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 2fmo_1_A DATA FIRST_RESID 22 DATA SEQUENCE QINVSFEFFP PRTSEMEQTL WNSIDRLSSL KPKFVSVTYG AXXXXXDRTH DATA SEQUENCE SIIKGIKDRT GLEAAPHLTC IDATPDELRT IARDYWNNGI RHIVALRGDL DATA SEQUENCE XXXXXXXEMY ASDLVTLLKE VADFDISVAA YPEVHPEAKS AQADLLNLKR DATA SEQUENCE KVDAGVNRAI TQFFFDVESY LRFRDRCVSA GIDVEIIPGI LPVSNFKQAK DATA SEQUENCE KFADMTNVRI PAWMAQMFDG LDDDAETRKL VGANIAMDMV KILSREGVKD DATA SEQUENCE FHFYTLNRAE MSYAICHTLG VRP 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.030 176.000 0.050 0.000 1.003 22 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 22 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 23 I N 2.822 123.429 120.570 0.063 0.000 2.336 23 I HA 0.438 4.607 4.170 -0.001 0.000 0.292 23 I C -0.676 175.497 176.117 0.094 0.000 0.991 23 I CA -1.127 60.240 61.300 0.112 0.000 1.227 23 I CB 1.759 39.854 38.000 0.159 0.000 1.366 23 I HN 0.251 nan 8.210 nan 0.000 0.466 24 N N 6.074 124.831 118.700 0.094 0.000 2.479 24 N HA 0.471 5.210 4.740 -0.001 0.000 0.285 24 N C -0.699 174.841 175.510 0.051 0.000 1.075 24 N CA -0.236 52.845 53.050 0.051 0.000 0.967 24 N CB 2.481 40.993 38.487 0.042 0.000 1.137 24 N HN 0.405 nan 8.380 nan 0.000 0.472 25 V N -1.048 118.834 119.914 -0.054 0.000 2.962 25 V HA 0.854 4.973 4.120 -0.001 0.000 0.313 25 V C -0.191 175.611 176.094 -0.487 0.000 1.099 25 V CA -0.901 61.308 62.300 -0.151 0.000 0.971 25 V CB 1.733 33.489 31.823 -0.113 0.000 1.028 25 V HN 0.702 nan 8.190 nan 0.000 0.430 26 S N 2.065 117.399 115.700 -0.612 0.000 2.549 26 S HA 0.852 5.322 4.470 -0.001 0.000 0.280 26 S C -1.198 172.944 174.600 -0.763 0.000 1.109 26 S CA -0.609 57.079 58.200 -0.853 0.000 0.905 26 S CB 1.580 64.040 63.200 -1.232 0.000 1.081 26 S HN 0.724 nan 8.310 nan 0.000 0.477 27 F N 0.861 120.646 119.950 -0.275 0.000 2.467 27 F HA 0.532 5.058 4.527 -0.001 0.000 0.336 27 F C 0.469 175.886 175.800 -0.638 0.000 1.123 27 F CA -0.671 57.056 58.000 -0.454 0.000 0.964 27 F CB 1.715 40.462 39.000 -0.421 0.000 1.136 27 F HN 0.727 nan 8.300 nan 0.000 0.447 28 E N 3.742 123.610 120.200 -0.553 0.000 2.175 28 E HA 0.545 4.894 4.350 -0.001 0.000 0.278 28 E C -1.583 174.697 176.600 -0.534 0.000 0.969 28 E CA -0.402 55.795 56.400 -0.337 0.000 0.796 28 E CB 1.085 30.746 29.700 -0.065 0.000 1.104 28 E HN 0.469 nan 8.360 nan 0.000 0.395 29 F N 2.936 122.910 119.950 0.039 0.000 2.631 29 F HA 0.559 5.085 4.527 -0.001 0.000 0.328 29 F C -0.401 175.393 175.800 -0.011 0.000 1.067 29 F CA -1.067 56.890 58.000 -0.073 0.000 0.969 29 F CB 1.090 39.961 39.000 -0.215 0.000 1.332 29 F HN 0.394 nan 8.300 nan 0.000 0.490 30 F N -1.220 118.815 119.950 0.140 0.000 2.588 30 F HA 0.813 5.339 4.527 -0.001 0.000 0.314 30 F C -3.272 172.544 175.800 0.026 0.000 1.069 30 F CA -3.682 54.348 58.000 0.050 0.000 0.931 30 F CB 0.670 39.688 39.000 0.030 0.000 1.260 30 F HN 0.041 nan 8.300 nan 0.000 0.465 31 P HA 0.148 nan 4.420 nan 0.000 0.266 31 P C -2.434 174.981 177.300 0.191 0.000 1.215 31 P CA -0.514 62.669 63.100 0.139 0.000 0.763 31 P CB 0.066 31.872 31.700 0.176 0.000 0.806 32 P HA 0.069 nan 4.420 nan 0.000 0.268 32 P C 0.566 177.949 177.300 0.137 0.000 1.205 32 P CA 0.168 63.311 63.100 0.071 0.000 0.771 32 P CB 0.755 32.434 31.700 -0.034 0.000 0.858 33 R N 0.843 121.442 120.500 0.165 0.000 2.334 33 R HA 0.235 4.574 4.340 -0.001 0.000 0.212 33 R C 1.243 177.597 176.300 0.091 0.000 0.897 33 R CA 1.118 57.291 56.100 0.123 0.000 1.056 33 R CB -0.752 29.619 30.300 0.118 0.000 1.046 33 R HN 0.777 nan 8.270 nan 0.000 0.513 34 T N -6.483 108.123 114.554 0.087 0.000 2.841 34 T HA 0.597 4.946 4.350 -0.001 0.000 0.296 34 T C 1.412 176.149 174.700 0.061 0.000 1.166 34 T CA 0.248 62.388 62.100 0.066 0.000 1.007 34 T CB 1.411 70.315 68.868 0.060 0.000 1.253 34 T HN 0.221 nan 8.240 nan 0.000 0.511 35 S N 0.306 116.037 115.700 0.052 0.000 2.368 35 S HA -0.037 4.432 4.470 -0.001 0.000 0.224 35 S C 1.723 176.353 174.600 0.048 0.000 1.029 35 S CA 1.745 59.976 58.200 0.052 0.000 0.988 35 S CB -0.823 62.401 63.200 0.040 0.000 0.838 35 S HN 0.820 nan 8.310 nan 0.000 0.462 36 E N 0.400 120.624 120.200 0.040 0.000 2.051 36 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 36 E C 1.943 178.560 176.600 0.027 0.000 0.991 36 E CA 1.396 57.815 56.400 0.032 0.000 0.799 36 E CB -0.305 29.412 29.700 0.029 0.000 0.748 36 E HN 0.647 nan 8.360 nan 0.000 0.449 37 M N 0.654 120.272 119.600 0.031 0.000 2.279 37 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 37 M C 1.786 178.061 176.300 -0.042 0.000 1.062 37 M CA 1.479 56.781 55.300 0.003 0.000 1.099 37 M CB -0.075 32.553 32.600 0.046 0.000 1.394 37 M HN 0.001 nan 8.290 nan 0.000 0.426 38 E N 0.044 120.253 120.200 0.016 0.000 2.031 38 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 38 E C 2.171 178.850 176.600 0.133 0.000 0.994 38 E CA 2.602 59.043 56.400 0.067 0.000 0.800 38 E CB -0.489 29.300 29.700 0.149 0.000 0.752 38 E HN 0.668 nan 8.360 nan 0.000 0.447 39 Q N -0.253 119.615 119.800 0.114 0.000 2.096 39 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 39 Q C 2.463 178.493 176.000 0.050 0.000 0.982 39 Q CA 2.294 58.164 55.803 0.112 0.000 0.850 39 Q CB -1.609 27.164 28.738 0.058 0.000 0.901 39 Q HN 0.431 nan 8.270 nan 0.000 0.422 40 T N 0.907 115.454 114.554 -0.012 0.000 2.684 40 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 40 T C 1.967 176.589 174.700 -0.130 0.000 1.036 40 T CA 1.499 63.566 62.100 -0.056 0.000 1.148 40 T CB -0.434 68.403 68.868 -0.053 0.000 0.863 40 T HN 0.485 nan 8.240 nan 0.000 0.436 41 L N -0.000 121.078 121.223 -0.242 0.000 1.970 41 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 41 L C 2.083 178.639 176.870 -0.523 0.000 1.071 41 L CA 1.792 56.348 54.840 -0.473 0.000 0.751 41 L CB -1.011 40.615 42.059 -0.722 0.000 0.889 41 L HN 0.414 nan 8.230 nan 0.000 0.432 42 W N 0.072 121.250 121.300 -0.203 0.000 2.350 42 W HA -0.184 4.476 4.660 -0.001 0.000 0.289 42 W C 2.491 178.916 176.519 -0.156 0.000 1.215 42 W CA 0.979 58.211 57.345 -0.187 0.000 1.236 42 W CB -0.575 28.805 29.460 -0.133 0.000 1.130 42 W HN 0.271 nan 8.180 nan 0.000 0.541 43 N N -0.153 118.574 118.700 0.046 0.000 2.142 43 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 43 N C 1.707 177.180 175.510 -0.062 0.000 1.023 43 N CA 1.725 54.773 53.050 -0.003 0.000 0.852 43 N CB -0.887 37.588 38.487 -0.021 0.000 0.998 43 N HN 0.017 nan 8.380 nan 0.000 0.424 44 S N 1.322 116.958 115.700 -0.107 0.000 2.368 44 S HA 0.033 4.503 4.470 -0.001 0.000 0.225 44 S C 2.120 176.651 174.600 -0.116 0.000 1.030 44 S CA 0.500 58.634 58.200 -0.109 0.000 0.999 44 S CB -0.130 63.026 63.200 -0.074 0.000 0.844 44 S HN 0.260 nan 8.310 nan 0.000 0.459 45 I N 1.703 122.136 120.570 -0.228 0.000 2.208 45 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 45 I C 2.036 178.130 176.117 -0.038 0.000 1.097 45 I CA 1.249 62.411 61.300 -0.229 0.000 1.363 45 I CB -0.452 37.339 38.000 -0.349 0.000 1.051 45 I HN 0.193 nan 8.210 nan 0.000 0.413 46 D N 0.359 120.754 120.400 -0.009 0.000 2.097 46 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 46 D C 2.178 178.481 176.300 0.005 0.000 0.989 46 D CA 1.171 55.182 54.000 0.019 0.000 0.827 46 D CB -0.253 40.557 40.800 0.017 0.000 0.966 46 D HN 0.109 nan 8.370 nan 0.000 0.456 47 R N 0.605 121.081 120.500 -0.039 0.000 2.082 47 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 47 R C 2.403 178.717 176.300 0.025 0.000 1.136 47 R CA 1.069 57.128 56.100 -0.069 0.000 0.935 47 R CB -0.724 29.470 30.300 -0.175 0.000 0.842 47 R HN 0.162 nan 8.270 nan 0.000 0.430 48 L N 0.591 121.796 121.223 -0.031 0.000 2.131 48 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 48 L C 2.465 179.411 176.870 0.127 0.000 1.092 48 L CA 1.492 56.280 54.840 -0.088 0.000 0.759 48 L CB -0.643 41.111 42.059 -0.508 0.000 0.903 48 L HN 0.418 nan 8.230 nan 0.000 0.435 49 S N -0.283 115.499 115.700 0.136 0.000 2.383 49 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 49 S C 2.083 176.777 174.600 0.157 0.000 1.030 49 S CA 1.289 59.592 58.200 0.172 0.000 1.002 49 S CB -0.780 62.495 63.200 0.125 0.000 0.829 49 S HN 0.556 nan 8.310 nan 0.000 0.467 50 S N 1.697 117.481 115.700 0.140 0.000 2.528 50 S HA 0.112 4.581 4.470 -0.001 0.000 0.244 50 S C 1.458 176.139 174.600 0.135 0.000 0.982 50 S CA 0.735 59.013 58.200 0.131 0.000 0.953 50 S CB -0.820 62.463 63.200 0.139 0.000 0.754 50 S HN 0.600 nan 8.310 nan 0.000 0.529 51 L N -0.052 121.268 121.223 0.163 0.000 2.607 51 L HA 0.297 4.636 4.340 -0.001 0.000 0.228 51 L C 1.369 178.313 176.870 0.123 0.000 1.123 51 L CA 0.254 55.170 54.840 0.126 0.000 0.890 51 L CB -1.027 41.126 42.059 0.156 0.000 1.103 51 L HN 0.466 nan 8.230 nan 0.000 0.468 52 K N 0.625 121.107 120.400 0.137 0.000 3.689 52 K HA -0.167 4.152 4.320 -0.001 0.000 0.276 52 K C -2.245 174.408 176.600 0.087 0.000 0.932 52 K CA 0.774 57.126 56.287 0.109 0.000 0.758 52 K CB -3.019 29.526 32.500 0.075 0.000 1.500 52 K HN 0.365 nan 8.250 nan 0.000 0.448 53 P HA 0.131 nan 4.420 nan 0.000 0.270 53 P C 0.562 177.856 177.300 -0.010 0.000 1.223 53 P CA -0.164 62.904 63.100 -0.054 0.000 0.785 53 P CB 1.021 32.628 