56.307 56.287 -0.057 0.000 1.104 54 K CB 0.185 32.658 32.500 -0.046 0.000 0.855 54 K HN 0.345 nan 8.250 nan 0.000 0.531 55 I N -2.754 117.769 120.570 -0.079 0.000 2.797 55 I HA 0.307 4.477 4.170 -0.001 0.000 0.307 55 I C 1.192 177.307 176.117 -0.002 0.000 1.033 55 I CA -1.080 60.173 61.300 -0.079 0.000 1.071 55 I CB 1.918 39.798 38.000 -0.200 0.000 1.255 55 I HN -0.098 nan 8.210 nan 0.000 0.445 56 C N 2.418 121.721 119.300 0.004 0.000 3.019 56 C HA 0.648 5.108 4.460 -0.001 0.000 0.295 56 C C 0.079 175.124 174.990 0.093 0.000 1.256 56 C CA -0.201 58.844 59.018 0.044 0.000 1.706 56 C CB -0.396 27.322 27.740 -0.037 0.000 2.153 56 C HN 0.740 nan 8.230 nan 0.000 0.618 57 L N 0.614 121.866 121.223 0.048 0.000 2.513 57 L HA 0.747 5.087 4.340 -0.001 0.000 0.261 57 L C -1.495 175.391 176.870 0.026 0.000 0.945 57 L CA -0.602 54.296 54.840 0.097 0.000 0.848 57 L CB 1.961 44.063 42.059 0.071 0.000 1.334 57 L HN 0.224 nan 8.230 nan 0.000 0.407 58 L N 4.107 125.379 121.223 0.083 0.000 2.305 58 L HA 0.559 4.899 4.340 -0.001 0.000 0.284 58 L C -0.664 176.262 176.870 0.092 0.000 1.013 58 L CA -0.140 54.696 54.840 -0.006 0.000 0.819 58 L CB 1.116 43.133 42.059 -0.069 0.000 1.227 58 L HN 0.692 nan 8.230 nan 0.000 0.417 59 K N 3.877 124.289 120.400 0.020 0.000 2.264 59 K HA 0.412 4.731 4.320 -0.001 0.000 0.277 59 K C -0.375 176.133 176.600 -0.154 0.000 1.067 59 K CA -0.327 55.860 56.287 -0.166 0.000 0.900 59 K CB 0.543 32.879 32.500 -0.272 0.000 1.124 59 K HN 0.818 nan 8.250 nan 0.000 0.469 60 T N 1.161 115.614 114.554 -0.169 0.000 2.902 60 T HA 0.288 4.637 4.350 -0.001 0.000 0.280 60 T C -0.262 174.245 174.700 -0.320 0.000 0.992 60 T CA -0.601 61.471 62.100 -0.047 0.000 1.015 60 T CB 0.901 69.848 68.868 0.132 0.000 1.044 60 T HN 0.643 nan 8.240 nan 0.000 0.520 61 H N 0.461 119.489 119.070 -0.071 0.000 2.429 61 H HA 0.344 4.899 4.556 -0.001 0.000 0.231 61 H C 1.170 176.436 175.328 -0.104 0.000 1.416 61 H CA -0.529 55.451 56.048 -0.113 0.000 1.443 61 H CB 0.331 30.030 29.762 -0.104 0.000 1.591 61 H HN 0.534 nan 8.280 nan 0.000 0.507 62 V N -1.957 117.913 119.914 -0.074 0.000 2.594 62 V HA -0.176 3.944 4.120 -0.001 0.000 0.253 62 V C 1.475 177.385 176.094 -0.307 0.000 1.069 62 V CA 1.706 63.905 62.300 -0.168 0.000 1.082 62 V CB 0.158 31.765 31.823 -0.361 0.000 0.680 62 V HN 0.439 nan 8.190 nan 0.000 0.469 63 D N 1.332 121.521 120.400 -0.353 0.000 2.310 63 D HA -0.013 4.627 4.640 -0.001 0.000 0.212 63 D C 1.840 178.097 176.300 -0.072 0.000 0.965 63 D CA 1.920 55.753 54.000 -0.279 0.000 0.879 63 D CB 0.064 40.715 40.800 -0.249 0.000 0.921 63 D HN 0.802 nan 8.370 nan 0.000 0.510 64 I N -2.620 117.935 120.570 -0.024 0.000 4.018 64 I HA 0.173 4.342 4.170 -0.001 0.000 0.337 64 I C 0.365 176.506 176.117 0.041 0.000 1.327 64 I CA -0.262 61.045 61.300 0.011 0.000 1.100 64 I CB 0.128 38.128 38.000 -0.001 0.000 1.025 64 I HN -0.271 nan 8.210 nan 0.000 0.396 65 L N 2.446 123.713 121.223 0.074 0.000 2.416 65 L HA 0.144 4.483 4.340 -0.001 0.000 0.272 65 L C 1.735 178.684 176.870 0.132 0.000 1.161 65 L CA 0.113 55.022 54.840 0.115 0.000 0.845 65 L CB 1.516 43.694 42.059 0.199 0.000 1.119 65 L HN 0.350 nan 8.230 nan 0.000 0.464 66 T N -3.151 111.461 114.554 0.095 0.000 3.054 66 T HA -0.006 4.343 4.350 -0.001 0.000 0.259 66 T C 0.482 175.238 174.700 0.093 0.000 1.092 66 T CA 0.396 62.547 62.100 0.084 0.000 1.121 66 T CB -0.113 68.784 68.868 0.049 0.000 0.912 66 T HN 0.686 nan 8.240 nan 0.000 0.489 67 D N 0.312 120.770 120.400 0.098 0.000 2.957 67 D HA 0.228 4.867 4.640 -0.001 0.000 0.352 67 D C -0.454 175.894 176.300 0.080 0.000 1.352 67 D CA -1.054 52.988 54.000 0.070 0.000 0.831 67 D CB -1.088 39.723 40.800 0.019 0.000 1.147 67 D HN 0.385 nan 8.370 nan 0.000 0.467 68 F N 2.384 122.356 119.950 0.038 0.000 2.471 68 F HA 0.443 4.970 4.527 -0.001 0.000 0.353 68 F C 0.122 175.913 175.800 -0.015 0.000 1.113 68 F CA 0.143 58.168 58.000 0.042 0.000 1.262 68 F CB 0.803 39.917 39.000 0.190 0.000 1.146 68 F HN 0.145 nan 8.300 nan 0.000 0.578 69 S N 6.264 121.305 115.700 -1.099 0.000 2.552 69 S HA 0.307 4.776 4.470 -0.001 0.000 0.272 69 S C 0.075 174.129 174.600 -0.910 0.000 1.150 69 S CA -1.040 56.707 58.200 -0.755 0.000 0.849 69 S CB 1.403 64.406 63.200 -0.328 0.000 1.113 69 S HN 0.644 nan 8.310 nan 0.000 0.458 70 M N 1.267 120.566 119.600 -0.502 0.000 2.175 70 M HA 0.025 4.504 4.480 -0.001 0.000 0.264 70 M C 1.712 177.851 176.300 -0.268 0.000 1.063 70 M CA 1.572 56.676 55.300 -0.326 0.000 1.119 70 M CB -1.421 31.118 32.600 -0.100 0.000 1.377 70 M HN 0.787 nan 8.290 nan 0.000 0.415 71 E N -0.531 119.538 120.200 -0.219 0.000 2.112 71 E HA 0.019 4.368 4.350 -0.001 0.000 0.190 71 E C 2.105 178.600 176.600 -0.175 0.000 0.979 71 E CA 1.289 57.593 56.400 -0.160 0.000 0.814 71 E CB -0.250 29.382 29.700 -0.114 0.000 0.762 71 E HN 0.544 nan 8.360 nan 0.000 0.460 72 G N -0.075 108.593 108.800 -0.220 0.000 2.662 72 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.212 72 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.212 72 G C 1.414 176.179 174.900 -0.225 0.000 1.141 72 G CA 0.775 45.760 45.100 -0.191 0.000 0.797 72 G HN 0.175 nan 8.290 nan 0.000 0.531 73 T N 0.094 114.435 114.554 -0.355 0.000 3.205 73 T HA 0.063 4.412 4.350 -0.001 0.000 0.238 73 T C 2.457 176.948 174.700 -0.349 0.000 0.974 73 T CA 0.627 62.514 62.100 -0.354 0.000 1.246 73 T CB -0.225 68.342 68.868 -0.502 0.000 1.007 73 T HN -0.065 nan 8.240 nan 0.000 0.414 74 V N 2.428 122.051 119.914 -0.485 0.000 2.287 74 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 74 V C 2.558 178.511 176.094 -0.235 0.000 1.053 74 V CA 1.880 63.909 62.300 -0.452 0.000 1.027 74 V CB -0.614 30.890 31.823 -0.532 0.000 0.646 74 V HN 0.416 nan 8.190 nan 0.000 0.447 75 K N 0.738 121.026 120.400 -0.187 0.000 1.987 75 K HA -0.183 4.137 4.320 -0.001 0.000 0.216 75 K C 0.005 176.554 176.600 -0.086 0.000 1.051 75 K CA 2.225 58.447 56.287 -0.109 0.000 0.942 75 K CB -1.254 31.186 32.500 -0.099 0.000 0.722 75 K HN 0.440 nan 8.250 nan 0.000 0.444 76 P HA -0.159 nan 4.420 nan 0.000 0.220 76 P C 1.513 178.797 177.300 -0.027 0.000 1.148 76 P CA 0.918 63.986 63.100 -0.053 0.000 0.803 76 P CB 0.029 31.697 31.700 -0.054 0.000 0.782 77 L N 0.194 121.387 121.223 -0.051 0.000 2.056 77 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 77 L C 2.484 179.363 176.870 0.016 0.000 1.078 77 L CA 2.036 56.878 54.840 0.003 0.000 0.749 77 L CB -1.285 40.738 42.059 -0.060 0.000 0.901 77 L HN -0.238 nan 8.230 nan 0.000 0.433 78 K N -0.458 119.929 120.400 -0.021 0.000 2.097 78 K HA -0.036 4.284 4.320 -0.001 0.000 0.206 78 K C 2.051 178.618 176.600 -0.056 0.000 1.049 78 K CA 1.359 57.636 56.287 -0.017 0.000 0.933 78 K CB -0.549 31.952 32.500 0.002 0.000 0.717 78 K HN 0.424 nan 8.250 nan 0.000 0.442 79 A N 0.273 123.066 122.820 -0.045 0.000 1.898 79 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 79 A C 2.133 179.678 177.584 -0.064 0.000 1.181 79 A CA 1.320 53.324 52.037 -0.055 0.000 0.620 79 A CB -0.605 18.371 19.000 -0.040 0.000 0.819 79 A HN 0.245 nan 8.150 nan 0.000 0.442 80 L N -0.676 120.548 