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 2r11_1_A DATA FIRST_RESID 11 DATA SEQUENCE LSDNGIRYYQ TYNESLSLWP VRCKSFYIST RFGQTHVIAS GPEDAPPLVL DATA SEQUENCE LHGALFSSTX WYPNIADWSS KYRTYAVDII GDKNKSIPEN VSGTRTDYAN DATA SEQUENCE WLLDVFDNLG IEKSHXIGLS LGGLHTXNFL LRXPERVKSA AILSPAETFL DATA SEQUENCE PFHHDFYKYA LGLTASNGVE TFLNWXXNDQ NVLHPIFVKQ FKAGVXWQDG DATA SEQUENCE SRNPNPNADG FPYVFTDEEL RSARVPILLL LGEHEVIYDP HSALHRASSF DATA SEQUENCE VPDIEAEVIK NAGHVLSXEQ PTYVNERVXR FFN 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.813 176.870 -0.095 0.000 1.165 11 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 11 L CB 0.000 41.867 42.059 -0.319 0.000 0.961 12 S N -0.024 115.647 115.700 -0.048 0.000 2.655 12 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 12 S C 0.434 174.958 174.600 -0.127 0.000 1.240 12 S CA -0.500 57.680 58.200 -0.035 0.000 0.986 12 S CB 1.313 64.557 63.200 0.074 0.000 0.985 12 S HN 0.626 nan 8.310 nan 0.000 0.562 13 D N 0.911 121.263 120.400 -0.080 0.000 2.144 13 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 13 D C 1.561 177.785 176.300 -0.127 0.000 0.984 13 D CA 1.142 55.085 54.000 -0.094 0.000 0.834 13 D CB -0.516 40.255 40.800 -0.048 0.000 0.955 13 D HN 0.498 nan 8.370 nan 0.000 0.465 14 N N 0.150 118.791 118.700 -0.100 0.000 2.244 14 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 14 N C 1.848 177.101 175.510 -0.428 0.000 1.016 14 N CA 1.159 54.144 53.050 -0.108 0.000 0.866 14 N CB -0.460 38.077 38.487 0.083 0.000 0.980 14 N HN 0.250 nan 8.380 nan 0.000 0.430 15 G N 0.631 108.937 108.800 -0.823 0.000 2.403 15 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 15 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 15 G C 1.646 176.061 174.900 -0.808 0.000 1.154 15 G CA 0.113 44.266 45.100 -1.578 0.000 0.784 15 G HN 0.239 nan 8.290 nan 0.000 0.538 16 I N 0.121 120.399 120.570 -0.487 0.000 2.252 16 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 16 I C 3.004 179.017 176.117 -0.173 0.000 1.102 16 I CA 0.850 61.961 61.300 -0.314 0.000 1.385 16 I CB -0.151 37.723 38.000 -0.211 0.000 1.064 16 I HN 0.080 nan 8.210 nan 0.000 0.414 17 R N -0.419 119.989 120.500 -0.152 0.000 2.120 17 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 17 R C 2.328 178.608 176.300 -0.034 0.000 1.123 17 R CA 1.548 57.604 56.100 -0.073 0.000 0.975 17 R CB -0.455 29.817 30.300 -0.047 0.000 0.866 17 R HN 0.375 nan 8.270 nan 0.000 0.446 18 Y N 0.110 120.312 120.300 -0.162 0.000 2.184 18 Y HA -0.231 4.319 4.550 -0.000 0.000 0.290 18 Y C 1.752 177.686 175.900 0.057 0.000 1.129 18 Y CA 1.215 59.282 58.100 -0.055 0.000 1.144 18 Y CB -0.367 38.044 38.460 -0.083 0.000 0.995 18 Y HN -0.060 nan 8.280 nan 0.000 0.513 19 Y N 1.268 121.379 120.300 -0.314 0.000 2.151 19 Y HA -0.317 4.232 4.550 -0.000 0.000 0.284 19 Y C 2.594 178.350 175.900 -0.240 0.000 1.166 19 Y CA 1.983 59.895 58.100 -0.313 0.000 1.163 19 Y CB -0.923 37.398 38.460 -0.231 0.000 0.974 19 Y HN 0.310 nan 8.280 nan 0.000 0.511 20 Q N -1.011 118.772 119.800 -0.029 0.000 2.084 20 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 20 Q C 2.317 178.269 176.000 -0.080 0.000 0.978 20 Q CA 2.418 58.194 55.803 -0.044 0.000 0.844 20 Q CB -0.438 28.278 28.738 -0.037 0.000 0.898 20 Q HN 0.626 nan 8.270 nan 0.000 0.426 21 T N -1.952 112.524 114.554 -0.131 0.000 2.867 21 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 21 T C 1.684 176.278 174.700 -0.176 0.000 1.057 21 T CA 0.995 63.009 62.100 -0.142 0.000 1.136 21 T CB -0.515 68.267 68.868 -0.142 0.000 0.874 21 T HN 0.296 nan 8.240 nan 0.000 0.466 22 Y N 3.146 123.183 120.300 -0.438 0.000 2.145 22 Y HA -0.089 4.460 4.550 -0.000 0.000 0.286 22 Y C 2.247 177.996 175.900 -0.252 0.000 1.145 22 Y CA 1.479 59.329 58.100 -0.416 0.000 1.148 22 Y CB -0.639 37.449 38.460 -0.621 0.000 0.981 22 Y HN 0.154 nan 8.280 nan 0.000 0.507 23 N N 0.527 119.262 118.700 0.058 0.000 2.120 23 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 23 N C 1.682 177.184 175.510 -0.014 0.000 1.024 23 N CA 1.803 54.872 53.050 0.032 0.000 0.852 23 N CB -0.423 38.062 38.487 -0.003 0.000 1.003 23 N HN 0.560 nan 8.380 nan 0.000 0.424 24 E N 0.375 120.552 120.200 -0.039 0.000 2.110 24 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 24 E C 1.818 178.370 176.600 -0.080 0.000 0.988 24 E CA 0.887 57.257 56.400 -0.051 0.000 0.804 24 E CB -0.039 29.631 29.700 -0.050 0.000 0.745 24 E HN 0.192 nan 8.360 nan 0.000 0.458 25 S N 0.742 116.384 115.700 -0.096 0.000 2.402 25 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 25 S C 1.857 176.414 174.600 -0.071 0.000 1.021 25 S CA 0.603 58.739 58.200 -0.107 0.000 0.974 25 S CB -0.067 63.078 63.200 -0.092 0.000 0.800 25 S HN 0.209 nan 8.310 nan 0.000 0.484 26 L N 1.846 123.039 121.223 -0.050 0.000 2.275 26 L HA -0.084 4.255 4.340 -0.000 0.000 0.215 26 L C 2.576 179.475 176.870 0.049 0.000 1.119 26 L CA 1.057 55.896 54.840 -0.000 0.000 0.790 26 L CB -0.684 41.329 42.059 -0.077 0.000 0.919 26 L HN 0.434 nan 8.230 nan 0.000 0.443 27 S N 0.246 115.936 115.700 -0.015 0.000 2.419 27 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 27 S C 1.808 176.385 174.600 -0.038 0.000 1.019 27 S CA 0.994 59.181 58.200 -0.020 0.000 0.982 27 S CB -0.579 62.590 63.200 -0.052 0.000 0.789 27 S HN 0.469 nan 8.310 nan 0.000 0.490 28 L N -0.507 120.639 121.223 -0.128 0.000 2.376 28 L HA 0.132 4.472 4.340 -0.000 0.000 0.219 28 L C 1.438 178.306 176.870 -0.003 0.000 1.133 28 L CA -0.021 54.668 54.840 -0.250 0.000 0.816 28 L CB -0.392 41.210 42.059 -0.761 0.000 0.933 28 L HN 0.472 nan 8.230 nan 0.000 0.449 29 W N 4.006 125.266 121.300 -0.065 0.000 2.469 29 W HA 0.066 4.726 4.660 -0.000 0.000 0.321 29 W C -1.559 174.974 176.519 0.023 0.000 1.415 29 W CA -1.193 56.173 57.345 0.034 0.000 1.308 29 W CB 0.880 30.371 29.460 0.051 0.000 1.368 29 W HN 0.026 nan 8.180 nan 0.000 0.546 30 P HA -0.055 nan 4.420 nan 0.000 0.249 30 P C 0.083 177.414 177.300 0.051 0.000 1.229 30 P CA 0.663 63.775 63.100 0.019 0.000 0.788 30 P CB 0.128 31.800 31.700 -0.046 0.000 1.072 31 V N -3.696 116.294 119.914 0.126 0.000 3.158 31 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 31 V C -0.106 176.155 176.094 0.278 0.000 1.181 31 V CA -1.910 60.487 62.300 0.160 0.000 1.054 31 V CB 1.735 33.628 31.823 0.117 0.000 1.085 31 V HN -0.299 nan 8.190 nan 0.000 0.446 32 R N 0.852 