31.700 -0.155 0.000 0.923 54 K N 0.861 121.229 120.400 -0.055 0.000 2.209 54 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 54 K C 0.287 177.054 176.600 0.279 0.000 1.048 54 K CA 0.986 57.333 56.287 0.099 0.000 0.940 54 K CB -0.212 32.371 32.500 0.139 0.000 0.729 54 K HN 0.606 nan 8.250 nan 0.000 0.451 55 F N -3.213 116.786 119.950 0.081 0.000 2.843 55 F HA 0.318 4.845 4.527 -0.001 0.000 0.323 55 F C -1.607 174.288 175.800 0.158 0.000 1.142 55 F CA -1.629 56.457 58.000 0.142 0.000 0.925 55 F CB 0.738 39.868 39.000 0.216 0.000 1.277 55 F HN -0.260 nan 8.300 nan 0.000 0.446 56 V N 0.132 120.270 119.914 0.374 0.000 2.914 56 V HA 0.980 5.100 4.120 -0.001 0.000 0.314 56 V C -0.556 175.818 176.094 0.465 0.000 1.084 56 V CA -0.247 62.258 62.300 0.342 0.000 0.963 56 V CB 1.074 33.190 31.823 0.488 0.000 1.025 56 V HN 1.581 nan 8.190 nan 0.000 0.432 57 S N 1.485 117.444 115.700 0.432 0.000 2.632 57 S HA 0.925 5.395 4.470 -0.001 0.000 0.289 57 S C -1.016 173.745 174.600 0.269 0.000 1.115 57 S CA -0.764 57.680 58.200 0.407 0.000 0.889 57 S CB 1.907 65.484 63.200 0.628 0.000 1.116 57 S HN 1.292 nan 8.310 nan 0.000 0.486 58 V N 2.160 122.144 119.914 0.116 0.000 2.577 58 V HA 0.560 4.679 4.120 -0.001 0.000 0.303 58 V C 0.520 176.449 176.094 -0.276 0.000 1.042 58 V CA -0.542 61.755 62.300 -0.005 0.000 0.872 58 V CB 1.701 33.575 31.823 0.085 0.000 0.998 58 V HN 1.189 nan 8.190 nan 0.000 0.423 59 T N 1.415 115.781 114.554 -0.312 0.000 2.856 59 T HA 0.370 4.719 4.350 -0.001 0.000 0.306 59 T C -0.707 174.085 174.700 0.152 0.000 1.062 59 T CA -0.059 61.908 62.100 -0.222 0.000 1.083 59 T CB 0.775 69.624 68.868 -0.031 0.000 0.984 59 T HN 0.667 nan 8.240 nan 0.000 0.542 60 Y N 0.792 121.152 120.300 0.100 0.000 2.326 60 Y HA 0.544 5.093 4.550 -0.001 0.000 0.329 60 Y C 0.175 176.139 175.900 0.107 0.000 0.973 60 Y CA -1.643 56.533 58.100 0.127 0.000 1.162 60 Y CB 0.890 39.450 38.460 0.166 0.000 1.147 60 Y HN 1.063 nan 8.280 nan 0.000 0.456 61 G N 5.161 113.800 108.800 -0.269 0.000 2.327 61 G HA2 0.411 4.371 3.960 -0.001 0.000 0.278 61 G HA3 0.411 4.371 3.960 -0.001 0.000 0.278 61 G C 0.231 174.704 174.900 -0.712 0.000 1.145 61 G CA 0.196 45.090 45.100 -0.345 0.000 1.097 61 G HN 1.007 nan 8.290 nan 0.000 0.430 69 R N 0.822 121.437 120.500 0.191 0.000 2.276 69 R HA 0.396 4.735 4.340 -0.001 0.000 0.196 69 R C 2.431 178.842 176.300 0.185 0.000 0.961 69 R CA 1.954 58.158 56.100 0.173 0.000 1.024 69 R CB -1.439 28.951 30.300 0.151 0.000 0.940 69 R HN 0.476 nan 8.270 nan 0.000 0.480 70 T N -0.056 114.629 114.554 0.219 0.000 2.652 70 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 70 T C 1.866 176.699 174.700 0.222 0.000 1.039 70 T CA 1.785 64.014 62.100 0.214 0.000 1.153 70 T CB -0.511 68.508 68.868 0.250 0.000 0.863 70 T HN 0.811 nan 8.240 nan 0.000 0.428 71 H N 0.805 119.987 119.070 0.187 0.000 2.353 71 H HA -0.046 4.510 4.556 -0.001 0.000 0.298 71 H C 2.510 177.951 175.328 0.188 0.000 1.103 71 H CA 1.914 58.110 56.048 0.247 0.000 1.293 71 H CB -0.554 29.324 29.762 0.194 0.000 1.372 71 H HN 0.258 nan 8.280 nan 0.000 0.501 72 S N -0.712 115.021 115.700 0.055 0.000 2.368 72 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 72 S C 2.148 176.783 174.600 0.058 0.000 1.029 72 S CA 1.184 59.387 58.200 0.004 0.000 0.988 72 S CB -0.289 62.969 63.200 0.096 0.000 0.838 72 S HN 0.420 nan 8.310 nan 0.000 0.462 73 I N 2.307 122.948 120.570 0.118 0.000 2.179 73 I HA -0.143 4.026 4.170 -0.001 0.000 0.242 73 I C 2.306 178.494 176.117 0.118 0.000 1.088 73 I CA 1.053 62.446 61.300 0.156 0.000 1.357 73 I CB -1.397 36.624 38.000 0.035 0.000 1.051 73 I HN 0.333 nan 8.210 nan 0.000 0.409 74 I N 1.543 122.147 120.570 0.058 0.000 2.091 74 I HA -0.354 3.815 4.170 -0.001 0.000 0.239 74 I C 2.996 179.134 176.117 0.035 0.000 1.061 74 I CA 2.407 63.731 61.300 0.041 0.000 1.317 74 I CB -1.578 36.429 38.000 0.013 0.000 1.031 74 I HN 0.254 nan 8.210 nan 0.000 0.401 75 K N 0.953 121.329 120.400 -0.039 0.000 2.063 75 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 75 K C 2.314 178.933 176.600 0.031 0.000 1.048 75 K CA 1.626 57.893 56.287 -0.033 0.000 0.928 75 K CB -1.853 30.574 32.500 -0.123 0.000 0.713 75 K HN 0.550 nan 8.250 nan 0.000 0.442 76 G N 0.917 109.768 108.800 0.084 0.000 2.440 76 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 76 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 76 G C 1.814 176.834 174.900 0.200 0.000 1.154 76 G CA 1.161 46.332 45.100 0.119 0.000 0.767 76 G HN 0.540 nan 8.290 nan 0.000 0.552 77 I N 1.263 122.000 120.570 0.278 0.000 2.202 77 I HA -0.055 4.114 4.170 -0.001 0.000 0.242 77 I C 3.405 179.603 176.117 0.135 0.000 1.091 77 I CA 1.556 62.994 61.300 0.230 0.000 1.368 77 I CB -0.364 37.711 38.000 0.125 0.000 1.058 77 I HN 0.301 nan 8.210 nan 0.000 0.410 78 K N 0.586 121.044 120.400 0.098 0.000 2.009 78 K HA -0.228 4.091 4.320 -0.001 0.000 0.210 78 K C 1.642 178.274 176.600 0.052 0.000 1.049 78 K CA 2.166 58.496 56.287 0.071 0.000 0.929 78 K CB -1.211 31.320 32.500 0.051 0.000 0.714 78 K HN 0.371 nan 8.250 nan 0.000 0.440 79 D N -0.759 119.662 120.400 0.036 0.000 2.312 79 D HA -0.074 4.566 4.640 -0.001 0.000 0.211 79 D C 1.923 178.225 176.300 0.003 0.000 0.964 79 D CA 0.785 54.792 54.000 0.012 0.000 0.877 79 D CB 0.111 40.906 40.800 -0.007 0.000 0.924 79 D HN 0.533 nan 8.370 nan 0.000 0.515 80 R N 0.381 120.893 120.500 0.019 0.000 2.175 80 R HA -0.027 4.312 4.340 -0.001 0.000 0.202 80 R C 1.759 178.083 176.300 0.039 0.000 1.018 80 R CA 1.264 57.369 56.100 0.008 0.000 1.029 80 R CB 0.331 30.631 30.300 -0.000 0.000 0.959 80 R HN 0.194 nan 8.270 nan 0.000 0.480 81 T N -4.908 109.687 114.554 0.068 0.000 2.959 81 T HA 0.240 4.589 4.350 -0.001 0.000 0.254 81 T C 1.223 175.965 174.700 0.070 0.000 1.003 81 T CA 0.602 62.746 62.100 0.074 0.000 0.950 81 T CB 1.000 69.928 68.868 0.100 0.000 1.090 81 T HN 0.310 nan 8.240 nan 0.000 0.503 82 G N 1.663 110.502 108.800 0.066 0.000 2.179 82 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 82 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 82 G C -0.026 174.920 174.900 0.077 0.000 0.977 82 G CA 0.352 45.488 45.100 0.060 0.000 0.641 82 G HN 0.664 nan 8.290 nan 0.000 0.533 83 L N 0.550 121.834 121.223 0.101 0.000 2.453 83 L HA 0.408 4.747 4.340 -0.001 0.000 0.261 83 L C 1.080 178.033 176.870 0.137 0.000 1.179 83 L CA -0.461 54.457 54.840 0.129 0.000 0.813 83 L CB 0.764 42.920 42.059 0.163 0.000 1.110 83 L HN 0.351 nan 8.230 nan 0.000 0.466 84 E N 1.824 122.124 120.200 0.166 0.000 2.166 84 E HA 0.328 4.677 4.350 -0.001 0.000 0.279 84 E C -0.886 175.851 176.600 0.229 0.000 1.095 84 E CA -0.576 55.930 56.400 0.177 0.000 0.888 84 E CB 0.897 30.719 29.700 0.203 0.000 1.041 84 E HN 0.593 nan 8.360 nan 0.000 0.414 85 A N 4.079 126.995 122.820 0.160 0.000 2.258 85 A HA 0.609 4.929 4.320 -0.001 0.000 0.316 85 A C -0.391 177.234 177.584 0.067 0.000 1.279 85 A CA -0.357 51.774 52.037 0.157 0.000 0.876 85 A CB 1.187 20.258 19.000 0.119 0.000 1.170 85 A HN 0.673 nan 8.150 nan 0.000 0.520 86 A N 5.648 128.493 122.820 0.042 0.000 2.253 86 A HA 0.719 5.038 4.320 -0.001 0.000 0.316 86 A C -2.508 175.036 177.584 -0.067 0.000 1.327 86 A CA -1.688 50.230 52.037 -0.199 0.000 0.917 86 A CB 0.174 18.689 19.000 -0.808 0.000 1.162 86 A HN 0.609 nan 8.150 nan 0.000 0.535 87 P HA 0.131 nan 4.420 nan 0.000 0.275 87 P C -0.673 176.686 177.300 0.098 0.000 1.228 87 P CA 0.099 63.179 63.100 -0.034 0.000 0.786 87 P CB 0.604 32.130 31.700 -0.290 0.000 0.927 88 H N 1.003 120.094 119.070 0.035 0.000 2.487 88 H HA 0.453 5.008 4.556 -0.001 0.000 0.333 88 H C -0.396 175.011 175.328 0.131 0.000 1.114 88 H CA -0.689 55.412 56.048 0.088 0.000 1.310 88 H CB 1.440 31.306 29.762 0.174 0.000 1.462 88 H HN 0.276 nan 8.280 nan 0.000 0.516 89 L N 2.404 123.753 121.223 0.210 0.000 2.436 89 L HA 0.278 4.618 4.340 -0.001 0.000 0.268 89 L C -0.204 176.806 176.870 0.234 0.000 0.974 89 L CA -0.354 54.600 54.840 0.190 0.000 0.826 89 L CB 2.082 44.190 42.059 0.081 0.000 1.291 89 L HN 0.790 nan 8.230 nan 0.000 0.406 90 T N -0.238 114.530 114.554 0.357 0.000 2.927 90 T HA 0.394 4.743 4.350 -0.001 0.000 0.286 90 T C 0.440 175.250 174.700 0.183 0.000 1.040 90 T CA -0.492 61.758 62.100 0.250 0.000 1.010 90 T CB 1.270 70.277 68.868 0.231 0.000 1.177 90 T HN 0.637 nan 8.240 nan 0.000 0.546 91 C N 0.915 120.283 119.300 0.113 0.000 2.780 91 C HA 0.428 4.888 4.460 -0.001 0.000 0.287 91 C C 0.390 175.413 174.990 0.055 0.000 1.288 91 C CA -0.672 58.387 59.018 0.068 0.000 1.713 91 C CB -1.751 26.005 27.740 0.026 0.000 1.955 91 C HN 0.614 nan 8.230 nan 0.000 0.613 92 I N 2.370 122.986 120.570 0.077 0.000 2.352 92 I HA 0.172 4.342 4.170 -0.001 0.000 0.290 92 I C 0.593 176.748 176.117 0.064 0.000 1.036 92 I CA 0.739 62.065 61.300 0.043 0.000 1.336 92 I CB -0.378 37.627 38.000 0.009 0.000 1.407 92 I HN 0.254 nan 8.210 nan 0.000 0.497 93 D N 5.129 125.552 120.400 0.039 0.000 2.716 93 D HA -0.172 4.467 4.640 -0.001 0.000 0.239 93 D C -0.645 175.691 176.300 0.060 0.000 1.125 93 D CA 1.084 55.110 54.000 0.043 0.000 0.681 93 D CB -0.536 40.292 40.800 0.047 0.000 1.070 93 D HN 0.835 