121.223 0.001 0.000 2.046 80 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 80 L C 2.937 179.726 176.870 -0.134 0.000 1.077 80 L CA 1.511 56.421 54.840 0.117 0.000 0.747 80 L CB -0.452 41.796 42.059 0.315 0.000 0.896 80 L HN 0.513 nan 8.230 nan 0.000 0.432 81 S N -0.258 115.174 115.700 -0.447 0.000 2.383 81 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 81 S C 2.066 176.297 174.600 -0.616 0.000 1.030 81 S CA 1.389 58.918 58.200 -1.119 0.000 1.002 81 S CB -0.074 62.791 63.200 -0.558 0.000 0.829 81 S HN 0.440 nan 8.310 nan 0.000 0.467 82 A N 1.170 123.806 122.820 -0.306 0.000 1.897 82 A HA 0.035 4.355 4.320 -0.001 0.000 0.215 82 A C 2.145 179.618 177.584 -0.185 0.000 1.181 82 A CA 1.587 53.507 52.037 -0.195 0.000 0.620 82 A CB -0.667 18.257 19.000 -0.126 0.000 0.821 82 A HN 0.631 nan 8.150 nan 0.000 0.443 83 K N -1.717 118.557 120.400 -0.211 0.000 2.026 83 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 83 K C 1.284 177.673 176.600 -0.351 0.000 1.048 83 K CA 1.725 57.828 56.287 -0.306 0.000 0.929 83 K CB -0.253 31.996 32.500 -0.419 0.000 0.713 83 K HN 0.522 nan 8.250 nan 0.000 0.439 84 Y N 0.244 120.525 120.300 -0.032 0.000 2.457 84 Y HA 0.151 4.701 4.550 -0.001 0.000 0.263 84 Y C -0.051 175.889 175.900 0.066 0.000 1.164 84 Y CA -0.106 58.042 58.100 0.081 0.000 1.274 84 Y CB 0.132 38.769 38.460 0.296 0.000 1.097 84 Y HN 0.211 nan 8.280 nan 0.000 0.523 85 N N 1.016 119.719 118.700 0.004 0.000 2.573 85 N HA -0.214 4.525 4.740 -0.001 0.000 0.275 85 N C -1.485 174.085 175.510 0.099 0.000 1.208 85 N CA 0.792 53.832 53.050 -0.017 0.000 0.688 85 N CB -1.427 37.080 38.487 0.034 0.000 0.882 85 N HN 0.349 nan 8.380 nan 0.000 0.548 86 F N -0.600 119.389 119.950 0.066 0.000 2.668 86 F HA 0.709 5.235 4.527 -0.001 0.000 0.309 86 F C -0.808 175.024 175.800 0.054 0.000 1.117 86 F CA -1.330 56.698 58.000 0.047 0.000 0.951 86 F CB 0.888 39.917 39.000 0.049 0.000 1.323 86 F HN -0.054 nan 8.300 nan 0.000 0.451 87 L N 2.165 123.572 121.223 0.307 0.000 2.400 87 L HA 0.607 4.947 4.340 -0.001 0.000 0.264 87 L C -0.592 176.487 176.870 0.349 0.000 1.061 87 L CA -1.202 53.766 54.840 0.213 0.000 0.799 87 L CB 1.633 43.752 42.059 0.101 0.000 1.240 87 L HN 0.604 nan 8.230 nan 0.000 0.461 88 L N 1.475 122.871 121.223 0.289 0.000 2.307 88 L HA 0.426 4.765 4.340 -0.001 0.000 0.284 88 L C -1.063 176.008 176.870 0.335 0.000 1.023 88 L CA -0.338 54.717 54.840 0.357 0.000 0.810 88 L CB 1.695 44.015 42.059 0.436 0.000 1.231 88 L HN 0.333 nan 8.230 nan 0.000 0.423 89 F N 3.496 123.518 119.950 0.119 0.000 2.577 89 F HA 0.435 4.962 4.527 -0.001 0.000 0.344 89 F C -0.231 175.572 175.800 0.005 0.000 1.145 89 F CA -1.278 56.736 58.000 0.023 0.000 0.996 89 F CB 1.281 40.269 39.000 -0.019 0.000 1.248 89 F HN 0.416 nan 8.300 nan 0.000 0.447 90 E N 3.817 124.027 120.200 0.016 0.000 2.283 90 E HA 0.177 4.527 4.350 -0.001 0.000 0.278 90 E C 0.698 177.001 176.600 -0.495 0.000 1.027 90 E CA 0.104 56.377 56.400 -0.211 0.000 0.843 90 E CB 1.133 30.770 29.700 -0.105 0.000 1.062 90 E HN 0.706 nan 8.360 nan 0.000 0.401 91 N N 3.688 121.991 118.700 -0.662 0.000 2.104 91 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 91 N C 0.122 175.375 175.510 -0.428 0.000 1.024 91 N CA 0.781 53.431 53.050 -0.667 0.000 0.853 91 N CB -0.013 38.024 38.487 -0.750 0.000 1.008 91 N HN 0.450 nan 8.380 nan 0.000 0.424 92 R N 1.319 121.561 120.500 -0.430 0.000 2.912 92 R HA -0.119 4.221 4.340 -0.001 0.000 0.308 92 R C -0.709 175.186 176.300 -0.675 0.000 0.787 92 R CA 0.669 56.428 56.100 -0.569 0.000 1.117 92 R CB -0.083 29.770 30.300 -0.746 0.000 0.893 92 R HN 0.238 nan 8.270 nan 0.000 0.401 93 K N 5.994 126.121 120.400 -0.454 0.000 2.150 93 K HA 0.072 4.391 4.320 -0.001 0.000 0.261 93 K C -0.630 175.823 176.600 -0.245 0.000 1.127 93 K CA -0.240 55.849 56.287 -0.330 0.000 0.989 93 K CB 0.273 32.656 32.500 -0.195 0.000 1.475 93 K HN 0.309 nan 8.250 nan 0.000 0.391 94 F N 1.414 121.342 119.950 -0.036 0.000 2.607 94 F HA -0.010 4.517 4.527 -0.001 0.000 0.374 94 F C 1.173 177.024 175.800 0.085 0.000 1.104 94 F CA 0.133 58.136 58.000 0.006 0.000 1.296 94 F CB 0.612 39.579 39.000 -0.055 0.000 1.085 94 F HN 0.493 nan 8.300 nan 0.000 0.584 95 A N 2.371 125.353 122.820 0.270 0.000 3.165 95 A HA 0.382 4.702 4.320 -0.001 0.000 0.212 95 A C -0.724 176.946 177.584 0.144 0.000 0.935 95 A CA -0.332 51.834 52.037 0.215 0.000 1.100 95 A CB -0.166 18.950 19.000 0.194 0.000 1.260 95 A HN 0.641 nan 8.150 nan 0.000 0.532 96 D N -0.308 120.177 120.400 0.143 0.000 2.759 96 D HA 0.646 5.285 4.640 -0.001 0.000 0.321 96 D C -0.696 175.648 176.300 0.074 0.000 1.267 96 D CA 0.016 54.074 54.000 0.097 0.000 0.933 96 D CB 2.203 43.062 40.800 0.099 0.000 1.431 96 D HN 0.477 nan 8.370 nan 0.000 0.504 97 I N -3.125 117.476 120.570 0.052 0.000 3.457 97 I HA 0.856 5.025 4.170 -0.001 0.000 0.307 97 I C 0.848 176.981 176.117 0.026 0.000 1.138 97 I CA -0.351 60.968 61.300 0.032 0.000 0.974 97 I CB 1.350 39.366 38.000 0.027 0.000 1.324 97 I HN 0.604 nan 8.210 nan 0.000 0.485 98 G N 1.947 110.756 108.800 0.014 0.000 2.641 98 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 98 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 98 G C 0.230 175.139 174.900 0.013 0.000 1.315 98 G CA 0.584 45.691 45.100 0.012 0.000 0.907 98 G HN 0.899 nan 8.290 nan 0.000 0.572 99 N N -0.283 118.426 118.700 0.015 0.000 2.205 99 N HA -0.091 4.649 4.740 -0.001 0.000 0.186 99 N C 2.407 177.935 175.510 0.031 0.000 1.015 99 N CA 1.938 54.998 53.050 0.018 0.000 0.862 99 N CB -0.702 37.795 38.487 0.016 0.000 0.986 99 N HN 0.622 nan 8.380 nan 0.000 0.429 100 T N 0.741 115.318 114.554 0.038 0.000 2.652 100 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 100 T C 2.038 176.782 174.700 0.073 0.000 1.039 100 T CA 1.022 63.155 62.100 0.056 0.000 1.153 100 T CB -0.475 68.427 68.868 0.057 0.000 0.863 100 T HN 0.028 nan 8.240 nan 0.000 0.428 101 V N 1.043 120.995 119.914 0.062 0.000 2.515 101 V HA -0.115 4.005 4.120 -0.001 0.000 0.250 101 V C 2.317 178.415 176.094 0.006 0.000 1.058 101 V CA 1.656 63.990 62.300 0.058 0.000 1.064 101 V CB -0.375 31.465 31.823 0.028 0.000 0.675 101 V HN 0.453 nan 8.190 nan 0.000 0.461 102 K N -0.349 120.059 120.400 0.013 0.000 2.057 102 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 102 K C 1.999 178.626 176.600 0.044 0.000 1.049 102 K CA 1.654 57.956 56.287 0.026 0.000 0.931 102 K CB -0.262 32.245 32.500 0.012 0.000 0.714 102 K HN 0.412 nan 8.250 nan 0.000 0.440 103 L N 0.875 122.128 121.223 0.050 0.000 2.217 103 L HA -0.146 4.194 4.340 -0.001 0.000 0.211 103 L C 2.295 179.230 176.870 0.108 0.000 1.107 103 L CA 0.966 55.842 54.840 0.059 0.000 0.783 103 L CB -0.268 41.824 42.059 0.054 0.000 0.919 103 L HN 0.227 nan 8.230 nan 0.000 0.442 104 Q N -1.201 118.693 119.800 0.157 0.000 2.230 104 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 104 Q C 1.850 178.085 176.000 0.393 0.000 0.963 104 Q CA 1.379 57.348 55.803 0.277 0.000 0.866 104 Q CB -0.022 28.932 28.738 0.360 0.000 0.931 104 Q HN 0.470 nan 8.270 nan 0.000 0.452 105 Y N 0.243 120.544 120.300 