121.466 120.500 0.189 0.000 2.491 32 R HA 0.646 4.986 4.340 -0.000 0.000 0.283 32 R C -0.284 176.133 176.300 0.194 0.000 1.072 32 R CA 0.741 56.937 56.100 0.160 0.000 1.048 32 R CB 0.004 30.363 30.300 0.098 0.000 0.983 32 R HN 1.311 nan 8.270 nan 0.000 0.450 33 C N 1.547 120.922 119.300 0.124 0.000 3.171 33 C HA 0.758 5.217 4.460 -0.000 0.000 0.308 33 C C -1.229 173.774 174.990 0.021 0.000 1.334 33 C CA -1.279 57.777 59.018 0.064 0.000 1.473 33 C CB 1.622 29.282 27.740 -0.134 0.000 1.866 33 C HN 0.896 nan 8.230 nan 0.000 0.465 34 K N 1.629 122.062 120.400 0.056 0.000 2.426 34 K HA 0.629 4.949 4.320 -0.000 0.000 0.254 34 K C -0.808 175.882 176.600 0.150 0.000 0.936 34 K CA 0.060 56.413 56.287 0.109 0.000 0.801 34 K CB 1.801 34.387 32.500 0.143 0.000 1.139 34 K HN 0.868 nan 8.250 nan 0.000 0.424 35 S N 3.947 119.697 115.700 0.084 0.000 2.508 35 S HA 0.664 5.133 4.470 -0.000 0.000 0.284 35 S C -0.946 173.683 174.600 0.048 0.000 1.192 35 S CA -0.605 57.557 58.200 -0.063 0.000 1.070 35 S CB 0.199 63.423 63.200 0.041 0.000 1.004 35 S HN 0.531 nan 8.310 nan 0.000 0.493 36 F N -0.029 119.685 119.950 -0.395 0.000 2.773 36 F HA 0.663 5.190 4.527 -0.000 0.000 0.314 36 F C -2.034 173.565 175.800 -0.335 0.000 1.160 36 F CA -1.610 56.262 58.000 -0.214 0.000 0.920 36 F CB 0.674 39.641 39.000 -0.054 0.000 1.323 36 F HN 0.361 nan 8.300 nan 0.000 0.457 37 Y N 1.956 122.346 120.300 0.149 0.000 2.387 37 Y HA 0.716 5.266 4.550 -0.000 0.000 0.336 37 Y C -0.288 175.739 175.900 0.212 0.000 1.067 37 Y CA -0.955 57.211 58.100 0.110 0.000 1.114 37 Y CB 1.703 40.259 38.460 0.161 0.000 1.208 37 Y HN 0.405 nan 8.280 nan 0.000 0.458 38 I N 1.718 122.486 120.570 0.330 0.000 2.569 38 I HA 0.215 4.385 4.170 -0.000 0.000 0.296 38 I C -0.145 176.128 176.117 0.261 0.000 1.028 38 I CA -0.558 60.903 61.300 0.268 0.000 1.082 38 I CB 2.039 40.147 38.000 0.181 0.000 1.264 38 I HN 0.501 nan 8.210 nan 0.000 0.429 39 S N 4.187 120.007 115.700 0.200 0.000 2.565 39 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 39 S C -0.054 174.649 174.600 0.172 0.000 1.309 39 S CA -0.179 58.126 58.200 0.175 0.000 1.043 39 S CB 0.441 63.714 63.200 0.121 0.000 0.939 39 S HN 0.804 nan 8.310 nan 0.000 0.504 40 T N 1.593 116.271 114.554 0.206 0.000 2.838 40 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 40 T C 0.749 175.530 174.700 0.136 0.000 1.113 40 T CA -0.954 61.275 62.100 0.216 0.000 1.008 40 T CB 1.000 70.120 68.868 0.421 0.000 1.259 40 T HN 0.546 nan 8.240 nan 0.000 0.520 41 R N -0.754 119.769 120.500 0.038 0.000 2.193 41 R HA 0.093 4.433 4.340 -0.000 0.000 0.229 41 R C 0.322 176.370 176.300 -0.420 0.000 1.110 41 R CA 1.344 57.292 56.100 -0.253 0.000 0.988 41 R CB -0.332 29.664 30.300 -0.507 0.000 0.871 41 R HN 0.585 nan 8.270 nan 0.000 0.458 42 F N -0.411 119.664 119.950 0.208 0.000 2.708 42 F HA 0.373 4.900 4.527 -0.000 0.000 0.300 42 F C 0.772 176.667 175.800 0.159 0.000 1.118 42 F CA 0.046 58.142 58.000 0.160 0.000 1.307 42 F CB 1.200 40.291 39.000 0.150 0.000 0.986 42 F HN 0.029 nan 8.300 nan 0.000 0.522 43 G N 0.122 109.089 108.800 0.280 0.000 2.440 43 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.684 43 