nan 8.370 nan 0.000 0.432 94 A N 0.092 122.941 122.820 0.048 0.000 2.488 94 A HA 0.662 4.981 4.320 -0.001 0.000 0.295 94 A C 0.228 177.825 177.584 0.021 0.000 1.045 94 A CA -0.084 51.979 52.037 0.042 0.000 0.703 94 A CB 1.329 20.367 19.000 0.064 0.000 1.271 94 A HN 0.468 nan 8.150 nan 0.000 0.400 95 T N 0.406 114.967 114.554 0.012 0.000 2.922 95 T HA 0.563 4.912 4.350 -0.001 0.000 0.285 95 T C -1.925 172.777 174.700 0.004 0.000 1.005 95 T CA -1.658 60.444 62.100 0.004 0.000 1.061 95 T CB 1.160 70.029 68.868 0.001 0.000 1.007 95 T HN 0.192 nan 8.240 nan 0.000 0.502 96 P HA -0.065 nan 4.420 nan 0.000 0.217 96 P C 1.530 178.832 177.300 0.002 0.000 1.148 96 P CA 1.966 65.069 63.100 0.004 0.000 0.834 96 P CB -0.372 31.330 31.700 0.003 0.000 0.783 97 D N -0.233 120.166 120.400 -0.001 0.000 2.117 97 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 97 D C 1.821 178.116 176.300 -0.008 0.000 0.982 97 D CA 1.272 55.270 54.000 -0.004 0.000 0.828 97 D CB -1.005 39.792 40.800 -0.005 0.000 0.967 97 D HN 0.334 nan 8.370 nan 0.000 0.464 98 E N -0.130 120.064 120.200 -0.010 0.000 2.047 98 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 98 E C 2.481 179.064 176.600 -0.028 0.000 0.987 98 E CA 0.597 56.984 56.400 -0.021 0.000 0.799 98 E CB -0.139 29.552 29.700 -0.014 0.000 0.752 98 E HN 0.504 nan 8.360 nan 0.000 0.449 99 L N 0.774 121.989 121.223 -0.013 0.000 1.989 99 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 99 L C 2.648 179.516 176.870 -0.003 0.000 1.071 99 L CA 1.469 56.303 54.840 -0.010 0.000 0.749 99 L CB -0.523 41.541 42.059 0.008 0.000 0.890 99 L HN 0.080 nan 8.230 nan 0.000 0.431 100 R N -0.653 119.852 120.500 0.008 0.000 2.117 100 R HA -0.157 4.183 4.340 -0.001 0.000 0.243 100 R C 2.238 178.550 176.300 0.020 0.000 1.143 100 R CA 1.896 58.011 56.100 0.024 0.000 0.968 100 R CB -0.836 29.473 30.300 0.015 0.000 0.863 100 R HN 0.437 nan 8.270 nan 0.000 0.444 101 T N 1.439 115.987 114.554 -0.010 0.000 2.674 101 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 101 T C 1.982 176.645 174.700 -0.061 0.000 1.039 101 T CA 1.269 63.351 62.100 -0.029 0.000 1.150 101 T CB -0.187 68.654 68.868 -0.046 0.000 0.864 101 T HN 0.145 nan 8.240 nan 0.000 0.427 102 I N 1.493 121.997 120.570 -0.111 0.000 2.127 102 I HA -0.218 3.952 4.170 -0.001 0.000 0.241 102 I C 3.005 179.048 176.117 -0.124 0.000 1.075 102 I CA 1.219 62.370 61.300 -0.248 0.000 1.334 102 I CB -0.612 37.225 38.000 -0.272 0.000 1.040 102 I HN 0.205 nan 8.210 nan 0.000 0.405 103 A N 0.632 123.482 122.820 0.049 0.000 1.917 103 A HA -0.293 4.027 4.320 -0.001 0.000 0.219 103 A C 2.455 180.289 177.584 0.417 0.000 1.182 103 A CA 2.120 54.306 52.037 0.247 0.000 0.633 103 A CB -0.734 18.389 19.000 0.205 0.000 0.819 103 A HN 0.365 nan 8.150 nan 0.000 0.448 104 R N -0.910 119.726 120.500 0.226 0.000 2.075 104 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 104 R C 2.208 178.641 176.300 0.221 0.000 1.126 104 R CA 1.830 58.054 56.100 0.207 0.000 0.963 104 R CB -0.687 29.666 30.300 0.087 0.000 0.858 104 R HN 0.625 nan 8.270 nan 0.000 0.435 105 D N -0.623 119.834 120.400 0.095 0.000 2.144 105 D HA -0.208 4.432 4.640 -0.001 0.000 0.199 105 D C 1.698 178.098 176.300 0.166 0.000 0.984 105 D CA 1.303 55.323 54.000 0.033 0.000 0.834 105 D CB -0.464 40.234 40.800 -0.169 0.000 0.955 105 D HN 0.238 nan 8.370 nan 0.000 0.465 106 Y N -1.006 119.415 120.300 0.202 0.000 2.133 106 Y HA -0.034 4.515 4.550 -0.001 0.000 0.287 106 Y C 2.490 178.597 175.900 0.346 0.000 1.134 106 Y CA 0.499 58.762 58.100 0.271 0.000 1.133 106 Y CB -0.915 37.706 38.460 0.268 0.000 0.987 106 Y HN 0.482 nan 8.280 nan 0.000 0.502 107 W N 1.668 123.254 121.300 0.477 0.000 2.325 107 W HA -0.238 4.421 4.660 -0.001 0.000 0.299 107 W C 0.968 177.556 176.519 0.114 0.000 1.215 107 W CA 1.924 59.400 57.345 0.218 0.000 1.244 107 W CB -0.436 29.017 29.460 -0.012 0.000 1.140 107 W HN 0.154 nan 8.180 nan 0.000 0.523 108 N N 0.551 119.476 118.700 0.376 0.000 2.521 108 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 108 N C 1.014 176.611 175.510 0.145 0.000 1.146 108 N CA 1.261 54.454 53.050 0.238 0.000 0.893 108 N CB -0.882 37.730 38.487 0.208 0.000 0.975 108 N HN 0.463 nan 8.380 nan 0.000 0.451 109 N N -0.110 118.691 118.700 0.168 0.000 2.273 109 N HA 0.336 5.076 4.740 -0.001 0.000 0.231 109 N C 1.175 176.736 175.510 0.085 0.000 1.134 109 N CA 0.239 53.384 53.050 0.157 0.000 0.856 109 N CB -0.091 38.565 38.487 0.281 0.000 1.068 109 N HN 0.164 nan 8.380 nan 0.000 0.510 110 G N 0.140 108.930 108.800 -0.016 0.000 2.153 110 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.252 110 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.252 110 G C 0.057 174.911 174.900 -0.076 0.000 0.994 110 G CA 0.458 45.505 45.100 -0.087 0.000 0.698 110 G HN 0.649 nan 8.290 nan 0.000 0.521 111 I N 0.423 120.983 120.570 -0.017 0.000 2.361 111 I HA 0.518 4.687 4.170 -0.001 0.000 0.282 111 I C 1.301 177.484 176.117 0.111 0.000 1.075 111 I CA 0.080 61.403 61.300 0.039 0.000 1.205 111 I CB 0.893 38.943 38.000 0.082 0.000 1.406 111 I HN 0.164 nan 8.210 nan 0.000 0.481 112 R N 4.320 124.810 120.500 -0.016 0.000 2.468 112 R HA 0.201 4.540 4.340 -0.001 0.000 0.280 112 R C 0.110 176.646 176.300 0.392 0.000 0.963 112 R CA 0.069 56.172 56.100 0.005 0.000 1.083 112 R CB -0.376 29.570 30.300 -0.589 0.000 1.200 112 R HN 0.733 nan 8.270 nan 0.000 0.541 113 H N -0.656 118.493 119.070 0.132 0.000 2.609 113 H HA 0.710 5.265 4.556 -0.001 0.000 0.344 113 H C -1.421 173.845 175.328 -0.103 0.000 1.040 113 H CA -0.770 55.280 56.048 0.004 0.000 1.216 113 H CB 1.256 30.936 29.762 -0.137 0.000 1.529 113 H HN 0.176 nan 8.280 nan 0.000 0.519 114 I N 5.228 125.797 120.570 -0.002 0.000 2.619 114 I HA 0.143 4.312 4.170 -0.001 0.000 0.292 114 I C -0.640 175.348 176.117 -0.215 0.000 1.100 114 I CA -1.139 60.012 61.300 -0.249 0.000 1.043 114 I CB 2.526 40.309 38.000 -0.362 0.000 1.239 114 I HN 0.338 nan 8.210 nan 0.000 0.420 115 V N 5.048 124.790 119.914 -0.288 0.000 2.339 115 V HA 0.394 4.513 4.120 -0.001 0.000 0.261 115 V C 0.632 176.618 176.094 -0.180 0.000 1.058 115 V CA -0.516 61.600 62.300 -0.306 0.000 0.897 115 V CB 0.833 32.257 31.823 -0.665 0.000 1.052 115 V HN 0.783 nan 8.190 nan 0.000 0.480 116 A N 7.264 130.022 122.820 -0.102 0.000 2.354 116 A HA 0.783 5.103 4.320 -0.001 0.000 0.281 116 A C -0.496 177.091 177.584 0.006 0.000 1.174 116 A CA -0.104 51.912 52.037 -0.035 0.000 0.828 116 A CB 0.044 19.031 19.000 -0.021 0.000 1.099 116 A HN 0.791 nan 8.150 nan 0.000 0.516 117 L N 1.900 123.153 121.223 0.050 0.000 2.371 117 L HA 0.543 4.882 4.340 -0.001 0.000 0.262 117 L C 1.482 178.415 176.870 0.104 0.000 1.006 117 L CA -0.959 53.936 54.840 0.092 0.000 0.818 117 L CB 1.459 43.590 42.059 0.119 0.000 1.354 117 L HN 0.803 nan 8.230 nan 0.000 0.415 118 R N 1.552 122.119 120.500 0.111 0.000 2.057 118 R HA 0.181 4.520 4.340 -0.001 0.000 0.229 118 R C 0.236 176.584 176.300 0.081 0.000 1.136 118 R CA 1.286 57.439 56.100 0.088 0.000 0.952 118 R CB 0.060 30.417 30.300 0.095 0.000 0.848 118 R HN 0.966 nan 8.270 nan 0.000 0.430 119 G N 1.392 110.251 108.800 0.098 0.000 2.697 119 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.684 119 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.684 119 G C -1.611 173.326 174.900 0.060 0.000 1.274 119 G CA -0.400 44.748 45.100 0.080 0.000 0.806 119 G HN 0.230 nan 8.290 nan 0.000 0.644 120 D N 1.256 121.682 120.400 0.042 0.000 2.450 120 D HA 0.300 4.940 4.640 -0.001 0.000 0.247 120 D C 1.704 178.009 176.300 0.007 0.000 1.162 120 D CA 0.266 54.283 54.000 0.028 0.000 0.879 120 D CB 0.772 41.574 40.800 0.003 0.000 1.163 120 D HN 0.488 nan 8.370 nan 0.000 0.472 130 M N 0.436 119.904 119.600 -0.221 0.000 2.409 130 M HA 0.863 5.343 4.480 -0.001 0.000 0.329 130 M C -0.467 175.678 176.300 -0.259 0.000 1.180 130 M CA -0.764 54.423 55.300 -0.188 0.000 1.053 130 M CB 1.253 33.820 32.600 -0.055 0.000 1.586 130 M HN 0.454 nan 8.290 nan 0.000 0.461 131 Y N 0.470 120.767 120.300 -0.005 0.000 2.480 131 Y HA 0.570 5.120 4.550 -0.001 0.000 0.323 131 Y C 1.518 177.418 175.900 0.001 0.000 1.267 131 Y CA 0.021 58.114 58.100 -0.012 0.000 1.336 131 Y CB 1.087 39.532 38.460 -0.024 0.000 1.361 131 Y HN 0.916 nan 8.280 nan 0.000 0.518 132 A N 0.052 122.990 122.820 0.197 0.000 1.940 132 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 132 A C 2.207 179.846 177.584 0.091 0.000 1.176 132 A CA 2.281 54.386 52.037 0.114 0.000 0.631 132 A CB -1.389 17.673 19.000 0.104 0.000 0.814 132 A HN 0.799 nan 8.150 nan 0.000 0.446 133 S N 0.565 116.325 115.700 0.101 0.000 2.383 133 S HA -0.225 4.245 4.470 -0.001 0.000 0.229 133 S C 1.385 176.024 174.600 0.065 0.000 1.030 133 S CA 1.511 59.750 58.200 0.064 0.000 1.002 133 S CB -0.595 62.631 63.200 0.043 0.000 0.829 133 S HN 0.592 nan 8.310 nan 0.000 0.467 134 D N 1.500 121.953 120.400 0.089 0.000 2.144 134 D HA 0.018 4.657 4.640 -0.001 0.000 0.200 134 D C 1.991 178.319 176.300 0.047 0.000 0.978 134 D CA 0.690 54.729 54.000 0.065 0.000 0.833 134 D CB -0.423 40.418 40.800 0.068 0.000 0.961 134 D HN 0.340 nan 8.370 nan 0.000 0.470 135 L N 