0.001 0.000 2.389 105 Y HA -0.030 4.520 4.550 -0.001 0.000 0.292 105 Y C 2.314 178.181 175.900 -0.055 0.000 1.117 105 Y CA 1.150 59.151 58.100 -0.164 0.000 1.195 105 Y CB -0.093 37.990 38.460 -0.628 0.000 1.076 105 Y HN 0.077 nan 8.280 nan 0.000 0.548 106 S N -0.041 115.584 115.700 -0.126 0.000 2.475 106 S HA 0.455 4.924 4.470 -0.001 0.000 0.224 106 S C 1.176 175.739 174.600 -0.062 0.000 1.042 106 S CA 0.154 58.225 58.200 -0.214 0.000 0.935 106 S CB -0.393 62.701 63.200 -0.176 0.000 0.801 106 S HN 0.403 nan 8.310 nan 0.000 0.509 107 A N 1.076 123.906 122.820 0.018 0.000 3.687 107 A HA 0.845 5.164 4.320 -0.001 0.000 0.164 107 A C 1.147 178.787 177.584 0.093 0.000 1.564 107 A CA -0.195 51.871 52.037 0.049 0.000 0.896 107 A CB -0.633 18.391 19.000 0.040 0.000 1.731 107 A HN 1.689 nan 8.150 nan 0.000 0.607 108 G N -2.402 106.444 108.800 0.076 0.000 2.698 108 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.233 108 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.233 108 G C 0.901 175.822 174.900 0.036 0.000 1.352 108 G CA 1.154 46.297 45.100 0.070 0.000 0.879 108 G HN 2.079 nan 8.290 nan 0.000 0.567 109 V N -3.405 116.466 119.914 -0.072 0.000 2.591 109 V HA 0.036 4.156 4.120 -0.001 0.000 0.249 109 V C 2.263 178.315 176.094 -0.071 0.000 1.053 109 V CA 2.520 64.731 62.300 -0.148 0.000 1.068 109 V CB -1.029 30.582 31.823 -0.352 0.000 0.689 109 V HN 0.776 nan 8.190 nan 0.000 0.462 110 Y N 0.969 121.340 120.300 0.118 0.000 2.337 110 Y HA 0.281 4.831 4.550 -0.001 0.000 0.293 110 Y C 1.691 177.821 175.900 0.384 0.000 1.123 110 Y CA 0.206 58.362 58.100 0.093 0.000 1.201 110 Y CB -0.473 37.905 38.460 -0.136 0.000 1.011 110 Y HN 0.213 nan 8.280 nan 0.000 0.545 111 R N 0.434 121.140 120.500 0.344 0.000 3.184 111 R HA -0.256 4.084 4.340 -0.001 0.000 0.242 111 R C 0.818 177.192 176.300 0.124 0.000 0.907 111 R CA 0.613 56.844 56.100 0.218 0.000 0.618 111 R CB -2.378 28.060 30.300 0.229 0.000 1.016 111 R HN 0.473 nan 8.270 nan 0.000 0.469 112 I N 0.104 120.672 120.570 -0.003 0.000 2.185 112 I HA -0.357 3.813 4.170 -0.001 0.000 0.246 112 I C 2.619 178.287 176.117 -0.748 0.000 1.088 112 I CA 1.982 62.975 61.300 -0.511 0.000 1.347 112 I CB -0.354 37.576 38.000 -0.117 0.000 1.041 112 I HN 0.553 nan 8.210 nan 0.000 0.415 113 A N 0.106 122.525 122.820 -0.668 0.000 2.070 113 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 113 A C 2.150 179.495 177.584 -0.399 0.000 1.159 113 A CA 1.523 53.068 52.037 -0.819 0.000 0.656 113 A CB -0.562 17.599 19.000 -1.399 0.000 0.800 113 A HN 0.499 nan 8.150 nan 0.000 0.453 114 E N -1.199 118.841 120.200 -0.268 0.000 2.274 114 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 114 E C 1.505 178.172 176.600 0.112 0.000 0.996 114 E CA 1.121 57.504 56.400 -0.029 0.000 0.840 114 E CB -0.083 29.688 29.700 0.118 0.000 0.772 114 E HN 1.068 nan 8.360 nan 0.000 0.491 115 W N -1.477 119.858 121.300 0.059 0.000 2.701 115 W HA 0.475 5.135 4.660 -0.001 0.000 0.254 115 W C 0.135 176.717 176.519 0.106 0.000 1.017 115 W CA -0.263 57.131 57.345 0.082 0.000 1.326 115 W CB -0.000 29.523 29.460 0.105 0.000 0.881 115 W HN -0.194 nan 8.180 nan 0.000 0.647 116 A N 3.195 125.781 122.820 -0.390 0.000 2.350 116 A HA 0.187 4.507 4.320 -0.001 0.000 0.293 116 A C 1.084 178.672 177.584 0.006 0.000 1.231 116 A CA 0.158 52.077 52.037 -0.197 0.000 0.883 116 A CB 0.114 18.806 19.000 -0.514 0.000 1.133 116 A HN 0.174 nan 8.150 nan 0.000 0.533 117 D N 1.885 122.344 120.400 0.098 0.000 2.123 117 D HA -0.092 4.548 4.640 -0.001 0.000 0.196 117 D C 0.418 176.742 176.300 0.039 0.000 0.992 117 D CA 1.642 55.686 54.000 0.072 0.000 0.833 117 D CB 0.158 41.001 40.800 0.071 0.000 0.954 117 D HN 0.603 nan 8.370 nan 0.000 0.455 118 I N -0.113 120.484 120.570 0.046 0.000 2.689 118 I HA 0.182 4.352 4.170 -0.001 0.000 0.299 118 I C 0.052 176.226 176.117 0.094 0.000 1.059 118 I CA -0.459 60.817 61.300 -0.041 0.000 1.055 118 I CB 2.475 40.353 38.000 -0.203 0.000 1.243 118 I HN -0.133 nan 8.210 nan 0.000 0.425 119 T N 0.640 115.191 114.554 -0.005 0.000 2.804 119 T HA 0.660 5.009 4.350 -0.001 0.000 0.290 119 T C -1.092 173.628 174.700 0.034 0.000 1.099 119 T CA -0.983 61.206 62.100 0.149 0.000 1.011 119 T CB 1.979 70.917 68.868 0.116 0.000 1.291 119 T HN 0.617 nan 8.240 nan 0.000 0.523 120 N N -0.613 118.175 118.700 0.148 0.000 2.284 120 N HA 0.750 5.489 4.740 -0.001 0.000 0.289 120 N C -1.521 174.007 175.510 0.031 0.000 1.179 120 N CA -1.008 52.056 53.050 0.022 0.000 0.774 120 N CB 1.861 40.389 38.487 0.070 0.000 1.548 120 N HN 1.151 nan 8.380 nan 0.000 0.473 121 A N -0.034 122.758 122.820 -0.046 0.000 2.539 121 A HA 0.531 4.851 4.320 -0.001 0.000 0.296 121 A C -1.369 176.183 177.584 -0.053 0.000 1.073 121 A CA -0.733 51.303 52.037 -0.003 0.000 0.700 121 A CB 0.984 20.009 19.000 0.043 0.000 1.296 121 A HN 0.744 nan 8.150 nan 0.000 0.405 122 H N 0.783 119.906 119.070 0.088 0.000 2.646 122 H HA 0.286 4.841 4.556 -0.001 0.000 0.325 122 H C 1.430 176.817 175.328 0.099 0.000 1.075 122 H CA 0.967 57.085 56.048 0.116 0.000 1.421 122 H CB 1.670 31.502 29.762 0.117 0.000 1.461 122 H HN 0.855 nan 8.280 nan 0.000 0.525 123 G N 2.516 111.439 108.800 0.204 0.000 2.813 123 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.209 123 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.209 123 G C 1.617 176.529 174.900 0.021 0.000 1.150 123 G CA 0.222 45.341 45.100 0.032 0.000 0.785 123 G HN 0.505 nan 8.290 nan 0.000 0.535 124 V N 1.660 121.683 119.914 0.182 0.000 2.380 124 V HA -0.218 3.901 4.120 -0.001 0.000 0.251 124 V C 2.964 179.111 176.094 0.089 0.000 1.063 124 V CA 2.333 64.744 62.300 0.186 0.000 1.055 124 V CB -0.143 31.845 31.823 0.275 0.000 0.657 124 V HN 0.367 nan 8.190 nan 0.000 0.455 125 V N -1.081 118.884 119.914 0.085 0.000 3.380 125 V HA 0.498 4.617 4.120 -0.001 0.000 0.268 125 V C 1.087 177.201 176.094 0.034 0.000 1.168 125 V CA 0.623 62.957 62.300 0.057 0.000 1.156 125 V CB -1.565 30.298 31.823 0.066 0.000 0.785 125 V HN 1.188 nan 8.190 nan 0.000 0.487 126 G N 0.659 109.470 108.800 0.018 0.000 2.710 126 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.668 126 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.668 126 G C -1.304 173.599 174.900 0.005 0.000 1.320 126 G CA -0.203 44.898 45.100 0.001 0.000 0.860 126 G HN 0.294 nan 8.290 nan 0.000 0.538 127 P HA -0.097 nan 4.420 nan 0.000 0.223 127 P C 1.876 179.185 177.300 0.015 0.000 1.144 127 P CA 1.986 65.092 63.100 0.009 0.000 0.783 127 P CB -0.386 31.320 31.700 0.011 0.000 0.771 128 G N 0.604 109.412 108.800 0.013 0.000 2.462 128 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 128 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 128 G C 1.544 176.450 174.900 0.011 0.000 1.121 128 G CA 0.317 45.423 45.100 0.011 0.000 0.758 128 G HN 0.339 nan 8.290 nan 0.000 0.559 129 I N 0.159 120.740 120.570 0.019 0.000 2.315 129 I HA -0.112 4.057 4.170 -0.001 0.000 0.248 129 I C 2.608 178.733 176.117 0.013 0.000 1.117 129 I CA 0.656 61.965 61.300 0.015 0.000 1.404 129 I CB 0.116 38.140 38.000 0.039 0.000 1.071 129 I HN 0.070 nan 8.210 nan 0.000 0.419 130 V N 0.887 120.824 119.914 0.038 0.000 2.270 130 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 130 V C 2.680 178.818 176.094 0.074 0.000 1.043 130 V CA 2.088 64.450 62.300 0.103 0.000 1.014 130 V CB -0.937 30.943 31.823 0.096 0.000 0.645 130 V HN 0.660 nan 8.190 nan 0.000 0.447 131 S N 0.883 116.593 115.700 0.017 0.000 2.382 131 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 131 S C 2.072 176.633 174.600 -0.066 0.000 1.027 131 S CA 1.428 59.608 58.200 -0.033 0.000 0.991 131 S CB -0.922 62.267 63.200 -0.017 0.000 0.823 131 S HN 0.547 nan 8.310 nan 0.000 0.469 132 G N 1.935 110.710 108.800 -0.042 0.000 2.404 132 G HA2 0.019 3.979 3.960 -0.001 0.000 0.215 132 G HA3 0.019 3.979 3.960 -0.001 0.000 0.215 132 G C 1.470 176.329 174.900 -0.068 0.000 1.174 132 G CA 0.786 45.858 45.100 -0.047 0.000 0.780 132 G HN 0.496 nan 8.290 nan 0.000 0.537 133 L N 0.128 121.301 121.223 -0.084 0.000 2.093 133 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 133 L C 2.788 179.568 176.870 -0.150 0.000 1.085 133 L CA 1.283 56.054 54.840 -0.115 0.000 0.755 133 L CB -0.282 41.652 42.059 -0.208 0.000 0.904 133 L HN 0.218 nan 8.230 nan 0.000 0.435 134 K N 0.192 120.332 120.400 -0.435 0.000 2.026 134 K HA -0.264 4.055 4.320 -0.001 0.000 0.208 134 K C 2.206 178.541 176.600 -0.442 0.000 1.048 134 K CA 1.621 57.320 56.287 -0.980 0.000 0.929 134 K CB -0.035 31.954 32.500 -0.851 0.000 0.713 134 K HN 0.245 nan 8.250 nan 0.000 0.439 135 Q N -0.272 119.386 119.800 -0.237 0.000 2.124 135 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 135 Q C 1.864 177.810 176.000 -0.090 0.000 0.977 135 Q CA 1.433 57.153 55.803 -0.138 0.000 0.850 135 Q CB -0.115 28.569 28.738 -0.090 0.000 0.901 135 Q HN 0.440 nan 8.270 nan 0.000 0.429 136 A N 0.626 123.420 122.820 -0.044 0.000 1.902 136 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 136 A C 2.255 179.812 177.584 -0.045 0.000 1.181 136 A CA 1.591 53.623 52.037 -0.008 0.000 0.623 136 A CB -0.950 18.112 19.000 0.103 0.000 0.818 136 A HN 0.534 nan 8.150 nan 0.000 0.443 137 A N -0.043 122.799 122.820 0.036 0.000 1.883 137 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 137 A C 1.910 179.461 177.584 -0.056 0.000 1.186 137 A CA 1.752 53.797 52.037 0.013 0.000 0.624 137 A CB -0.644 18.441 19.000 0.142 0.000 0.822 137 A HN 0.631 nan 8.150 nan 0.000 0.444 138 E N -0.425 119.723 120.200 -0.086 0.000 2.110 138 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 138 E C 1.930 178.496 176.600 -0.057 0.000 0.988 138 E CA 1.400 57.757 56.400 -0.072 0.000 0.804 138 E CB -0.158 29.486 29.700 -0.093 0.000 0.745 138 E HN 0.754 nan 8.360 nan 0.000 0.458 139 E N -0.020 120.142 120.200 -0.062 0.000 2.216 139 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 139 E C 1.942 178.510 176.600 -0.054 0.000 0.988 139 E CA 0.502 56.871 56.400 -0.052 0.000 0.834 139 E CB 0.376 30.047 29.700 -0.049 0.000 0.772 139 E HN 0.060 nan 8.360 nan 0.000 0.479 140 V N -0.101 119.767 119.914 -0.076 0.000 2.500 140 V HA -0.004 4.115 4.120 -0.001 0.000 0.243 140 V C 1.122 177.183 176.094 -0.055 0.000 1.039 140 V CA 1.167 63.418 62.300 -0.083 0.000 1.053 140 V CB 0.785 32.515 31.823 -0.155 0.000 0.695 140 V HN 0.141 nan 8.190 nan 0.000 0.463 141 T N -0.885 113.641 114.554 -0.047 0.000 2.843 141 T HA 0.405 4.755 4.350 -0.001 0.000 0.302 141 T C -0.062 174.632 174.700 -0.009 0.000 1.232 141 T CA -0.437 61.650 62.100 -0.021 0.000 1.009 141 T CB 1.988 70.848 68.868 -0.014 0.000 1.254 141 T HN 0.285 nan 8.240 nan 0.000 0.504 142 K N 0.959 121.360 120.400 0.001 0.000 2.367 142 K HA 0.395 4.715 4.320 -0.001 0.000 0.194 142 K C 0.448 177.060 176.600 0.019 0.000 1.027 142 K CA -0.027 56.264 56.287 0.007 0.000 1.075 142 K CB 0.296 32.800 32.500 0.006 0.000 0.845 142 K HN 0.319 nan 8.250 nan 0.000 0.529 143 E N 2.475 122.689 120.200 0.023 0.000 2.383 143 E HA 0.130 4.480 4.350 -0.001 0.000 0.264 143 E C -2.222 174.408 176.600 0.049 0.000 1.050 143 E CA -2.197 54.223 56.400 0.034 0.000 0.896 143 E CB -0.071 29.651 29.700 0.035 0.000 0.982 143 E HN 0.047 nan 8.360 nan 0.000 0.424 144 P HA 0.027 nan 4.420 nan 0.000 0.264 144 P C -0.365 176.989 177.300 0.091 0.000 1.193 144 P CA 0.510 63.653 63.100 0.072 0.000 0.763 144 P CB 0.542 32.275 31.700 0.055 0.000 0.810 145 R N 2.026 122.616 120.500 0.150 0.000 2.686 145 R HA 0.782 5.122 4.340 -0.001 0.000 0.283 145 R C -0.056 176.365 176.300 0.201 0.000 0.978 145 R CA -0.706 55.517 56.100 0.204 0.000 0.897 145 R CB 2.578 33.072 30.300 0.324 0.000 1.192 145 R HN 0.637 nan 8.270 nan 0.000 0.457 146 G N 1.003 109.775 108.800 -0.045 0.000 2.619 146 G HA2 0.611 4.571 3.960 -0.001 0.000 0.296 146 G HA3 0.611 4.571 3.960 -0.001 0.000 0.296 146 G C -1.889 172.620 174.900 -0.651 0.000 1.334 146 G CA -0.422 44.454 45.100 -0.373 0.000 0.934 146 G HN 0.333 nan 8.290 nan 0.000 0.476 147 L N 0.282 120.951 121.223 -0.924 0.000 2.386 147 L HA 0.770 5.110 4.340 -0.001 0.000 0.271 147 L C -1.067 175.483 176.870 -0.533 0.000 0.993 147 L CA -0.764 53.628 54.840 -0.747 0.000 0.819 147 L CB 1.858 43.339 42.059 -0.963 0.000 1.294 147 L HN 0.440 nan 8.230 nan 0.000 0.414 148 L N 4.972 125.939 121.223 -0.427 0.000 2.317 148 L HA 0.554 4.894 4.340 -0.001 0.000 0.281 148 L C -0.429 176.270 176.870 -0.285 0.000 1.024 148 L CA -0.709 53.890 54.840 -0.402 0.000 0.810 148 L CB 1.755 43.575 42.059 -0.398 0.000 1.240 148 L HN 0.527 nan 8.230 nan 0.000 0.427 149 M N 3.655 123.087 119.600 -0.279 0.000 2.318 149 M HA 0.328 4.808 4.480 -0.001 0.000 0.347 149 M C -0.260 176.070 176.300 0.049 0.000 1.175 149 M CA -0.523 54.727 55.300 -0.084 0.000 1.075 149 M CB 1.376 33.967 32.600 -0.015 0.000 1.614 149 M HN 0.430 nan 8.290 nan 0.000 0.456 150 L N 2.820 124.059 121.223 0.027 0.000 2.395 150 L HA 0.177 4.517 4.340 -0.001 0.000 0.268 150 L C 1.387 178.352 176.870 0.158 0.000 1.223 150 L CA -0.311 54.559 54.840 0.051 0.000 1.093 150 L CB -0.207 41.801 42.059 -0.086 0.000 1.349 150 L HN 0.925 nan 8.230 nan 0.000 0.427 151 A N 2.518 125.420 122.820 0.136 0.000 1.968 151 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 151 A C 0.787 178.415 177.584 0.074 0.000 1.169 151 A CA 0.897 52.964 52.037 0.050 0.000 0.638 151 A CB 0.102 18.965 19.000 -0.229 0.000 0.812 151 A HN 0.608 nan 8.150 nan 0.000 0.446 152 E N -0.167 120.067 120.200 0.057 0.000 2.302 152 E HA 0.486 4.836 4.350 -0.001 0.000 0.263 152 E C -1.476 175.151 176.600 0.044 0.000 0.897 152 E CA -0.363 56.062 56.400 0.042 0.000 0.809 152 E CB 1.582 31.286 29.700 0.007 0.000 1.270 152 E HN 0.308 nan 8.360 nan 0.000 0.410 153 L N 0.919 122.164 121.223 0.036 0.000 2.439 153 L HA 0.351 4.691 4.340 -0.001 0.000 0.259 153 L C 0.974 177.853 176.870 0.015 0.000 1.129 153 L CA -0.210 54.649 54.840 0.031 0.000 0.803 153 L CB 1.112 43.187 42.059 0.026 0.000 1.161 153 L HN 0.494 nan 8.230 nan 0.000 0.462 154 S N -1.154 114.556 115.700 0.017 0.000 2.603 154 S HA 0.084 4.554 4.470 -0.001 0.000 0.232 154 S C 0.248 174.849 174.600 0.002 0.000 1.016 154 S CA -0.615 57.591 58.200 0.011 0.000 0.976 154 S CB 0.116 63.327 63.200 0.018 0.000 