1.354 122.606 121.223 0.049 0.000 2.046 135 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 135 L C 2.542 179.428 176.870 0.027 0.000 1.077 135 L CA 1.157 56.018 54.840 0.035 0.000 0.747 135 L CB -0.156 41.925 42.059 0.036 0.000 0.896 135 L HN -0.021 nan 8.230 nan 0.000 0.432 136 V N -2.840 117.093 119.914 0.031 0.000 2.295 136 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 136 V C 2.616 178.734 176.094 0.040 0.000 1.049 136 V CA 2.047 64.366 62.300 0.031 0.000 1.024 136 V CB -2.013 29.828 31.823 0.029 0.000 0.648 136 V HN 0.642 nan 8.190 nan 0.000 0.447 137 T N -0.495 114.080 114.554 0.036 0.000 2.720 137 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 137 T C 2.002 176.722 174.700 0.034 0.000 1.037 137 T CA 2.032 64.151 62.100 0.032 0.000 1.144 137 T CB -0.717 68.167 68.868 0.027 0.000 0.864 137 T HN 0.505 nan 8.240 nan 0.000 0.444 138 L N 0.312 121.556 121.223 0.034 0.000 1.994 138 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 138 L C 2.678 179.580 176.870 0.053 0.000 1.071 138 L CA 1.423 56.283 54.840 0.034 0.000 0.745 138 L CB -0.401 41.675 42.059 0.028 0.000 0.892 138 L HN 0.262 nan 8.230 nan 0.000 0.431 139 L N 0.502 121.763 121.223 0.063 0.000 2.042 139 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 139 L C 3.198 180.200 176.870 0.220 0.000 1.076 139 L CA 1.950 56.863 54.840 0.121 0.000 0.749 139 L CB -0.948 41.121 42.059 0.016 0.000 0.893 139 L HN 0.325 nan 8.230 nan 0.000 0.432 140 K N 0.143 120.628 120.400 0.140 0.000 2.209 140 K HA -0.215 4.104 4.320 -0.001 0.000 0.204 140 K C 1.857 178.475 176.600 0.031 0.000 1.048 140 K CA 1.683 58.034 56.287 0.106 0.000 0.940 140 K CB -0.780 31.761 32.500 0.069 0.000 0.729 140 K HN 0.530 nan 8.250 nan 0.000 0.451 141 E N 0.137 120.353 120.200 0.026 0.000 2.204 141 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 141 E C 1.698 178.271 176.600 -0.044 0.000 0.989 141 E CA 1.080 57.473 56.400 -0.010 0.000 0.824 141 E CB -0.001 29.700 29.700 0.001 0.000 0.756 141 E HN 0.344 nan 8.360 nan 0.000 0.477 142 V N 0.295 120.196 119.914 -0.022 0.000 2.649 142 V HA 0.185 4.304 4.120 -0.001 0.000 0.248 142 V C 0.810 176.717 176.094 -0.312 0.000 1.054 142 V CA 0.907 63.157 62.300 -0.083 0.000 1.073 142 V CB 0.147 32.000 31.823 0.050 0.000 0.699 142 V HN 0.393 nan 8.190 nan 0.000 0.463 143 A N -0.471 122.126 122.820 -0.371 0.000 2.490 143 A HA 0.453 4.772 4.320 -0.001 0.000 0.292 143 A C -1.503 175.762 177.584 -0.531 0.000 1.047 143 A CA -0.301 51.229 52.037 -0.845 0.000 0.632 143 A CB 0.443 18.149 19.000 -2.156 0.000 1.323 143 A HN 0.104 nan 8.150 nan 0.000 0.448 144 D N 0.540 120.633 120.400 -0.513 0.000 2.545 144 D HA 0.453 5.093 4.640 -0.001 0.000 0.227 144 D C -0.860 175.594 176.300 0.256 0.000 1.150 144 D CA 0.451 54.431 54.000 -0.033 0.000 1.046 144 D CB -0.729 40.108 40.800 0.062 0.000 1.098 144 D HN 0.244 nan 8.370 nan 0.000 0.502 145 F N 1.399 121.514 119.950 0.275 0.000 2.399 145 F HA 0.184 4.710 4.527 -0.001 0.000 0.342 145 F C 0.952 176.845 175.800 0.154 0.000 1.106 145 F CA -0.775 57.437 58.000 0.352 0.000 1.196 145 F CB 0.858 40.018 39.000 0.266 0.000 1.163 145 F HN 0.125 nan 8.300 nan 0.000 0.547 146 D N 4.182 124.798 120.400 0.360 0.000 2.317 146 D HA 0.303 4.943 4.640 -0.001 0.000 0.252 146 D C -0.614 175.753 176.300 0.112 0.000 1.174 146 D CA 0.135 54.177 54.000 0.071 0.000 0.866 146 D CB 0.297 40.998 40.800 -0.166 0.000 1.127 146 D HN 0.321 nan 8.370 nan 0.000 0.467 147 I N 2.302 122.898 120.570 0.043 0.000 2.509 147 I HA 0.251 4.420 4.170 -0.001 0.000 0.293 147 I C -0.129 175.988 176.117 0.000 0.000 1.020 147 I CA -0.736 60.595 61.300 0.051 0.000 1.088 147 I CB 2.036 40.061 38.000 0.042 0.000 1.267 147 I HN 0.175 nan 8.210 nan 0.000 0.430 148 S N 4.940 120.646 115.700 0.009 0.000 2.482 148 S HA 0.748 5.217 4.470 -0.001 0.000 0.303 148 S C -0.368 174.192 174.600 -0.066 0.000 1.091 148 S CA -0.697 57.482 58.200 -0.035 0.000 1.057 148 S CB 2.173 65.345 63.200 -0.047 0.000 1.031 148 S HN 0.477 nan 8.310 nan 0.000 0.485 149 V N -0.446 119.439 119.914 -0.049 0.000 3.158 149 V HA 1.037 5.156 4.120 -0.001 0.000 0.311 149 V C -0.179 175.891 176.094 -0.040 0.000 1.181 149 V CA -1.399 60.882 62.300 -0.032 0.000 1.054 149 V CB 1.210 33.035 31.823 0.002 0.000 1.085 149 V HN 0.947 nan 8.190 nan 0.000 0.446 150 A N 0.659 123.465 122.820 -0.022 0.000 2.304 150 A HA 0.980 5.300 4.320 -0.001 0.000 0.301 150 A C 0.162 177.637 177.584 -0.182 0.000 1.132 150 A CA -0.007 51.957 52.037 -0.121 0.000 0.819 150 A CB 0.817 19.762 19.000 -0.091 0.000 1.094 150 A HN 2.342 nan 8.150 nan 0.000 0.492 151 A N 0.523 123.112 122.820 -0.385 0.000 2.469 151 A HA 0.755 5.075 4.320 -0.001 0.000 0.299 151 A C -1.682 175.482 177.584 -0.700 0.000 1.098 151 A CA -0.447 51.450 52.037 -0.233 0.000 0.737 151 A CB 0.967 20.030 19.000 0.105 0.000 1.312 151 A HN 0.851 nan 8.150 nan 0.000 0.414 152 Y N 1.059 121.266 120.300 -0.155 0.000 2.594 152 Y HA 0.356 4.905 4.550 -0.001 0.000 0.338 152 Y C -2.139 173.259 175.900 -0.836 0.000 1.019 152 Y CA -1.863 56.037 58.100 -0.333 0.000 1.306 152 Y CB 1.488 39.869 38.460 -0.133 0.000 1.094 152 Y HN 0.510 nan 8.280 nan 0.000 0.534 153 P HA -0.195 nan 4.420 nan 0.000 0.217 153 P C 0.334 177.286 177.300 -0.580 0.000 1.151 153 P CA 1.704 64.071 63.100 -1.221 0.000 0.849 153 P CB 0.365 31.678 31.700 -0.644 0.000 0.787 154 E N -1.061 118.953 120.200 -0.311 0.000 2.437 154 E HA 0.241 4.591 4.350 -0.001 0.000 0.195 154 E C -0.751 175.792 176.600 -0.094 0.000 1.029 154 E CA -0.327 55.985 56.400 -0.146 0.000 0.948 154 E CB 0.211 29.859 29.700 -0.087 0.000 1.082 154 E HN -0.180 nan 8.360 nan 0.000 0.456 155 V N 1.848 121.707 119.914 -0.092 0.000 3.436 155 V HA -0.243 3.876 4.120 -0.001 0.000 0.491 155 V C 0.130 176.191 176.094 -0.053 0.000 0.682 155 V CA 0.330 62.617 62.300 -0.023 0.000 2.037 155 V CB -0.986 30.827 31.823 -0.017 0.000 2.477 155 V HN 0.623 nan 8.190 nan 0.000 0.505 156 H N 8.763 127.701 119.070 -0.221 0.000 2.928 156 H HA 0.093 4.649 4.556 -0.001 0.000 0.338 156 H C -0.996 174.173 175.328 -0.264 0.000 1.047 156 H CA -0.497 55.251 56.048 -0.501 0.000 1.435 156 H CB 1.741 31.034 29.762 -0.782 0.000 1.428 156 H HN 0.504 nan 8.280 nan 0.000 0.590 157 P HA -0.191 nan 4.420 nan 0.000 0.216 157 P C 0.825 178.111 177.300 -0.023 0.000 1.150 157 P CA 1.506 64.462 63.100 -0.240 0.000 0.843 157 P CB 0.314 31.820 31.700 -0.324 0.000 0.787 158 E N -0.136 120.190 120.200 0.211 0.000 2.158 158 E HA 0.099 4.448 4.350 -0.001 0.000 0.191 158 E C 1.038 177.687 176.600 0.081 0.000 0.982 158 E CA -0.064 56.434 56.400 0.163 0.000 0.823 158 E CB -0.293 29.520 29.700 0.188 0.000 0.766 158 E HN 0.203 nan 8.360 nan 0.000 0.468 159 A N 1.314 124.182 122.820 0.080 0.000 2.587 159 A HA 0.111 4.431 4.320 -0.001 0.000 0.233 159 A C 1.494 179.079 177.584 0.001 0.000 1.049 159 A CA 0.964 53.002 52.037 0.002 0.000 0.754 159 A CB 0.227 19.225 19.000 -0.003 0.000 0.977 159 A HN 0.272 nan 8.150 nan 0.000 0.509 160 K N 1.512 121.905 120.400 -0.011 0.000 2.002 160 K HA 0.111 4.431 4.320 -0.001 0.000 0.209 160 K C 1.147 177.745 176.600 -0.003 0.000 1.048 160 K CA 2.174 58.458 56.287 -0.006 0.000 0.930 160 K CB -0.841 31.652 32.500 -0.012 0.000 0.714 160 K HN 2.012 nan 8.250 nan 0.000 0.438 161 S N -4.033 111.666 115.700 -0.002 0.000 2.638 161 S HA 0.661 5.131 4.470 -0.001 0.000 0.274 161 S C 1.219 175.828 174.600 0.015 0.000 1.157 161 S CA -0.067 58.136 58.200 0.005 0.000 0.826 161 S CB 1.450 64.652 63.200 0.003 0.000 1.139 161 S HN 0.774 nan 8.310 nan 0.000 0.474 162 A N 0.494 123.329 122.820 0.025 0.000 1.940 162 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 162 A C 2.123 179.742 177.584 0.058 0.000 1.176 162 A CA 2.255 54.322 52.037 0.049 0.000 0.631 162 A CB -1.224 17.807 19.000 0.052 0.000 0.814 162 A HN 0.834 nan 8.150 nan 0.000 0.446 163 Q N -0.441 119.378 119.800 0.031 0.000 2.123 163 Q HA 0.071 4.410 4.340 -0.001 0.000 0.199 163 Q C 2.042 178.048 176.000 0.009 0.000 0.966 163 Q CA 1.797 57.611 55.803 0.018 0.000 0.845 163 Q CB -0.523 28.217 28.738 0.004 0.000 0.907 163 Q HN 0.563 nan 8.270 nan 0.000 0.439 164 A N 0.157 122.978 122.820 0.001 0.000 1.898 164 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 164 A C 1.925 179.498 177.584 -0.018 0.000 1.181 164 A CA 1.770 53.796 52.037 -0.018 0.000 0.620 164 A CB -0.832 18.152 19.000 -0.027 0.000 0.819 164 A HN 0.487 nan 8.150 nan 0.000 0.442 165 D N -0.718 119.688 120.400 0.009 0.000 2.144 165 D HA -0.123 4.517 4.640 -0.001 0.000 0.199 165 D C 1.748 178.096 176.300 0.080 0.000 0.984 165 D CA 1.043 55.062 54.000 0.031 0.000 0.834 165 D CB -0.157 40.681 40.800 0.064 0.000 0.955 165 D HN 0.239 nan 8.370 nan 0.000 0.465 166 L N 0.263 121.543 121.223 0.094 0.000 2.005 166 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 166 L C 2.197 179.076 176.870 0.015 0.000 1.072 166 L CA 1.503 56.395 54.840 0.086 0.000 0.744 166 L CB -0.765 41.323 42.059 0.049 0.000 0.895 166 L HN 0.128 nan 8.230 nan 0.000 0.433 167 L N -0.046 121.172 121.223 -0.008 0.000 2.079 167 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 167 L C 2.750 179.599 