0.921 154 S HN 0.759 nan 8.310 nan 0.000 0.516 155 C N 2.620 121.920 119.300 0.000 0.000 2.657 155 C HA 0.642 5.102 4.460 -0.001 0.000 0.404 155 C C 0.453 175.433 174.990 -0.016 0.000 1.291 155 C CA -1.548 57.466 59.018 -0.007 0.000 2.218 155 C CB -0.461 27.275 27.740 -0.007 0.000 2.687 155 C HN 0.314 nan 8.230 nan 0.000 0.634 156 K N 1.791 122.181 120.400 -0.017 0.000 2.472 156 K HA 0.390 4.710 4.320 -0.001 0.000 0.280 156 K C 1.250 177.834 176.600 -0.028 0.000 1.028 156 K CA 1.278 57.553 56.287 -0.020 0.000 1.045 156 K CB -0.524 31.966 32.500 -0.018 0.000 0.902 156 K HN 2.013 nan 8.250 nan 0.000 0.478 157 G N 2.820 111.601 108.800 -0.030 0.000 2.153 157 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.252 157 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.252 157 G C 0.018 174.885 174.900 -0.054 0.000 0.994 157 G CA 0.517 45.594 45.100 -0.038 0.000 0.698 157 G HN 1.067 nan 8.290 nan 0.000 0.521 158 S N -0.785 114.880 115.700 -0.057 0.000 2.573 158 S HA 0.490 4.959 4.470 -0.001 0.000 0.277 158 S C 1.197 175.728 174.600 -0.115 0.000 1.346 158 S CA 0.050 58.199 58.200 -0.086 0.000 1.034 158 S CB 1.228 64.387 63.200 -0.068 0.000 0.879 158 S HN 0.582 nan 8.310 nan 0.000 0.528 159 L N 0.741 121.852 121.223 -0.187 0.000 2.700 159 L HA 0.289 4.629 4.340 -0.001 0.000 0.234 159 L C 1.341 178.015 176.870 -0.327 0.000 1.156 159 L CA -0.182 54.525 54.840 -0.222 0.000 0.946 159 L CB -0.507 41.410 42.059 -0.236 0.000 1.216 159 L HN 0.877 nan 8.230 nan 0.000 0.493 160 A N 1.315 123.954 122.820 -0.303 0.000 3.048 160 A HA 0.279 4.598 4.320 -0.001 0.000 0.264 160 A C 1.115 178.692 177.584 -0.012 0.000 1.796 160 A CA -0.104 51.803 52.037 -0.217 0.000 1.445 160 A CB -1.006 17.949 19.000 -0.075 0.000 1.074 160 A HN 0.413 nan 8.150 nan 0.000 0.621 161 T N -2.131 112.432 114.554 0.015 0.000 2.729 161 T HA 0.405 4.755 4.350 -0.001 0.000 0.298 161 T C 1.620 176.359 174.700 0.065 0.000 1.013 161 T CA 0.118 62.239 62.100 0.035 0.000 0.957 161 T CB 0.647 69.532 68.868 0.029 0.000 1.130 161 T HN 0.506 nan 8.240 nan 0.000 0.526 162 G N -0.344 108.476 108.800 0.032 0.000 2.418 162 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 162 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 162 G C 1.444 176.356 174.900 0.019 0.000 1.158 162 G CA 0.968 46.077 45.100 0.016 0.000 0.771 162 G HN 0.783 nan 8.290 nan 0.000 0.545 163 E N -0.403 119.820 120.200 0.038 0.000 2.107 163 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 163 E C 1.990 178.613 176.600 0.039 0.000 0.982 163 E CA 0.622 57.040 56.400 0.029 0.000 0.809 163 E CB -0.482 29.239 29.700 0.035 0.000 0.756 163 E HN 0.521 nan 8.360 nan 0.000 0.459 164 Y N 0.435 120.715 120.300 -0.034 0.000 2.200 164 Y HA -0.185 4.365 4.550 -0.001 0.000 0.290 164 Y C 2.200 178.068 175.900 -0.054 0.000 1.137 164 Y CA 2.223 60.303 58.100 -0.033 0.000 1.163 164 Y CB -0.469 37.977 38.460 -0.024 0.000 0.988 164 Y HN 0.027 nan 8.280 nan 0.000 0.518 165 T N 0.920 115.517 114.554 0.073 0.000 2.746 165 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 165 T C 1.937 176.524 174.700 -0.189 0.000 1.039 165 T CA 1.500 63.559 62.100 -0.069 0.000 1.142 165 T CB -0.227 68.607 68.868 -0.057 0.000 0.866 165 T HN 0.132 nan 8.240 nan 0.000 0.444 166 K N 1.170 121.493 120.400 -0.129 0.000 2.026 166 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 166 K C 2.553 179.063 176.600 -0.150 0.000 1.048 166 K CA 1.679 57.890 56.287 -0.126 0.000 0.929 166 K CB -0.961 31.499 32.500 -0.067 0.000 0.713 166 K HN 0.414 nan 8.250 nan 0.000 0.439 167 G N -0.050 108.648 108.800 -0.171 0.000 2.422 167 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 167 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 167 G C 1.502 176.262 174.900 -0.234 0.000 1.146 167 G CA 1.369 46.355 45.100 -0.189 0.000 0.769 167 G HN 0.360 nan 8.290 nan 0.000 0.547 168 T N 0.724 115.085 114.554 -0.321 0.000 2.777 168 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 168 T C 2.554 177.158 174.700 -0.159 0.000 1.040 168 T CA 1.100 63.042 62.100 -0.263 0.000 1.141 168 T CB -0.184 68.518 68.868 -0.276 0.000 0.868 168 T HN 0.066 nan 8.240 nan 0.000 0.444 169 V N 2.170 121.928 119.914 -0.260 0.000 2.407 169 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 169 V C 2.346 178.347 176.094 -0.154 0.000 1.055 169 V CA 1.608 63.726 62.300 -0.303 0.000 1.049 169 V CB -0.527 31.060 31.823 -0.394 0.000 0.662 169 V HN 0.455 nan 8.190 nan 0.000 0.455 170 D N 0.060 120.394 120.400 -0.109 0.000 2.117 170 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 170 D C 2.105 178.381 176.300 -0.041 0.000 0.987 170 D CA 1.385 55.354 54.000 -0.051 0.000 0.829 170 D CB -0.102 40.673 40.800 -0.043 0.000 0.961 170 D HN 0.401 nan 8.370 nan 0.000 0.460 171 I N 1.374 121.907 120.570 -0.062 0.000 2.226 171 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 171 I C 2.563 178.661 176.117 -0.031 0.000 1.100 171 I CA 0.913 62.189 61.300 -0.041 0.000 1.374 171 I CB -0.234 37.731 38.000 -0.058 0.000 1.057 171 I HN -0.087 nan 8.210 nan 0.000 0.413 172 A N 0.883 123.661 122.820 -0.071 0.000 1.940 172 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 172 A C 2.233 179.832 177.584 0.025 0.000 1.176 172 A CA 1.658 53.623 52.037 -0.120 0.000 0.631 172 A CB -0.505 18.259 19.000 -0.394 0.000 0.814 172 A HN 0.363 nan 8.150 nan 0.000 0.446 173 K N 0.577 120.978 120.400 0.003 0.000 2.360 173 K HA -0.094 4.225 4.320 -0.001 0.000 0.201 173 K C 2.036 178.732 176.600 0.161 0.000 1.046 173 K CA 1.218 57.488 56.287 -0.029 0.000 0.945 173 K CB -0.180 32.264 32.500 -0.095 0.000 0.750 173 K HN 0.696 nan 8.250 nan 0.000 0.464 174 S N 0.311 116.078 115.700 0.111 0.000 2.481 174 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 174 S C 0.455 175.140 174.600 0.141 0.000 0.996 174 S CA 0.618 58.887 58.200 0.116 0.000 0.942 174 S CB 0.185 63.428 63.200 0.071 0.000 0.768 174 S HN 0.113 nan 8.310 nan 0.000 0.520 175 D N 0.905 121.411 120.400 0.176 0.000 2.445 175 D HA 0.139 4.778 4.640 -0.001 0.000 0.236 175 D C 0.414 176.859 176.300 0.241 0.000 1.315 175 D CA -0.244 53.871 54.000 0.191 0.000 0.924 175 D CB 1.078 41.988 40.800 0.184 0.000 1.447 175 D HN 0.427 nan 8.370 nan 0.000 0.532 176 K N 0.821 121.385 120.400 0.273 0.000 2.439 176 K HA -0.018 4.301 4.320 -0.001 0.000 0.197 176 K C 0.379 177.105 176.600 0.210 0.000 1.041 176 K CA 0.599 57.058 56.287 0.287 0.000 0.970 176 K CB 0.543 33.189 32.500 0.243 0.000 0.773 176 K HN -0.031 nan 8.250 nan 0.000 0.479 177 D N 0.343 120.857 120.400 0.190 0.000 2.162 177 D HA -0.064 4.575 4.640 -0.001 0.000 0.203 177 D C 1.214 177.675 176.300 0.269 0.000 0.967 177 D CA 0.792 54.906 54.000 0.190 0.000 0.840 177 D CB -0.015 40.872 40.800 0.144 0.000 0.972 177 D HN 0.237 nan 8.370 nan 0.000 0.482 178 F N 0.631 120.623 119.950 0.071 0.000 2.500 178 F HA 0.173 4.700 4.527 -0.001 0.000 0.285 178 F C 0.513 176.318 175.800 0.009 0.000 1.088 178 F CA 0.031 58.050 58.000 0.031 0.000 1.432 178 F CB 0.371 39.374 39.000 0.004 0.000 1.131 178 F HN -0.376 nan 8.300 nan 0.000 0.582 179 V N 4.756 124.667 119.914 -0.006 