176.870 -0.035 0.000 1.081 167 L CA 1.668 56.491 54.840 -0.029 0.000 0.752 167 L CB -1.638 40.401 42.059 -0.034 0.000 0.896 167 L HN 0.592 nan 8.230 nan 0.000 0.433 168 N N 0.776 119.453 118.700 -0.039 0.000 2.120 168 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 168 N C 1.903 177.398 175.510 -0.026 0.000 1.024 168 N CA 1.630 54.641 53.050 -0.065 0.000 0.852 168 N CB -0.699 37.726 38.487 -0.104 0.000 1.003 168 N HN 0.237 nan 8.380 nan 0.000 0.424 169 L N 0.520 121.756 121.223 0.021 0.000 2.017 169 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 169 L C 2.351 179.224 176.870 0.004 0.000 1.073 169 L CA 2.412 57.280 54.840 0.046 0.000 0.745 169 L CB -0.687 41.434 42.059 0.103 0.000 0.894 169 L HN 0.514 nan 8.230 nan 0.000 0.432 170 K N -0.533 119.856 120.400 -0.018 0.000 2.063 170 K HA -0.269 4.051 4.320 -0.001 0.000 0.208 170 K C 2.455 179.039 176.600 -0.027 0.000 1.048 170 K CA 1.796 58.062 56.287 -0.034 0.000 0.928 170 K CB -0.248 32.225 32.500 -0.045 0.000 0.713 170 K HN 0.371 nan 8.250 nan 0.000 0.442 171 R N 1.076 121.559 120.500 -0.028 0.000 2.073 171 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 171 R C 2.316 178.607 176.300 -0.015 0.000 1.134 171 R CA 1.997 58.081 56.100 -0.027 0.000 0.952 171 R CB -0.180 30.095 30.300 -0.041 0.000 0.850 171 R HN 0.119 nan 8.270 nan 0.000 0.433 172 K N 0.047 120.441 120.400 -0.011 0.000 2.063 172 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 172 K C 1.843 178.446 176.600 0.005 0.000 1.048 172 K CA 1.717 58.007 56.287 0.005 0.000 0.928 172 K CB 0.009 32.521 32.500 0.019 0.000 0.713 172 K HN 0.097 nan 8.250 nan 0.000 0.442 173 V N 1.946 121.858 119.914 -0.002 0.000 2.307 173 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 173 V C 1.523 177.612 176.094 -0.009 0.000 1.045 173 V CA 2.075 64.370 62.300 -0.007 0.000 1.024 173 V CB -0.530 31.282 31.823 -0.018 0.000 0.651 173 V HN 0.390 nan 8.190 nan 0.000 0.449 174 D N 0.592 120.984 120.400 -0.013 0.000 2.357 174 D HA -0.131 4.508 4.640 -0.001 0.000 0.216 174 D C 1.940 178.238 176.300 -0.004 0.000 0.973 174 D CA 1.392 55.385 54.000 -0.012 0.000 0.912 174 D CB -0.174 40.616 40.800 -0.016 0.000 0.900 174 D HN 0.493 nan 8.370 nan 0.000 0.501 175 A N -0.414 122.407 122.820 0.001 0.000 2.169 175 A HA 0.394 4.714 4.320 -0.001 0.000 0.212 175 A C 1.546 179.139 177.584 0.014 0.000 1.153 175 A CA 1.025 53.067 52.037 0.009 0.000 0.756 175 A CB 0.188 19.197 19.000 0.015 0.000 0.813 175 A HN 0.247 nan 8.150 nan 0.000 0.471 176 G N -0.819 107.988 108.800 0.012 0.000 2.330 176 G HA2 0.186 4.145 3.960 -0.001 0.000 0.125 176 G HA3 0.186 4.145 3.960 -0.001 0.000 0.125 176 G C -0.128 174.785 174.900 0.022 0.000 1.060 176 G CA -0.139 44.972 45.100 0.019 0.000 0.743 176 G HN 1.511 nan 8.290 nan 0.000 0.480 177 V N -2.208 117.711 119.914 0.008 0.000 2.713 177 V HA 0.764 4.883 4.120 -0.001 0.000 0.307 177 V C 0.996 177.081 176.094 -0.014 0.000 1.052 177 V CA -0.271 62.030 62.300 0.001 0.000 0.967 177 V CB 1.739 33.560 31.823 -0.004 0.000 1.019 177 V HN 0.052 nan 8.190 nan 0.000 0.459 178 N N 1.684 120.366 118.700 -0.031 0.000 2.336 178 N HA 0.165 4.905 4.740 -0.001 0.000 0.177 178 N C 0.400 175.879 175.510 -0.051 0.000 1.018 178 N CA 0.890 53.908 53.050 -0.052 0.000 0.878 178 N CB 0.019 38.446 38.487 -0.099 0.000 0.997 178 N HN 0.883 nan 8.380 nan 0.000 0.433 179 R N -1.034 119.437 120.500 -0.048 0.000 2.692 179 R HA 0.768 5.107 4.340 -0.001 0.000 0.269 179 R C -1.884 174.400 176.300 -0.026 0.000 1.030 179 R CA -1.043 55.036 56.100 -0.034 0.000 0.882 179 R CB 1.102 31.384 30.300 -0.029 0.000 1.250 179 R HN -0.095 nan 8.270 nan 0.000 0.465 180 A N 2.467 125.278 122.820 -0.014 0.000 2.325 180 A HA 0.752 5.071 4.320 -0.001 0.000 0.333 180 A C -0.521 177.059 177.584 -0.007 0.000 1.155 180 A CA -0.997 51.035 52.037 -0.008 0.000 0.814 180 A CB 0.888 19.898 19.000 0.017 0.000 1.206 180 A HN 0.628 nan 8.150 nan 0.000 0.482 181 I N 2.002 122.553 120.570 -0.032 0.000 2.418 181 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 181 I C 0.691 176.800 176.117 -0.014 0.000 1.008 181 I CA -0.486 60.794 61.300 -0.033 0.000 1.104 181 I CB 2.219 40.144 38.000 -0.127 0.000 1.264 181 I HN 0.812 nan 8.210 nan 0.000 0.438 182 T N 1.981 116.570 114.554 0.057 0.000 2.868 182 T HA 0.239 4.588 4.350 -0.001 0.000 0.292 182 T C -0.073 174.680 174.700 0.089 0.000 1.028 182 T CA -0.516 61.602 62.100 0.030 0.000 1.059 182 T CB 1.534 70.510 68.868 0.180 0.000 0.991 182 T HN 0.517 nan 8.240 nan 0.000 0.531 183 Q N 1.320 121.069 119.800 -0.085 0.000 2.421 183 Q HA 0.358 4.698 4.340 -0.001 0.000 0.255 183 Q C -0.182 175.857 176.000 0.065 0.000 1.013 183 Q CA -0.641 55.125 55.803 -0.063 0.000 0.895 183 Q CB -0.019 28.594 28.738 -0.208 0.000 1.271 183 Q HN 0.662 nan 8.270 nan 0.000 0.460 184 F N 2.063 122.052 119.950 0.065 0.000 2.586 184 F HA 0.446 4.972 4.527 -0.001 0.000 0.344 184 F C -0.378 175.337 175.800 -0.141 0.000 1.188 184 F CA -0.808 57.144 58.000 -0.080 0.000 1.359 184 F CB 0.059 38.916 39.000 -0.238 0.000 1.129 184 F HN 0.410 nan 8.300 nan 0.000 0.609 185 F N -1.040 118.764 119.950 -0.244 0.000 2.686 185 F HA 0.663 5.190 4.527 -0.001 0.000 0.311 185 F C -1.206 174.289 175.800 -0.508 0.000 1.128 185 F CA -1.750 56.051 58.000 -0.332 0.000 0.946 185 F CB 0.886 39.821 39.000 -0.109 0.000 1.336 185 F HN 0.426 nan 8.300 nan 0.000 0.457 186 F N -1.078 119.127 119.950 0.425 0.000 2.831 186 F HA 0.224 4.750 4.527 -0.001 0.000 0.334 186 F C 0.313 176.437 175.800 0.541 0.000 1.071 186 F CA -0.243 57.978 58.000 0.369 0.000 1.172 186 F CB 0.651 39.793 39.000 0.238 0.000 1.054 186 F HN 0.451 nan 8.300 nan 0.000 0.572 187 D N 1.155 121.949 120.400 0.656 0.000 2.467 187 D HA 0.193 4.832 4.640 -0.001 0.000 0.220 187 D C 1.168 177.761 176.300 0.489 0.000 1.103 187 D CA 0.172 54.498 54.000 0.542 0.000 0.886 187 D CB 1.306 42.339 40.800 0.388 0.000 1.025 187 D HN -0.048 nan 8.370 nan 0.000 0.514 188 V N 3.730 123.935 119.914 0.486 0.000 2.392 188 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 188 V C 2.327 178.587 176.094 0.277 0.000 1.059 188 V CA 1.897 64.459 62.300 0.435 0.000 1.051 188 V CB -0.561 31.467 31.823 0.343 0.000 0.658 188 V HN 0.634 nan 8.190 nan 0.000 0.455 189 E N 0.496 120.825 120.200 0.215 0.000 2.038 189 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 189 E C 2.361 179.017 176.600 0.094 0.000 1.000 189 E CA 1.840 58.324 56.400 0.139 0.000 0.803 189 E CB -0.142 29.635 29.700 0.128 0.000 0.750 189 E HN 0.624 nan 8.360 nan 0.000 0.448 190 S N -0.176 115.581 115.700 0.096 0.000 2.370 190 S HA -0.214 4.255 4.470 -0.001 0.000 0.226 190 S C 1.646 176.205 174.600 -0.068 0.000 1.033 190 S CA 1.432 59.647 58.200 0.025 0.000 1.011 190 S CB -0.570 62.650 63.200 0.033 0.000 0.852 190 S HN 0.463 nan 8.310 nan 0.000 0.457 191 Y N 2.273 122.402 120.300 -0.286 0.000 2.145 191 Y HA -0.104 4.445 4.550 -0.001 0.000 0.286 191 Y C 1.868 177.686 175.900 -0.137 0.000 1.145 191 Y CA 1.300 59.118 58.100 -0.470 0.000 1.148 191 Y CB -0.494 37.314 38.460 -1.088 0.000 0.981 191 Y HN 0.131 nan 8.280 nan 0.000 0.507 192 L N -0.310 120.831 121.223 -0.136 0.000 2.046 192 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 192 L C 2.612 179.387 176.870 -0.159 0.000 1.077 192 L CA 1.547 56.303 54.840 -0.140 0.000 0.747 192 L CB -0.483 41.610 42.059 0.056 0.000 0.896 192 L HN 0.074 nan 8.230 nan 0.000 0.432 193 R N -0.638 119.815 120.500 -0.078 0.000 2.096 193 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 193 R C 2.089 178.350 176.300 -0.065 0.000 1.127 193 R CA 1.457 57.527 56.100 -0.050 0.000 0.968 193 R CB -0.609 29.690 30.300 -0.001 0.000 0.861 193 R HN 0.196 nan 8.270 nan 0.000 0.440 194 F N 1.005 120.804 119.950 -0.251 0.000 2.102 194 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 194 F C 2.323 177.945 175.800 -0.297 0.000 1.105 194 F CA 1.698 59.544 58.000 -0.258 0.000 1.239 194 F CB -0.256 38.562 39.000 -0.304 0.000 0.991 194 F HN -0.112 nan 8.300 nan 0.000 0.474 195 R N 0.228 120.471 120.500 -0.428 0.000 2.105 195 R HA -0.189 4.151 4.340 -0.001 0.000 0.239 195 R C 1.886 177.987 176.300 -0.332 0.000 1.135 195 R CA 2.128 57.950 56.100 -0.463 0.000 0.967 195 R CB -0.493 29.509 30.300 -0.496 0.000 0.861 195 R HN 0.256 nan 8.270 nan 0.000 0.442 196 D N -0.319 119.932 120.400 -0.249 0.000 2.117 196 D HA -0.111 4.529 4.640 -0.001 0.000 0.198 196 D C 1.984 178.169 176.300 -0.191 0.000 0.982 196 D CA 1.071 54.967 54.000 -0.173 0.000 0.828 196 D CB -0.088 40.644 40.800 -0.113 0.000 0.967 196 D HN 0.145 nan 8.370 nan 0.000 0.464 197 R N -0.039 120.324 120.500 -0.227 0.000 2.081 197 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 197 R C 2.476 178.603 176.300 -0.288 0.000 1.131 197 R CA 1.066 57.034 56.100 -0.220 0.000 0.960 197 R CB -0.565 29.618 30.300 -0.194 0.000 0.856 197 R HN 0.183 nan 8.270 nan 0.000 0.436 198 C N -1.035 117.988 119.300 -0.460 0.000 2.388 198 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 198 C C 2.574 177.414 174.990 -0.250 0.000 1.210 198 C CA 1.101 59.861 59.018 -0.429 0.000 1.743 198 C CB -0.981 26.427 27.740 -0.553 0.000 2.047 198 C