0.000 2.372 179 V HA 0.060 4.180 4.120 -0.001 0.000 0.261 179 V C 1.384 177.449 176.094 -0.050 0.000 1.055 179 V CA 0.045 62.234 62.300 -0.185 0.000 0.930 179 V CB 0.218 31.953 31.823 -0.146 0.000 1.031 179 V HN 0.365 nan 8.190 nan 0.000 0.479 180 I N 1.879 122.355 120.570 -0.156 0.000 3.578 180 I HA 0.597 4.767 4.170 -0.001 0.000 0.295 180 I C 0.855 176.965 176.117 -0.012 0.000 1.280 180 I CA 0.730 62.025 61.300 -0.007 0.000 1.347 180 I CB 0.119 38.014 38.000 -0.175 0.000 1.051 180 I HN 0.640 nan 8.210 nan 0.000 0.460 181 G N 0.764 109.347 108.800 -0.361 0.000 2.404 181 G HA2 0.351 4.311 3.960 -0.001 0.000 0.253 181 G HA3 0.351 4.311 3.960 -0.001 0.000 0.253 181 G C -1.642 172.615 174.900 -1.073 0.000 1.253 181 G CA -0.732 44.020 45.100 -0.580 0.000 0.917 181 G HN 0.116 nan 8.290 nan 0.000 0.480 182 F N -0.752 119.091 119.950 -0.178 0.000 2.643 182 F HA 0.716 5.243 4.527 -0.001 0.000 0.314 182 F C -0.230 175.496 175.800 -0.123 0.000 1.096 182 F CA -1.080 56.809 58.000 -0.186 0.000 0.953 182 F CB 1.997 40.878 39.000 -0.199 0.000 1.345 182 F HN 0.200 nan 8.300 nan 0.000 0.468 183 I N 2.343 122.983 120.570 0.118 0.000 2.307 183 I HA 0.687 4.856 4.170 -0.001 0.000 0.289 183 I C -0.118 176.057 176.117 0.095 0.000 1.021 183 I CA -0.084 61.261 61.300 0.075 0.000 1.224 183 I CB 0.273 38.313 38.000 0.066 0.000 1.376 183 I HN 0.743 nan 8.210 nan 0.000 0.470 184 A N 6.429 129.298 122.820 0.082 0.000 2.581 184 A HA 0.582 4.901 4.320 -0.001 0.000 0.290 184 A C -0.050 177.563 177.584 0.047 0.000 1.119 184 A CA -0.349 51.715 52.037 0.046 0.000 0.670 184 A CB 1.649 20.650 19.000 0.001 0.000 1.280 184 A HN 0.466 nan 8.150 nan 0.000 0.425 185 Q N -0.271 119.546 119.800 0.029 0.000 2.319 185 Q HA 0.135 4.474 4.340 -0.001 0.000 0.209 185 Q C 0.365 176.387 176.000 0.037 0.000 0.884 185 Q CA 0.651 56.475 55.803 0.036 0.000 0.938 185 Q CB 0.522 29.276 28.738 0.026 0.000 1.098 185 Q HN 0.726 nan 8.270 nan 0.000 0.517 186 R N -1.077 119.440 120.500 0.029 0.000 2.781 186 R HA 0.448 4.787 4.340 -0.001 0.000 0.268 186 R C -1.274 175.053 176.300 0.044 0.000 1.047 186 R CA -0.804 55.317 56.100 0.035 0.000 0.925 186 R CB 0.372 30.683 30.300 0.018 0.000 1.246 186 R HN -0.234 nan 8.270 nan 0.000 0.456 187 D N 0.142 120.578 120.400 0.061 0.000 2.414 187 D HA 0.077 4.716 4.640 -0.001 0.000 0.242 187 D C 0.405 176.741 176.300 0.060 0.000 1.129 187 D CA -0.036 54.020 54.000 0.093 0.000 0.885 187 D CB 0.760 41.619 40.800 0.098 0.000 1.198 187 D HN 0.437 nan 8.370 nan 0.000 0.437 188 M N 2.786 122.446 119.600 0.101 0.000 2.404 188 M HA 0.240 4.720 4.480 -0.001 0.000 0.271 188 M C 1.140 177.564 176.300 0.207 0.000 1.128 188 M CA 0.088 55.400 55.300 0.020 0.000 0.982 188 M CB -0.505 31.939 32.600 -0.259 0.000 1.445 188 M HN 0.691 nan 8.290 nan 0.000 0.495 189 G N 1.311 110.243 108.800 0.220 0.000 2.566 189 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.280 189 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.280 189 G C 0.750 175.840 174.900 0.316 0.000 1.225 189 G CA 0.551 45.782 45.100 0.219 0.000 0.966 189 G HN 0.887 nan 8.290 nan 0.000 0.560 190 G N -2.104 106.843 108.800 0.245 0.000 2.299 190 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.237 190 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.237 190 G C 1.252 176.149 174.900 -0.005 0.000 1.027 190 G CA 1.259 46.429 45.100 0.116 0.000 0.619 190 G HN 1.177 nan 8.290 nan 0.000 0.513 191 R N 0.480 120.981 120.500 0.003 0.000 2.103 191 R HA -0.046 4.293 4.340 -0.001 0.000 0.242 191 R C 1.775 178.048 176.300 -0.046 0.000 1.142 191 R CA 1.712 57.788 56.100 -0.040 0.000 0.960 191 R CB -0.344 29.952 30.300 -0.007 0.000 0.858 191 R HN 0.366 nan 8.270 nan 0.000 0.439 192 D N 0.234 120.631 120.400 -0.006 0.000 2.310 192 D HA -0.098 4.542 4.640 -0.001 0.000 0.212 192 D C 0.935 177.221 176.300 -0.024 0.000 0.965 192 D CA 1.042 55.035 54.000 -0.011 0.000 0.879 192 D CB 0.079 40.887 40.800 0.013 0.000 0.921 192 D HN 0.219 nan 8.370 nan 0.000 0.510 193 E N -1.004 119.188 120.200 -0.013 0.000 2.481 193 E HA 0.320 4.670 4.350 -0.001 0.000 0.198 193 E C 1.192 177.619 176.600 -0.287 0.000 1.027 193 E CA 0.255 56.636 56.400 -0.033 0.000 0.900 193 E CB 0.631 30.445 29.700 0.190 0.000 0.993 193 E HN 0.141 nan 8.360 nan 0.000 0.482 194 G N 0.242 108.855 108.800 -0.311 0.000 2.130 194 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 194 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 194 G C -0.604 173.887 174.900 -0.682 0.000 0.999 194 G CA -0.342 44.486 45.100 -0.453 0.000 0.686 194 G HN 0.182 nan 8.290 nan 0.000 0.515 195 Y N 0.084 120.129 120.300 -0.425 0.000 2.377 195 Y HA 0.625 5.174 4.550 -0.001 0.000 0.339 195 Y C -0.066 175.434 175.900 -0.667 0.000 1.011 195 Y CA -1.498 56.146 58.100 -0.759 0.000 1.093 195 Y CB 2.074 39.651 38.460 -1.472 0.000 1.201 195 Y HN 0.069 nan 8.280 nan 0.000 0.455 196 D N 2.918 123.077 120.400 -0.402 0.000 2.404 196 D HA 0.155 4.794 4.640 -0.001 0.000 0.267 196 D C -1.526 174.885 176.300 0.185 0.000 1.194 196 D CA -0.361 53.591 54.000 -0.079 0.000 0.910 196 D CB 0.265 41.067 40.800 0.003 0.000 1.090 196 D HN 0.323 nan 8.370 nan 0.000 0.511 197 W N 3.586 125.070 121.300 0.307 0.000 2.351 197 W HA 0.388 5.047 4.660 -0.001 0.000 0.311 197 W C 0.308 176.976 176.519 0.248 0.000 1.168 197 W CA -0.900 56.597 57.345 0.253 0.000 1.200 197 W CB 0.724 30.340 29.460 0.261 0.000 1.221 197 W HN 0.209 nan 8.180 nan 0.000 0.519 198 L N 5.036 126.483 121.223 0.374 0.000 2.360 198 L HA 0.172 4.512 4.340 -0.001 0.000 0.276 198 L C 0.156 177.136 176.870 0.184 0.000 1.121 198 L CA -0.202 54.757 54.840 0.198 0.000 0.845 198 L CB 0.364 42.369 42.059 -0.090 0.000 1.143 198 L HN 0.095 nan 8.230 nan 0.000 0.452 199 I N 5.359 126.052 120.570 0.204 0.000 2.354 199 I HA 0.323 4.492 4.170 -0.001 0.000 0.286 199 I C -0.046 176.136 176.117 0.108 0.000 1.007 199 I CA -0.203 61.209 61.300 0.185 0.000 1.167 199 I CB 1.250 39.376 38.000 0.210 0.000 1.320 199 I HN 0.586 nan 8.210 nan 0.000 0.458 200 M N 5.718 125.354 119.600 0.060 0.000 2.149 200 M HA 0.383 4.863 4.480 -0.001 0.000 0.342 200 M C -0.321 176.019 176.300 0.067 0.000 1.068 200 M CA -0.314 55.008 55.300 0.035 0.000 0.991 200 M CB 1.733 34.310 32.600 -0.039 0.000 1.596 200 M HN 0.368 nan 8.290 nan 0.000 0.439 201 T N 4.841 119.442 114.554 0.078 0.000 2.791 201 T HA 0.513 4.863 4.350 -0.001 0.000 0.288 201 T C -2.439 172.308 174.700 0.078 0.000 0.999 201 T CA -1.166 60.981 62.100 0.079 0.000 0.952 201 T CB 1.341 70.258 68.868 0.081 0.000 0.938 201 T HN 0.425 nan 8.240 nan 0.000 0.444 202 P HA 0.440 nan 4.420 nan 0.000 0.284 202 P C 0.562 177.893 177.300 0.052 0.000 1.292 202 P CA -0.219 62.921 63.100 0.066 0.000 0.800 202 P CB 0.708 32.450 31.700 0.071 0.000 1.188 203 G N -1.466 107.357 108.800 0.038 0.000 2.198 203 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.257 203 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.257 203 G C -0.265 174.662 174.900 0.045 0.000 1.042 203 G CA -0.114 45.005 45.100 0.031 0.000 0.791 203 G HN 0.465 nan 8.290 nan 0.000 0.502 204 V N -0.142 