HN 0.437 nan 8.230 nan 0.000 0.458 199 V N 0.430 120.216 119.914 -0.213 0.000 2.407 199 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 199 V C 2.622 178.646 176.094 -0.117 0.000 1.055 199 V CA 2.595 64.810 62.300 -0.142 0.000 1.049 199 V CB -0.582 31.169 31.823 -0.119 0.000 0.662 199 V HN 0.671 nan 8.190 nan 0.000 0.455 200 S N -0.326 115.299 115.700 -0.125 0.000 2.419 200 S HA -0.043 4.426 4.470 -0.001 0.000 0.233 200 S C 1.801 176.347 174.600 -0.091 0.000 1.016 200 S CA 1.344 59.486 58.200 -0.096 0.000 0.974 200 S CB -0.339 62.804 63.200 -0.095 0.000 0.786 200 S HN 0.822 nan 8.310 nan 0.000 0.492 201 A N -0.452 122.300 122.820 -0.113 0.000 2.275 201 A HA 0.536 4.855 4.320 -0.001 0.000 0.212 201 A C 1.547 179.081 177.584 -0.084 0.000 1.201 201 A CA 0.712 52.691 52.037 -0.097 0.000 0.843 201 A CB -0.831 18.100 19.000 -0.116 0.000 0.873 201 A HN 1.275 nan 8.150 nan 0.000 0.492 202 G N -0.586 108.163 108.800 -0.085 0.000 2.141 202 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.242 202 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.242 202 G C 0.074 174.931 174.900 -0.071 0.000 0.982 202 G CA 0.138 45.196 45.100 -0.069 0.000 0.662 202 G HN 0.480 nan 8.290 nan 0.000 0.527 203 I N 2.354 122.868 120.570 -0.093 0.000 2.436 203 I HA 0.174 4.343 4.170 -0.001 0.000 0.289 203 I C 0.815 176.884 176.117 -0.080 0.000 1.083 203 I CA 0.009 61.256 61.300 -0.088 0.000 1.372 203 I CB 0.748 38.677 38.000 -0.118 0.000 1.408 203 I HN 0.269 nan 8.210 nan 0.000 0.516 204 D N 7.075 127.439 120.400 -0.059 0.000 2.538 204 D HA 0.080 4.719 4.640 -0.001 0.000 0.234 204 D C 0.021 176.293 176.300 -0.046 0.000 1.191 204 D CA 0.003 53.973 54.000 -0.051 0.000 0.828 204 D CB -0.037 40.739 40.800 -0.040 0.000 0.981 204 D HN 0.261 nan 8.370 nan 0.000 0.490 205 V N -3.254 116.629 119.914 -0.052 0.000 3.074 205 V HA 0.592 4.711 4.120 -0.001 0.000 0.314 205 V C -0.308 175.758 176.094 -0.047 0.000 1.117 205 V CA -1.394 60.880 62.300 -0.043 0.000 1.014 205 V CB 1.846 33.647 31.823 -0.036 0.000 1.057 205 V HN -0.075 nan 8.190 nan 0.000 0.438 206 E N 1.500 121.679 120.200 -0.035 0.000 2.354 206 E HA 0.352 4.701 4.350 -0.001 0.000 0.269 206 E C -0.534 176.059 176.600 -0.012 0.000 1.036 206 E CA -0.550 55.832 56.400 -0.029 0.000 0.876 206 E CB 0.923 30.607 29.700 -0.026 0.000 1.009 206 E HN 0.593 nan 8.360 nan 0.000 0.416 207 I N 6.323 126.899 120.570 0.009 0.000 2.243 207 I HA 0.183 4.353 4.170 -0.001 0.000 0.289 207 I C 0.006 176.217 176.117 0.157 0.000 1.140 207 I CA -0.428 60.918 61.300 0.077 0.000 1.289 207 I CB -0.962 37.067 38.000 0.050 0.000 1.498 207 I HN 0.542 nan 8.210 nan 0.000 0.561 208 I N 7.725 128.331 120.570 0.060 0.000 2.662 208 I HA 0.033 4.202 4.170 -0.001 0.000 0.285 208 I C -1.662 174.460 176.117 0.009 0.000 1.161 208 I CA -1.190 60.098 61.300 -0.020 0.000 1.415 208 I CB 0.220 38.188 38.000 -0.054 0.000 1.385 208 I HN 0.189 nan 8.210 nan 0.000 0.552 209 P HA 0.063 nan 4.420 nan 0.000 0.271 209 P C -0.075 177.171 177.300 -0.090 0.000 1.220 209 P CA -0.150 62.908 63.100 -0.070 0.000 0.768 209 P CB 0.808 32.291 31.700 -0.363 0.000 0.848 210 G N 4.826 113.648 108.800 0.036 0.000 2.327 210 G HA2 0.431 4.390 3.960 -0.001 0.000 0.302 210 G HA3 0.431 4.390 3.960 -0.001 0.000 0.302 210 G C -0.187 174.622 174.900 -0.152 0.000 1.113 210 G CA -0.446 44.586 45.100 -0.113 0.000 0.921 210 G HN 0.391 nan 8.290 nan 0.000 0.425 211 I N 3.200 123.546 120.570 -0.373 0.000 2.315 211 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 211 I C -0.360 175.783 176.117 0.042 0.000 1.006 211 I CA -0.958 60.185 61.300 -0.262 0.000 1.265 211 I CB 1.462 39.201 38.000 -0.435 0.000 1.387 211 I HN 0.250 nan 8.210 nan 0.000 0.475 212 L N 10.071 131.352 121.223 0.096 0.000 2.283 212 L HA 0.557 4.897 4.340 -0.001 0.000 0.281 212 L C -2.466 174.516 176.870 0.186 0.000 1.033 212 L CA -1.531 53.395 54.840 0.144 0.000 0.848 212 L CB 0.955 42.940 42.059 -0.123 0.000 1.226 212 L HN 0.258 nan 8.230 nan 0.000 0.429 213 P HA 0.140 nan 4.420 nan 0.000 0.276 213 P C -0.968 176.436 177.300 0.175 0.000 1.264 213 P CA -0.079 63.148 63.100 0.212 0.000 0.769 213 P CB 0.958 32.773 31.700 0.192 0.000 0.840 214 V N 3.633 123.665 119.914 0.197 0.000 2.348 214 V HA 0.130 4.250 4.120 -0.001 0.000 0.270 214 V C 1.250 177.437 176.094 0.154 0.000 1.037 214 V CA 0.448 62.815 62.300 0.112 0.000 0.872 214 V CB 0.813 32.632 31.823 -0.007 0.000 1.002 214 V HN 0.674 nan 8.190 nan 0.000 0.464 215 S N 2.608 118.366 115.700 0.097 0.000 2.524 215 S HA 0.165 4.634 4.470 -0.001 0.000 0.222 215 S C 0.682 175.330 174.600 0.080 0.000 1.040 215 S CA -0.214 58.064 58.200 0.130 0.000 0.915 215 S CB 0.167 63.423 63.200 0.093 0.000 0.831 215 S HN 0.592 nan 8.310 nan 0.000 0.492 216 N N 0.605 119.294 118.700 -0.018 0.000 2.626 216 N HA 0.300 5.040 4.740 -0.001 0.000 0.242 216 N C -0.295 175.093 175.510 -0.204 0.000 1.005 216 N CA -0.613 52.392 53.050 -0.075 0.000 0.905 216 N CB 0.793 39.221 38.487 -0.097 0.000 1.128 216 N HN 0.164 nan 8.380 nan 0.000 0.512 217 F N 4.322 124.010 119.950 -0.436 0.000 2.186 217 F HA 0.019 4.545 4.527 -0.001 0.000 0.299 217 F C 1.766 177.319 175.800 -0.412 0.000 1.090 217 F CA 1.473 59.078 58.000 -0.659 0.000 1.307 217 F CB 0.316 38.803 39.000 -0.855 0.000 1.019 217 F HN 0.422 nan 8.300 nan 0.000 0.489 218 K N -0.086 120.118 120.400 -0.326 0.000 2.009 218 K HA -0.288 4.031 4.320 -0.001 0.000 0.210 218 K C 2.200 178.522 176.600 -0.463 0.000 1.049 218 K CA 1.963 58.033 56.287 -0.361 0.000 0.929 218 K CB -0.554 31.835 32.500 -0.185 0.000 0.714 218 K HN 0.396 nan 8.250 nan 0.000 0.440 219 Q N 0.617 120.151 119.800 -0.443 0.000 2.061 219 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 219 Q C 2.043 177.543 176.000 -0.834 0.000 0.984 219 Q CA 1.855 57.280 55.803 -0.629 0.000 0.846 219 Q CB -0.162 28.243 28.738 -0.555 0.000 0.902 219 Q HN 0.363 nan 8.270 nan 0.000 0.421 220 A N 0.560 123.009 122.820 -0.619 0.000 1.930 220 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 220 A C 2.012 179.365 177.584 -0.385 0.000 1.175 220 A CA 1.695 53.470 52.037 -0.437 0.000 0.627 220 A CB -0.462 18.317 19.000 -0.369 0.000 0.815 220 A HN 0.307 nan 8.150 nan 0.000 0.443 221 K N 0.121 120.130 120.400 -0.651 0.000 2.063 221 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 221 K C 2.255 178.686 176.600 -0.281 0.000 1.048 221 K CA 2.315 58.261 56.287 -0.569 0.000 0.928 221 K CB -0.463 31.569 32.500 -0.781 0.000 0.713 221 K HN 0.409 nan 8.250 nan 0.000 0.442 222 K N 0.257 120.464 120.400 -0.322 0.000 2.001 222 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 222 K C 2.214 178.806 176.600 -0.013 0.000 1.048 222 K CA 1.833 57.996 56.287 -0.208 0.000 0.932 222 K CB -1.401 30.911 32.500 -0.313 0.000 0.715 222 K HN 0.326 nan 8.250 nan 0.000 0.437 223 F N 1.045 120.964 119.950 -0.052 0.000 2.087 223 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 223 F C 3.029 178.960 175.800 0.219 0.000 1.100 223 F CA 0.750 58.792 58.000 0.069 0.000 1.226 223 F CB -0.180 38.830 39.000 0.016 0.000 0.983 223 F HN 0.334 nan 8.300 nan 0.000 0.479 224 A N 0.183 123.286 122.820 0.471 0.000 1.978 224 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 224 A C 1.763 179.421 177.584 0.123 0.000 1.170 224 A CA 2.139 54.379 52.037 0.338 0.000 0.636 224 A CB -1.658 17.527 19.000 0.307 0.000 0.810 224 A HN 0.482 nan 8.150 nan 0.000 0.448 225 D N -0.690 119.756 120.400 0.077 0.000 2.144 225 D HA -0.052 4.588 4.640 -0.001 0.000 0.200 225 D C 1.968 178.276 176.300 0.013 0.000 0.978 225 D CA 1.725 55.737 54.000 0.020 0.000 0.833 225 D CB -0.465 40.329 40.800 -0.010 0.000 0.961 225 D HN 0.580 nan 8.370 nan 0.000 0.470 226 M N 0.607 120.233 119.600 0.044 0.000 2.160 226 M HA 0.025 4.504 4.480 -0.001 0.000 0.264 226 M C 2.731 179.007 176.300 -0.041 0.000 1.073 226 M CA 1.827 57.135 55.300 0.013 0.000 1.142 226 M CB -0.192 32.441 32.600 0.056 0.000 1.358 226 M HN 0.388 nan 8.290 nan 0.000 0.422 227 T N -2.257 112.280 114.554 -0.029 0.000 3.160 227 T HA -0.006 4.344 4.350 -0.001 0.000 0.257 227 T C 0.958 175.559 174.700 -0.165 0.000 1.147 227 T CA 0.544 62.568 62.100 -0.126 0.000 1.064 227 T CB -0.344 68.411 68.868 -0.189 0.000 0.949 227 T HN 0.502 nan 8.240 nan 0.000 0.526 228 N N 0.158 118.795 118.700 -0.106 0.000 2.782 228 N HA -0.150 4.589 4.740 -0.001 0.000 0.251 228 N C -0.573 174.887 175.510 -0.083 0.000 1.101 228 N CA 0.483 53.477 53.050 -0.094 0.000 0.764 228 N CB -1.777 36.628 38.487 -0.137 0.000 1.122 228 N HN 0.429 nan 8.380 nan 0.000 0.561 229 V N 1.394 121.251 119.914 -0.094 0.000 2.583 229 V HA 0.226 4.345 4.120 -0.001 0.000 0.287 229 V C 1.238 177.373 176.094 0.068 0.000 1.051 229 V CA -0.310 61.939 62.300 -0.084 0.000 1.010 229 V CB 1.452 33.094 31.823 -0.303 0.000 0.988 229 V HN 0.163 nan 8.190 nan 0.000 0.478 230 R N 4.499 125.062 120.500 0.105 0.000 2.308 230 R HA 0.378 4.718 4.340 -0.001 0.000 0.305 230 R C -0.867 175.571 176.300 0.231 0.000 1.053 230 R CA -0.617 55.566 56.100 0.139 0.000 0.957 230 R CB 0.591 30.961 30.300 0.117 0.000 1.022 230 R HN 0.532 nan 8.270 nan 0.000 0.461 231 I N 7.760 128.419 120.570 0.148 0.000 2.307 231 I HA 0.242 4.411 4.170 -0.001 0.000 0.287 231 I C -1.799 174.305 176.117 -0.021 0.000 1.054 231 I CA -2.647 58.702 61.300 0.081 0.000 1.218 231 I CB 0.835 38.839 38.000 0.008 0.000 1.398 231 I HN 0.540 nan 8.210 nan 0.000 0.475 232 P HA 0.020 nan 4.420 nan 0.000 0.267 232 P C 0.758 177.886 177.300 -0.287 0.000 1.201 232 P CA -0.036 62.970 63.100 -0.157 0.000 0.775 232 P CB 1.197 32.804 31.700 -0.156 0.000 0.854 233 A N 4.392 127.172 122.820 -0.065 0.000 1.892 233 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 233 A C 2.095 179.659 177.584 -0.035 0.000 1.188 233 A CA 1.914 53.944 52.037 -0.011 0.000 0.631 233 A CB -1.802 17.248 19.000 0.083 0.000 0.822 233 A HN 0.861 nan 8.150 nan 0.000 0.447 234 W N -0.828 120.510 121.300 0.063 0.000 2.350 234 W HA -0.203 4.456 4.660 -0.001 0.000 0.289 234 W C 1.921 178.457 176.519 0.029 0.000 1.215 234 W CA 1.430 58.799 57.345 0.040 0.000 1.236 234 W CB -0.967 28.522 29.460 0.050 0.000 1.130 234 W HN 0.394 nan 8.180 nan 0.000 0.541 235 M N 1.738 120.774 119.600 -0.941 0.000 2.156 235 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 235 M C 2.583 178.686 176.300 -0.327 0.000 1.067 235 M CA 2.286 57.094 55.300 -0.820 0.000 1.131 235 M CB -0.382 31.535 32.600 -1.138 0.000 1.368 235 M HN -0.010 nan 8.290 nan 0.000 0.416 236 A N 0.286 122.964 122.820 -0.237 0.000 1.902 236 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 236 A C 2.125 179.599 177.584 -0.184 0.000 1.181 236 A CA 2.299 54.254 52.037 -0.136 0.000 0.623 236 A CB -1.448 17.568 19.000 0.027 0.000 0.818 236 A HN 0.666 nan 8.150 nan 0.000 0.443 237 Q N -1.387 118.354 119.800 -0.099 0.000 2.224 237 Q HA 0.013 4.353 4.340 -0.001 0.000 0.203 237 Q C 2.017 177.953 176.000 -0.105 0.000 0.970 237 Q CA 2.033 57.799 55.803 -0.062 0.000 0.865 237 Q CB -0.814 27.931 28.738 0.011 0.000 0.922 237 Q HN 0.731 nan 8.270 nan 0.000 0.445 238 M N -0.974 118.548 119.600 -0.130 0.000 2.229 238 M HA 0.148 4.627 4.480 -0.001 0.000 0.264 238 M C 1.147 177.170 176.300 -0.462 0.000 1.063 238 M CA 1.433 56.600 55.300 -0.223 0.000 1.114 238 M CB -0.073 32.428 32.600 -0.165 0.000 1.387 238 M HN 0.429 nan 8.290 nan 0.000 0.420 239 F N -0.456 119.199 119.950 -0.492 0.000 2.749 239 F HA 0.154 4.680 4.527 -0.001 0.000 0.300 239 F C 0.814 176.370 175.800 -0.407 0.000 1.103 239 F CA -0.298 57.354 58.000 -0.579 0.000 1.342 239 F CB -0.213 38.045 39.000 -1.238 0.000 1.098 239 F HN 0.028 nan 8.300 nan 0.000 0.586 240 D N 0.652 120.941 120.400 -0.185 0.000 2.531 240 D HA 0.052 4.692 4.640 -0.001 0.000 0.239 240 D C 1.302 177.567 176.300 -0.058 0.000 1.144 240 D CA 1.650 55.596 54.000 -0.091 0.000 0.869 240 D CB 0.810 41.569 40.800 -0.068 0.000 1.160 240 D HN 0.534 nan 8.370 nan 0.000 0.484 241 G N 3.306 112.094 108.800 -0.021 0.000 2.159 241 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.256 241 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.256 241 G C 0.989 175.884 174.900 -0.007 0.000 0.977 241 G CA 0.428 45.520 45.100 -0.013 0.000 0.652 241 G HN 0.557 nan 8.290 nan 0.000 0.531 242 L N 0.186 121.413 121.223 0.007 0.000 2.667 242 L HA 0.227 4.566 4.340 -0.001 0.000 0.232 242 L C 1.905 178.809 176.870 0.057 0.000 1.138 242 L CA 0.367 55.222 54.840 0.025 0.000 0.921 242 L CB 0.106 42.181 42.059 0.027 0.000 1.180 242 L HN 0.046 nan 8.230 nan 0.000 0.487 243 D N 0.899 121.333 120.400 0.056 0.000 2.170 243 D HA -0.240 4.399 4.640 -0.001 0.000 0.193 243 D C 0.875 177.196 176.300 0.036 0.000 1.004 243 D CA 1.582 55.614 54.000 0.053 0.000 0.860 243 D CB -0.003 40.820 40.800 0.038 0.000 0.931 243 D HN 0.316 nan 8.370 nan 0.000 0.448 244 D N -0.409 120.006 120.400 0.025 0.000 2.463 244 D HA 0.020 4.659 4.640 -0.001 0.000 0.224 244 D C -0.237 176.073 176.300 0.016 0.000 1.174 244 D CA 0.050 54.060 54.000 0.016 0.000 0.829 244 D CB 0.450 41.255 40.800 0.009 0.000 0.993 244 D HN 0.096 nan 8.370 nan 0.000 0.497 245 D N 0.747 121.160 120.400 0.023 0.000 2.517 245 D HA 0.290 4.929 4.640 -0.001 0.000 0.301 245 D C 1.258 177.576 176.300 0.029 0.000 1.202 245 D CA -0.536 53.474 54.000 0.017 0.000 0.910 245 D CB 0.643 41.446 40.800 0.005 0.000 1.021 245 D HN -0.058 nan 8.370 nan 0.000 0.499 246 A N 1.799 124.637 122.820 0.030 0.000 1.917 246 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 246 A C 1.968 179.573 177.584 0.036 0.000 1.182 246 A CA 1.716 53.777 52.037 0.040 0.000 0.633 246 A CB -0.233 18.783 19.000 0.028 0.000 0.819 246 A HN 0.444 nan 8.150 nan 0.000 0.448 247 E N -0.178 120.034 120.200 0.019 0.000 2.038 247 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 247 E C 2.033 178.637 176.600 0.007 0.000 1.000 247 E CA 2.257 58.664 56.400 0.011 0.000 0.803 247 E CB -0.783 28.918 29.700 0.002 0.000 0.750 247 E HN 0.497 nan 8.360 nan 0.000 0.448 248 T N 0.754 115.306 114.554 -0.003 0.000 2.833 248 T HA -0.068 4.282 4.350 -0.001 0.000 0.269 248 T C 1.825 176.505 174.700 -0.033 0.000 1.054 248 T CA 1.137 63.221 62.100 -0.027 0.000 1.135 248 T CB -0.177 68.665 68.868 -0.043 0.000 0.869 248 T HN 0.160 nan 8.240 nan 0.000 0.466 249 R N 0.946 121.460 120.500 0.025 0.000 2.081 249 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 249 R C 2.562 178.944 176.300 0.136 0.000 1.131 249 R CA 1.312 57.482 56.100 0.117 0.000 0.960 249 R CB -0.222 30.217 30.300 0.232 0.000 0.856 249 R HN 0.343 nan 8.270 nan 0.000 0.436 250 K N 1.132 121.588 120.400 0.093 0.000 2.057 250 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 250 K C 2.095 178.729 176.600 0.057 0.000 1.049 250 K CA 1.071 57.409 56.287 0.085 0.000 0.931 250 K CB -0.026 32.507 32.500 0.055 0.000 0.714 250 K HN 0.094 nan 8.250 nan 0.000 0.440 251 L N 0.321 121.554 121.223 0.018 0.000 2.056 251 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 251 L C 2.387 179.246 176.870 -0.017 0.000 1.078 251 L CA 0.763 55.603 54.840 -0.001 0.000 0.749 251 L CB -0.432 41.616 42.059 -0.019 0.000 0.901 251 L HN 0.035 nan 8.230 nan 0.000 0.433 252 V N 0.403 120.271 119.914 -0.076 0.000 2.343 252 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 252 V C 2.604 178.664 176.094 -0.056 0.000 1.051 252 V CA 2.042 64.242 62.300 -0.167 0.000 1.036 252 V CB -1.048 30.495 31.823 -0.465 0.000 0.654 252 V HN 0.567 nan 8.190 nan 0.000 0.451 253 G N -0.623 108.226 108.800 0.082 0.000 2.402 253 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 253 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 253 G C 1.774 176.782 174.900 0.180 0.000 1.162 253 G CA 0.929 46.182 45.100 0.255 0.000 0.777 253 G HN 0.595 nan 8.290 nan 0.000 0.539 254 A N 1.179 124.070 122.820 0.118 0.000 1.933 254 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 254 A C 2.142 179.780 177.584 0.089 0.000 1.175 254 A CA 2.158 54.253 52.037 0.096 0.000 0.628 254 A CB -0.611 18.426 19.000 0.062 0.000 0.814 254 A HN 0.464 nan 8.150 nan 0.000 0.444 255 N N 0.176 118.919 118.700 0.071 0.000 2.084 255 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 255 N C 1.489 177.059 175.510 0.099 0.000 1.030 255 N CA 1.980 55.066 53.050 0.060 0.000 0.849 255 N CB -0.392 38.111 38.487 0.027 0.000 1.012 255 N HN 0.503 nan 8.380 nan 0.000 0.423 256 I N 0.129 120.790 120.570 0.151 0.000 2.163 256 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 256 I C 2.281 178.538 176.117 0.233 0.000 1.085 256 I CA 1.274 62.720 61.300 0.243 0.000 1.347 256 I CB -0.420 37.797 38.000 0.362 0.000 1.044 256 I HN 0.245 nan 8.210 nan 0.000 0.408 257 A N 0.413 123.360 122.820 0.211 0.000 1.897 257 A HA -0.162 4.158 4.320 -0.001 0.000 0.215 257 A C 2.334 179.993 177.584 0.125 0.000 1.181 257 A CA 1.348 53.496 52.037 0.185 0.000 0.620 257 A CB -0.501 18.619 19.000 0.199 0.000 0.821 257 A HN 0.316 nan 8.150 nan 0.000 0.443 258 M N -0.477 119.181 119.600 0.098 0.000 2.117 258 M HA -0.145 4.335 4.480 -0.001 0.000 0.262 258 M C 1.438 177.767 176.300 0.048 0.000 1.065 258 M CA 1.583 56.915 55.300 0.054 0.000 1.114 258 M CB -0.492 32.135 32.600 0.045 0.000 1.361 258 M HN 0.258 nan 8.290 nan 0.000 0.408 259 D N 0.233 120.672 120.400 0.066 0.000 2.144 259 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 259 D C 1.956 178.302 176.300 0.077 0.000 0.984 259 D CA 1.274 55.308 54.000 0.056 0.000 0.834 259 D CB -0.160 40.667 40.800 0.044 0.000 0.955 259 D HN 0.356 nan 8.370 nan 0.000 0.465 260 M N 0.201 119.868 119.600 0.112 0.000 2.059 260 M HA -0.148 4.332 4.480 -0.001 0.000 0.259 260 M C 2.440 178.818 176.300 0.131 0.000 1.072 260 M CA 1.229 56.612 55.300 0.140 0.000 1.117 260 M CB -0.338 32.352 32.600 0.148 0.000 1.320 260 M HN 0.024 nan 8.290 nan 0.000 0.408 261 V N -1.339 118.618 119.914 0.072 0.000 2.490 261 V HA -0.233 3.886 4.120 -0.001 0.000 0.250 261 V C 2.074 178.195 176.094 0.046 0.000 1.061 261 V CA 2.059 64.365 62.300 0.010 0.000 1.064 261 V CB -1.068 30.543 31.823 -0.354 0.000 0.670 261 V HN 0.459 nan 8.190 nan 0.000 0.461 262 K N 0.421 120.841 120.400 0.034 0.000 2.057 262 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 262 K C 2.087 178.737 176.600 0.082 0.000 1.050 262 K CA 2.076 58.388 56.287 0.042 0.000 0.935 262 K CB -0.313 32.203 32.500 0.026 0.000 0.715 262 K HN 