119.806 119.914 0.056 0.000 2.427 204 V HA 0.925 5.045 4.120 -0.001 0.000 0.286 204 V C 0.857 177.036 176.094 0.141 0.000 1.034 204 V CA 0.441 62.800 62.300 0.098 0.000 0.893 204 V CB 1.525 33.422 31.823 0.123 0.000 0.982 204 V HN 1.170 nan 8.190 nan 0.000 0.452 219 T N -1.849 112.734 114.554 0.049 0.000 2.849 219 T HA 0.230 4.579 4.350 -0.001 0.000 0.284 219 T C 1.371 176.110 174.700 0.066 0.000 1.004 219 T CA -0.810 61.320 62.100 0.051 0.000 1.021 219 T CB 1.145 70.029 68.868 0.028 0.000 1.013 219 T HN 0.227 nan 8.240 nan 0.000 0.527 220 V N 1.462 121.417 119.914 0.069 0.000 2.255 220 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 220 V C 2.537 178.675 176.094 0.074 0.000 1.051 220 V CA 2.172 64.525 62.300 0.090 0.000 1.018 220 V CB -0.867 31.006 31.823 0.082 0.000 0.641 220 V HN 0.884 nan 8.190 nan 0.000 0.445 221 D N -0.106 120.323 120.400 0.049 0.000 2.133 221 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 221 D C 1.916 178.241 176.300 0.043 0.000 0.997 221 D CA 1.772 55.796 54.000 0.041 0.000 0.840 221 D CB -0.440 40.373 40.800 0.023 0.000 0.947 221 D HN 0.550 nan 8.370 nan 0.000 0.452 222 D N 0.372 120.796 120.400 0.041 0.000 2.087 222 D HA -0.154 4.486 4.640 -0.001 0.000 0.192 222 D C 2.180 178.510 176.300 0.050 0.000 0.993 222 D CA 2.209 56.233 54.000 0.040 0.000 0.828 222 D CB -0.176 40.645 40.800 0.036 0.000 0.968 222 D HN 0.178 nan 8.370 nan 0.000 0.448 223 V N -0.950 119.002 119.914 0.063 0.000 2.358 223 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 223 V C 2.512 178.657 176.094 0.086 0.000 1.047 223 V CA 1.705 64.049 62.300 0.073 0.000 1.035 223 V CB -1.044 30.829 31.823 0.083 0.000 0.658 223 V HN 0.148 nan 8.190 nan 0.000 0.452 224 V N 1.074 121.045 119.914 0.095 0.000 2.407 224 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 224 V C 2.851 178.997 176.094 0.086 0.000 1.055 224 V CA 2.365 64.732 62.300 0.111 0.000 1.049 224 V CB -0.839 31.059 31.823 0.125 0.000 0.662 224 V HN 0.647 nan 8.190 nan 0.000 0.455 225 S N 0.372 116.108 115.700 0.061 0.000 2.423 225 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 225 S C 1.977 176.603 174.600 0.043 0.000 1.014 225 S CA 1.657 59.881 58.200 0.041 0.000 0.965 225 S CB -0.329 62.888 63.200 0.028 0.000 0.785 225 S HN 0.860 nan 8.310 nan 0.000 0.495 226 T N -1.688 112.898 114.554 0.053 0.000 3.129 226 T HA 0.447 4.797 4.350 -0.001 0.000 0.251 226 T C 1.307 176.047 174.700 0.067 0.000 1.117 226 T CA 0.688 62.819 62.100 0.052 0.000 1.034 226 T CB 0.341 69.237 68.868 0.047 0.000 0.968 226 T HN 0.490 nan 8.240 nan 0.000 0.526 227 G N 0.537 109.387 108.800 0.084 0.000 2.192 227 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.193 227 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.193 227 G C 0.090 175.074 174.900 0.140 0.000 0.999 227 G CA -0.211 44.954 45.100 0.108 0.000 0.659 227 G HN 0.585 nan 8.290 nan 0.000 0.503 228 S N 0.976 116.756 115.700 0.133 0.000 2.549 228 S HA 0.385 4.855 4.470 -0.001 0.000 0.279 228 S C 0.800 175.516 174.600 0.193 0.000 1.321 228 S CA -0.058 58.231 58.200 0.149 0.000 1.054 228 S CB 1.224 64.499 63.200 0.125 0.000 0.899 228 S HN 0.286 nan 8.310 nan 0.000 0.497 229 D N 1.390 121.917 120.400 0.213 0.000 2.277 229 D HA 0.226 4.865 4.640 -0.001 0.000 0.209 229 D C 0.264 176.675 176.300 0.185 0.000 0.970 229 D CA 0.850 55.026 54.000 0.294 0.000 0.874 229 D CB 0.426 41.431 40.800 0.342 0.000 0.982 229 D HN 0.388 nan 8.370 nan 0.000 0.504 230 I N 1.752 122.386 120.570 0.106 0.000 2.582 230 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 230 I C -0.493 175.674 176.117 0.082 0.000 1.066 230 I CA -1.008 60.325 61.300 0.055 0.000 1.053 230 I CB 2.819 40.806 38.000 -0.021 0.000 1.241 230 I HN -0.202 nan 8.210 nan 0.000 0.421 231 I N 4.445 125.073 120.570 0.096 0.000 2.331 231 I HA 0.540 4.710 4.170 -0.001 0.000 0.292 231 I C -0.729 175.436 176.117 0.079 0.000 0.998 231 I CA -0.424 60.938 61.300 0.104 0.000 1.267 231 I CB 1.248 39.335 38.000 0.144 0.000 1.386 231 I HN 0.385 nan 8.210 nan 0.000 0.476 232 I N 6.978 127.592 120.570 0.073 0.000 2.307 232 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 232 I C -0.499 175.630 176.117 0.020 0.000 1.021 232 I CA -0.740 60.596 61.300 0.061 0.000 1.224 232 I CB 1.561 39.618 38.000 0.096 0.000 1.376 232 I HN 0.405 nan 8.210 nan 0.000 0.470 233 V N 5.809 125.700 119.914 -0.039 0.000 2.495 233 V HA 0.603 4.723 4.120 -0.001 0.000 0.298 233 V C 0.649 176.676 176.094 -0.111 0.000 1.031 233 V CA -0.335 61.879 62.300 -0.144 0.000 0.871 233 V CB 1.347 32.928 31.823 -0.404 0.000 0.988 233 V HN 0.910 nan 8.190 nan 0.000 0.432 234 G N 3.057 111.793 108.800 -0.106 0.000 3.198 234 G HA2 0.155 4.115 3.960 -0.001 0.000 0.203 234 G HA3 0.155 4.115 3.960 -0.001 0.000 0.203 234 G C 1.017 175.782 174.900 -0.224 0.000 1.950 234 G CA -0.263 44.812 45.100 -0.043 0.000 0.798 234 G HN 0.482 nan 8.290 nan 0.000 0.720 235 R N 0.768 121.020 120.500 -0.413 0.000 2.154 235 R HA -0.116 4.224 4.340 -0.001 0.000 0.248 235 R C 2.495 178.419 176.300 -0.627 0.000 1.155 235 R CA 1.305 56.912 56.100 -0.822 0.000 0.979 235 R CB -1.189 28.826 30.300 -0.475 0.000 0.869 235 R HN 0.424 nan 8.270 nan 0.000 0.452 236 G N 0.728 109.312 108.800 -0.361 0.000 2.527 236 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.219 236 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.219 236 G C 1.426 176.184 174.900 -0.236 0.000 1.117 236 G CA 0.289 45.248 45.100 -0.234 0.000 0.759 236 G HN 0.241 nan 8.290 nan 0.000 0.556 237 L N -1.209 119.834 121.223 -0.300 0.000 2.408 237 L HA 0.289 4.628 4.340 -0.001 0.000 0.215 237 L C 1.913 178.803 176.870 0.034 0.000 1.081 237 L CA 0.453 55.221 54.840 -0.120 0.000 0.840 237 L CB 0.113 42.142 42.059 -0.050 0.000 1.002 237 L HN 0.411 nan 8.230 nan 0.000 0.468 238 F N -2.376 117.530 119.950 -0.074 0.000 2.925 238 F HA 0.605 5.131 4.527 -0.001 0.000 0.359 238 F C 0.798 176.574 175.800 -0.041 0.000 1.038 238 F CA -0.751 57.217 58.000 -0.054 0.000 1.130 238 F CB -0.591 38.370 39.000 -0.065 0.000 1.093 238 F HN -0.192 nan 8.300 nan 0.000 0.561 239 A N 1.481 123.993 122.820 -0.514 0.000 2.267 239 A HA 0.503 4.822 4.320 -0.001 0.000 0.271 239 A C 0.888 178.402 177.584 -0.117 0.000 1.131 239 A CA -0.070 51.803 52.037 -0.273 0.000 0.818 239 A CB -0.031 18.729 19.000 -0.399 0.000 1.118 239 A HN 0.380 nan 8.150 nan 0.000 0.501 240 K N -1.044 119.314 120.400 -0.070 0.000 3.035 240 K HA -0.212 4.107 4.320 -0.001 0.000 0.262 240 K C 0.842 177.433 176.600 -0.015 0.000 1.024 240 K CA 0.760 57.023 56.287 -0.040 0.000 0.748 240 K CB -2.236 30.234 32.500 -0.050 0.000 1.247 240 K HN 2.247 nan 8.250 nan 0.000 0.482 241 G N 0.106 108.908 108.800 0.003 0.000 2.166 241 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.260 241 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.260 241 G C 0.157 175.068 174.900 0.018 0.000 0.986 241 G CA 0.755 45.864 45.100 0.014 0.000 0.683 241 G HN 0.447 nan 8.290 nan 0.000 0.527 242 R N 0.159 120.668 120.500 0.015 0.000 2.679 242 R HA 0.341 4.681 4.340 -0.001 0.000 0.269 242 R C -0.296 176.030 176.300 