0.566 nan 8.250 nan 0.000 0.439 263 I N 0.979 121.608 120.570 0.097 0.000 2.252 263 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 263 I C 2.098 178.304 176.117 0.149 0.000 1.102 263 I CA 0.967 62.332 61.300 0.108 0.000 1.385 263 I CB -0.174 37.892 38.000 0.110 0.000 1.064 263 I HN 0.195 nan 8.210 nan 0.000 0.414 264 L N -0.111 121.232 121.223 0.200 0.000 2.046 264 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 264 L C 2.695 179.713 176.870 0.246 0.000 1.077 264 L CA 1.271 56.258 54.840 0.245 0.000 0.747 264 L CB -0.574 41.684 42.059 0.333 0.000 0.896 264 L HN 0.167 nan 8.230 nan 0.000 0.432 265 S N -0.298 115.574 115.700 0.287 0.000 2.382 265 S HA -0.217 4.252 4.470 -0.001 0.000 0.228 265 S C 2.456 177.139 174.600 0.139 0.000 1.027 265 S CA 1.647 59.990 58.200 0.239 0.000 0.991 265 S CB -0.477 62.834 63.200 0.185 0.000 0.823 265 S HN 0.558 nan 8.310 nan 0.000 0.469 266 R N 1.488 122.055 120.500 0.113 0.000 2.237 266 R HA 0.100 4.440 4.340 -0.001 0.000 0.219 266 R C 1.546 177.893 176.300 0.078 0.000 1.080 266 R CA 1.106 57.254 56.100 0.080 0.000 0.995 266 R CB -0.862 29.477 30.300 0.066 0.000 0.875 266 R HN 0.316 nan 8.270 nan 0.000 0.462 267 E N -0.783 119.476 120.200 0.099 0.000 2.465 267 E HA 0.132 4.481 4.350 -0.001 0.000 0.191 267 E C 1.024 177.670 176.600 0.077 0.000 1.053 267 E CA 0.463 56.917 56.400 0.091 0.000 0.869 267 E CB 0.545 30.319 29.700 0.123 0.000 0.977 267 E HN 0.699 nan 8.360 nan 0.000 0.483 268 G N 0.574 109.419 108.800 0.075 0.000 2.194 268 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.236 268 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.236 268 G C 0.499 175.426 174.900 0.045 0.000 0.987 268 G CA 0.202 45.334 45.100 0.054 0.000 0.635 268 G HN 0.174 nan 8.290 nan 0.000 0.520 269 V N 1.114 121.059 119.914 0.051 0.000 2.529 269 V HA 0.327 4.446 4.120 -0.001 0.000 0.292 269 V C 1.128 177.199 176.094 -0.038 0.000 1.028 269 V CA 1.129 63.399 62.300 -0.051 0.000 1.074 269 V CB 1.265 32.995 31.823 -0.156 0.000 0.958 269 V HN 0.370 nan 8.190 nan 0.000 0.481 270 K N 2.759 123.111 120.400 -0.080 0.000 2.564 270 K HA 0.318 4.638 4.320 -0.001 0.000 0.205 270 K C -0.588 175.996 176.600 -0.027 0.000 1.053 270 K CA -0.197 56.109 56.287 0.031 0.000 1.072 270 K CB 0.567 33.092 32.500 0.041 0.000 0.822 270 K HN 0.694 nan 8.250 nan 0.000 0.497 271 D N 0.247 120.457 120.400 -0.316 0.000 2.964 271 D HA 0.312 4.951 4.640 -0.001 0.000 0.234 271 D C -1.047 174.852 176.300 -0.668 0.000 1.223 271 D CA -0.374 53.465 54.000 -0.269 0.000 0.889 271 D CB 1.733 42.438 40.800 -0.159 0.000 1.609 271 D HN -0.146 nan 8.370 nan 0.000 0.523 272 F N 0.739 120.606 119.950 -0.138 0.000 2.561 272 F HA 0.216 4.742 4.527 -0.001 0.000 0.313 272 F C -0.136 175.423 175.800 -0.401 0.000 1.126 272 F CA -0.847 56.955 58.000 -0.329 0.000 0.918 272 F CB 1.841 40.582 39.000 -0.433 0.000 1.199 272 F HN 0.282 nan 8.300 nan 0.000 0.444 273 H N 2.897 121.689 119.070 -0.464 0.000 2.511 273 H HA 0.570 5.125 4.556 -0.001 0.000 0.328 273 H C -1.627 173.301 175.328 -0.667 0.000 1.044 273 H CA -1.112 54.647 56.048 -0.481 0.000 1.212 273 H CB 0.675 30.209 29.762 -0.379 0.000 1.428 273 H HN 0.389 nan 8.280 nan 0.000 0.483 274 F N 4.847 124.413 119.950 -0.639 0.000 2.415 274 F HA 0.212 4.739 4.527 -0.001 0.000 0.348 274 F C -0.576 174.910 175.800 -0.524 0.000 1.119 274 F CA -0.675 57.074 58.000 -0.418 0.000 1.069 274 F CB 0.689 39.675 39.000 -0.023 0.000 1.124 274 F HN 0.553 nan 8.300 nan 0.000 0.472 275 Y N 1.798 122.054 120.300 -0.073 0.000 2.636 275 Y HA 0.117 4.666 4.550 -0.001 0.000 0.341 275 Y C 1.743 177.640 175.900 -0.005 0.000 1.169 275 Y CA -0.780 57.272 58.100 -0.081 0.000 1.498 275 Y CB 0.020 38.449 38.460 -0.051 0.000 1.362 275 Y HN 0.683 nan 8.280 nan 0.000 0.494 276 T N -1.741 112.847 114.554 0.056 0.000 3.055 276 T HA -0.072 4.277 4.350 -0.001 0.000 0.265 276 T C 1.070 175.834 174.700 0.106 0.000 1.111 276 T CA 0.339 62.455 62.100 0.027 0.000 1.118 276 T CB -0.365 68.414 68.868 -0.150 0.000 0.909 276 T HN 0.678 nan 8.240 nan 0.000 0.501 277 L N 0.863 122.211 121.223 0.208 0.000 3.839 277 L HA -0.281 4.059 4.340 -0.001 0.000 0.416 277 L C 0.200 177.211 176.870 0.235 0.000 1.195 277 L CA 0.392 55.488 54.840 0.426 0.000 0.946 277 L CB -2.504 39.759 42.059 0.340 0.000 1.891 277 L HN 0.429 nan 8.230 nan 0.000 0.963 278 N N -3.893 114.824 118.700 0.029 0.000 2.828 278 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 278 N C 0.443 175.947 175.510 -0.009 0.000 1.044 278 N CA 1.812 54.828 53.050 -0.056 0.000 0.851 278 N CB -0.898 37.317 38.487 -0.453 0.000 1.136 278 N HN 0.802 nan 8.380 nan 0.000 0.572 279 R N 0.248 120.764 120.500 0.026 0.000 2.532 279 R HA 0.897 5.236 4.340 -0.001 0.000 0.295 279 R C 1.185 177.465 176.300 -0.032 0.000 0.968 279 R CA 0.172 56.272 56.100 0.000 0.000 0.916 279 R CB 0.936 31.251 30.300 0.025 0.000 1.124 279 R HN 0.208 nan 8.270 nan 0.000 0.463 280 A N 0.391 123.171 122.820 -0.066 0.000 1.973 280 A HA 0.113 4.432 4.320 -0.001 0.000 0.210 280 A C 1.945 179.474 177.584 -0.092 0.000 1.200 280 A CA 1.124 53.090 52.037 -0.117 0.000 0.707 280 A CB -0.110 18.804 19.000 -0.143 0.000 0.862 280 A HN 0.856 nan 8.150 nan 0.000 0.461 281 E N 0.593 120.747 120.200 -0.077 0.000 2.065 281 E HA -0.233 4.116 4.350 -0.001 0.000 0.201 281 E C 1.955 178.558 176.600 0.005 0.000 1.016 281 E CA 2.199 58.571 56.400 -0.046 0.000 0.818 281 E CB -0.412 29.257 29.700 -0.051 0.000 0.749 281 E HN 0.591 nan 8.360 nan 0.000 0.453 282 M N -0.417 119.183 119.600 0.000 0.000 2.067 282 M HA -0.141 4.339 4.480 -0.001 0.000 0.260 282 M C 2.471 178.754 176.300 -0.029 0.000 1.069 282 M CA 1.708 57.018 55.300 0.016 0.000 1.117 282 M CB -0.356 32.274 32.600 0.049 0.000 1.334 282 M HN 0.041 nan 8.290 nan 0.000 0.407 283 S N -0.342 115.300 115.700 -0.096 0.000 2.368 283 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 283 S C 1.724 176.135 174.600 -0.315 0.000 1.030 283 S CA 1.208 59.217 58.200 -0.317 0.000 0.999 283 S CB -0.538 62.448 63.200 -0.356 0.000 0.844 283 S HN 0.416 nan 8.310 nan 0.000 0.459 284 Y N 2.271 122.398 120.300 -0.289 0.000 2.128 284 Y HA -0.233 4.317 4.550 -0.001 0.000 0.284 284 Y C 2.460 178.289 175.900 -0.119 0.000 1.154 284 Y CA 1.330 59.306 58.100 -0.205 0.000 1.149 284 Y CB -0.701 37.657 38.460 -0.170 0.000 0.976 284 Y HN 0.232 nan 8.280 nan 0.000 0.505 285 A N 0.208 123.077 122.820 0.082 0.000 1.877 285 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 285 A C 2.254 179.831 177.584 -0.011 0.000 1.186 285 A CA 1.991 54.055 52.037 0.046 0.000 0.620 285 A CB -1.154 17.875 19.000 0.047 0.000 0.822 285 A HN 0.576 nan 8.150 nan 0.000 0.443 286 I N -0.645 119.884 120.570 -0.069 0.000 2.226 286 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 286 I C 2.514 178.546 176.117 -0.142 0.000 1.100 286 I CA 1.112 62.366 61.300 -0.076 0.000 1.374 286 I CB -0.536 37.437 38.000 -0.044 0.000 1.057 286 I HN 0.377 nan 8.210 nan 0.000 0.413 287 C N -0.113 119.031 119.300 -0.260 0.000 2.429 287 C HA -0.233 4.226 4.460 -0.001 0.000 0.277 287 C C 2.827 177.712 174.990 -0.176 0.000 1.262 287 C CA 1.408 60.284 59.018 -0.237 0.000 1.733 287 C CB -1.345 26.238 27.740 -0.262 0.000 2.010 287 C HN 0.561 nan 8.230 nan 0.000 0.483 288 H N 1.358 120.272 119.070 -0.259 0.000 2.353 288 H HA -0.170 4.385 4.556 -0.001 0.000 0.298 288 H C 2.315 177.573 175.328 -0.116 0.000 1.103 288 H CA 2.596 58.526 56.048 -0.196 0.000 1.293 288 H CB -0.224 29.439 29.762 -0.166 0.000 1.372 288 H HN 0.575 nan 8.280 nan 0.000 0.501 289 T N -1.816 112.707 114.554 -0.051 0.000 2.962 289 T HA -0.089 4.261 4.350 -0.001 0.000 0.270 289 T C 1.929 176.554 174.700 -0.125 0.000 1.088 289 T CA 1.233 63.290 62.100 -0.071 0.000 1.127 289 T CB -0.354 68.510 68.868 -0.005 0.000 0.883 289 T HN 0.348 nan 8.240 nan 0.000 0.493 290 L N 0.434 121.569 121.223 -0.147 0.000 2.591 290 L HA 0.364 4.703 4.340 -0.001 0.000 0.228 290 L C 2.083 178.879 176.870 -0.124 0.000 1.133 290 L CA 0.515 55.272 54.840 -0.138 0.000 0.880 290 L CB -0.285 41.667 42.059 -0.179 0.000 1.033 290 L HN 0.624 nan 8.230 nan 0.000 0.450 291 G N -0.263 108.426 108.800 -0.186 0.000 2.175 291 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.244 291 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.244 291 G C 0.219 175.031 174.900 -0.146 0.000 0.982 291 G CA -0.019 44.974 45.100 -0.178 0.000 0.641 291 G HN 0.076 nan 8.290 nan 0.000 0.527 292 V N 2.038 121.866 119.914 -0.143 0.000 2.338 292 V HA 0.583 4.702 4.120 -0.001 0.000 0.255 292 V C 0.790 176.797 176.094 -0.146 0.000 1.082 292 V CA 0.057 62.294 62.300 -0.105 0.000 0.951 292 V CB 0.302 32.079 31.823 -0.078 0.000 1.102 292 V HN 0.456 nan 8.190 nan 0.000 0.489 293 R N 3.763 124.200 120.500 -0.105 0.000 2.888 293 R HA 0.658 4.998 4.340 -0.001 0.000 0.264 293 R C -2.535 173.753 176.300 -0.019 0.000 1.045 293 R CA -1.776 54.275 56.100 -0.082 0.000 0.962 293 R CB 0.981 31.257 30.300 -0.041 0.000 1.210 293 R HN 0.372 nan 8.270 nan 0.000 0.479 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.139 63.100 0.066 0.000 0.800 294 P CB 0.000 31.771 31.700 0.118 0.000 0.726