0.043 0.000 1.076 242 R CA -0.153 55.961 56.100 0.024 0.000 1.160 242 R CB 0.444 30.751 30.300 0.012 0.000 1.054 242 R HN 0.199 nan 8.270 nan 0.000 0.507 243 D N 1.032 121.456 120.400 0.041 0.000 2.396 243 D HA 0.155 4.794 4.640 -0.001 0.000 0.225 243 D C 0.668 176.997 176.300 0.048 0.000 1.121 243 D CA -0.198 53.826 54.000 0.039 0.000 0.853 243 D CB 1.447 42.265 40.800 0.029 0.000 1.043 243 D HN 0.541 nan 8.370 nan 0.000 0.500 244 A N 4.835 127.688 122.820 0.054 0.000 1.948 244 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 244 A C 2.004 179.601 177.584 0.021 0.000 1.177 244 A CA 1.644 53.713 52.037 0.053 0.000 0.636 244 A CB -0.246 18.781 19.000 0.045 0.000 0.815 244 A HN 0.531 nan 8.150 nan 0.000 0.449 245 K N -0.283 120.120 120.400 0.006 0.000 2.002 245 K HA -0.081 4.239 4.320 -0.001 0.000 0.209 245 K C 1.757 178.367 176.600 0.015 0.000 1.048 245 K CA 1.858 58.141 56.287 -0.007 0.000 0.930 245 K CB -0.686 31.808 32.500 -0.009 0.000 0.714 245 K HN 0.193 nan 8.250 nan 0.000 0.438 246 V N 1.539 121.469 119.914 0.028 0.000 2.295 246 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 246 V C 2.196 178.332 176.094 0.069 0.000 1.049 246 V CA 1.977 64.301 62.300 0.040 0.000 1.024 246 V CB -0.500 31.345 31.823 0.036 0.000 0.648 246 V HN 0.357 nan 8.190 nan 0.000 0.447 247 E N 0.617 120.873 120.200 0.093 0.000 2.106 247 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 247 E C 2.359 179.088 176.600 0.214 0.000 0.984 247 E CA 1.330 57.837 56.400 0.179 0.000 0.806 247 E CB -0.752 29.044 29.700 0.160 0.000 0.750 247 E HN 0.614 nan 8.360 nan 0.000 0.458 248 G N 1.360 110.222 108.800 0.102 0.000 2.440 248 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.218 248 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.218 248 G C 1.636 176.592 174.900 0.095 0.000 1.154 248 G CA 1.078 46.221 45.100 0.071 0.000 0.767 248 G HN 0.276 nan 8.290 nan 0.000 0.552 249 E N 0.579 120.821 120.200 0.071 0.000 2.107 249 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 249 E C 2.393 179.039 176.600 0.077 0.000 0.982 249 E CA 0.953 57.387 56.400 0.057 0.000 0.809 249 E CB -0.341 29.379 29.700 0.034 0.000 0.756 249 E HN 0.447 nan 8.360 nan 0.000 0.459 250 R N -1.218 119.333 120.500 0.085 0.000 2.073 250 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 250 R C 2.006 178.305 176.300 -0.002 0.000 1.134 250 R CA 1.664 57.779 56.100 0.025 0.000 0.952 250 R CB -0.432 29.861 30.300 -0.012 0.000 0.850 250 R HN 0.272 nan 8.270 nan 0.000 0.433 251 Y N 0.194 120.517 120.300 0.039 0.000 2.263 251 Y HA -0.090 4.460 4.550 -0.001 0.000 0.292 251 Y C 2.622 178.569 175.900 0.078 0.000 1.130 251 Y CA 1.580 59.712 58.100 0.053 0.000 1.179 251 Y CB -0.216 38.268 38.460 0.040 0.000 0.998 251 Y HN 0.074 nan 8.280 nan 0.000 0.532 252 R N 1.068 121.695 120.500 0.211 0.000 2.073 252 R HA -0.223 4.117 4.340 -0.001 0.000 0.234 252 R C 2.321 178.742 176.300 0.200 0.000 1.134 252 R CA 1.952 58.154 56.100 0.171 0.000 0.952 252 R CB -0.270 30.083 30.300 0.089 0.000 0.850 252 R HN 0.269 nan 8.270 nan 0.000 0.433 253 K N -0.081 120.408 120.400 0.149 0.000 2.032 253 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 253 K C 1.962 178.670 176.600 0.180 0.000 1.048 253 K CA 1.594 57.979 56.287 0.164 0.000 0.927 253 K CB -0.211 32.346 32.500 0.095 0.000 0.712 253 K HN 0.264 nan 8.250 nan 0.000 0.441 254 A N 0.676 123.560 122.820 0.107 0.000 1.902 254 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 254 A C 2.375 180.045 177.584 0.143 0.000 1.181 254 A CA 1.985 54.068 52.037 0.076 0.000 0.623 254 A CB -1.213 17.771 19.000 -0.027 0.000 0.818 254 A HN 0.573 nan 8.150 nan 0.000 0.443 255 G N -1.849 107.072 108.800 0.203 0.000 2.402 255 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 255 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 255 G C 1.550 176.649 174.900 0.331 0.000 1.162 255 G CA 0.806 46.054 45.100 0.248 0.000 0.777 255 G HN 0.653 nan 8.290 nan 0.000 0.539 256 W N 1.398 122.807 121.300 0.182 0.000 2.379 256 W HA -0.050 4.610 4.660 -0.001 0.000 0.307 256 W C 2.285 178.947 176.519 0.238 0.000 1.200 256 W CA 1.455 58.950 57.345 0.251 0.000 1.297 256 W CB 0.072 29.647 29.460 0.191 0.000 1.140 256 W HN 0.360 nan 8.180 nan 0.000 0.507 257 E N 0.243 120.576 120.200 0.222 0.000 2.110 257 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 257 E C 2.330 178.928 176.600 -0.004 0.000 0.988 257 E CA 1.260 57.702 56.400 0.069 0.000 0.804 257 E CB -0.417 29.343 29.700 0.099 0.000 0.745 257 E HN 0.221 nan 8.360 nan 0.000 0.458 258 A N 0.985 123.837 122.820 0.054 0.000 1.902 258 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 258 A C 2.058 179.646 177.584 0.006 0.000 1.181 258 A CA 1.456 53.515 52.037 0.037 0.000 0.623 258 A CB -0.735 18.315 19.000 0.083 0.000 0.818 258 A HN 0.433 nan 8.150 nan 0.000 0.443 259 Y N 0.624 120.843 120.300 -0.136 0.000 2.181 259 Y HA -0.117 4.432 4.550 -0.001 0.000 0.288 259 Y C 1.836 177.525 175.900 -0.350 0.000 1.146 259 Y CA 1.627 59.578 58.100 -0.249 0.000 1.164 259 Y CB -0.386 37.880 38.460 -0.323 0.000 0.982 259 Y HN 0.198 nan 8.280 nan 0.000 0.515 260 L N -0.105 120.742 121.223 -0.628 0.000 2.131 260 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 260 L C 2.614 179.250 176.870 -0.389 0.000 1.092 260 L CA 1.348 55.806 54.840 -0.637 0.000 0.759 260 L CB -0.496 41.317 42.059 -0.409 0.000 0.903 260 L HN 0.193 nan 8.230 nan 0.000 0.435 261 R N 0.368 120.719 120.500 -0.248 0.000 2.073 261 R HA -0.064 4.275 4.340 -0.001 0.000 0.229 261 R C 0.996 177.201 176.300 -0.158 0.000 1.120 261 R CA 0.271 56.276 56.100 -0.158 0.000 0.967 261 R CB -0.258 29.989 30.300 -0.089 0.000 0.862 261 R HN 0.414 nan 8.270 nan 0.000 0.436 262 R N 1.158 121.559 120.500 -0.165 0.000 2.623 262 R HA 0.067 4.407 4.340 -0.001 0.000 0.271 262 R C -0.574 175.628 176.300 -0.163 0.000 1.043 262 R CA -0.336 55.688 56.100 -0.126 0.000 1.083 262 R CB 0.279 30.534 30.300 -0.076 0.000 0.974 262 R HN -0.033 nan 8.270 nan 0.000 0.436 263 C N 3.764 122.998 119.300 -0.110 0.000 2.648 263 C HA 0.312 4.772 4.460 -0.001 0.000 0.415 263 C C 1.251 176.175 174.990 -0.109 0.000 1.366 263 C CA 0.110 59.065 59.018 -0.105 0.000 1.756 263 C CB -0.233 27.467 27.740 -0.068 0.000 2.549 263 C HN 0.871 nan 8.230 nan 0.000 0.597 264 G N 1.849 110.572 108.800 -0.128 0.000 2.477 264 G HA2 0.473 4.432 3.960 -0.001 0.000 0.304 264 G HA3 0.473 4.432 3.960 -0.001 0.000 0.304 264 G C -0.621 174.232 174.900 -0.078 0.000 1.175 264 G CA -0.168 44.862 45.100 -0.116 0.000 0.907 264 G HN 0.699 nan 8.290 nan 0.000 0.509 265 Q N 0.202 119.963 119.800 -0.065 0.000 2.281 265 Q HA 0.218 4.557 4.340 -0.001 0.000 0.267 265 Q C 0.375 176.344 176.000 -0.051 0.000 1.053 265 Q CA 0.474 56.246 55.803 -0.050 0.000 0.905 265 Q CB 0.197 28.909 28.738 -0.045 0.000 1.195 265 Q HN 0.557 nan 8.270 nan 0.000 0.398 266 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 266 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 266 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 266 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481