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.684 43 G C -1.202 173.872 174.900 0.290 0.000 1.309 43 G CA -1.269 43.972 45.100 0.236 0.000 0.931 43 G HN -0.121 nan 8.290 nan 0.000 0.612 44 Q N 0.318 120.258 119.800 0.234 0.000 2.289 44 Q HA 0.381 4.721 4.340 -0.000 0.000 0.273 44 Q C 0.118 176.416 176.000 0.496 0.000 1.029 44 Q CA 0.666 56.644 55.803 0.291 0.000 0.896 44 Q CB 0.826 29.602 28.738 0.062 0.000 1.182 44 Q HN 0.536 nan 8.270 nan 0.000 0.385 45 T N 3.088 117.978 114.554 0.561 0.000 2.786 45 T HA 0.152 4.502 4.350 -0.000 0.000 0.283 45 T C -0.290 174.597 174.700 0.313 0.000 0.992 45 T CA -0.532 61.882 62.100 0.525 0.000 0.954 45 T CB 0.840 70.050 68.868 0.569 0.000 0.934 45 T HN 0.376 nan 8.240 nan 0.000 0.440 46 H N 3.003 122.085 119.070 0.019 0.000 2.610 46 H HA 0.504 5.060 4.556 -0.000 0.000 0.336 46 H C -1.067 174.112 175.328 -0.249 0.000 1.087 46 H CA 0.028 55.808 56.048 -0.447 0.000 1.405 46 H CB 0.700 30.140 29.762 -0.537 0.000 1.460 46 H HN 0.294 nan 8.280 nan 0.000 0.538 47 V N 7.372 126.733 119.914 -0.921 0.000 2.709 47 V HA 0.280 4.399 4.120 -0.000 0.000 0.308 47 V C 0.032 175.646 176.094 -0.800 0.000 1.062 47 V CA -0.768 61.112 62.300 -0.699 0.000 0.901 47 V CB 2.096 33.398 31.823 -0.867 0.000 1.003 47 V HN 0.611 nan 8.190 nan 0.000 0.425 48 I N 3.571 123.976 120.570 -0.275 0.000 2.339 48 I HA 0.743 4.913 4.170 -0.000 0.000 0.290 48 I C 0.307 176.444 176.117 0.033 0.000 0.994 48 I CA -0.445 60.760 61.300 -0.158 0.000 1.191 48 I CB 1.712 39.599 38.000 -0.189 0.000 1.343 48 I HN 0.709 nan 8.210 nan 0.000 0.458 49 A N 4.796 127.693 122.820 0.128 0.000 2.330 49 A HA 0.879 5.199 4.320 -0.000 0.000 0.327 49 A C -0.409 177.233 177.584 0.097 0.000 1.155 49 A CA -0.328 51.786 52.037 0.129 0.000 0.803 49 A CB 1.194 20.395 19.000 0.334 0.000 1.208 49 A HN 0.636 nan 8.150 nan 0.000 0.477 50 S N -0.324 115.403 115.700 0.046 0.000 2.618 50 S HA 0.919 5.389 4.470 -0.000 0.000 0.277 50 S C 0.025 174.643 174.600 0.030 0.000 1.138 50 S CA 0.186 58.463 58.200 0.127 0.000 0.844 50 S CB 1.823 65.212 63.200 0.316 0.000 1.127 50 S HN 2.539 nan 8.310 nan 0.000 0.474 51 G N 1.891 110.725 108.800 0.057 0.000 2.712 51 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.683 51 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.683 51 G C -3.477 171.425 174.900 0.003 0.000 1.320 51 G CA -1.198 43.919 45.100 0.029 0.000 0.847 51 G HN 0.555 nan 8.290 nan 0.000 0.553 52 P HA 0.276 nan 4.420 nan 0.000 0.267 52 P C 0.878 178.171 177.300 -0.012 0.000 1.205 52 P CA 0.060 63.156 63.100 -0.007 0.000 0.765 52 P CB 0.707 32.398 31.700 -0.014 0.000 0.828 53 E N 2.054 122.251 120.200 -0.005 0.000 2.130 53 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 53 E C 1.486 178.093 176.600 0.010 0.000 0.998 53 E CA 2.073 58.475 56.400 0.003 0.000 0.806 53 E CB -0.261 29.442 29.700 0.005 0.000 0.738 53 E HN 0.702 nan 8.360 nan 0.000 0.459 54 D N 0.204 120.605 120.400 0.002 0.000 2.349 54 D HA 0.448 5.087 4.640 -0.000 0.000 0.214 54 D C 0.545 176.843 176.300 -0.003 0.000 1.063 54 D CA 0.484 54.485 54.000 0.003 0.000 0.847 54 D CB 0.080 40.878 40.800 -0.003 0.000 0.933 54 D HN 0.249 nan 8.370 nan 0.000 0.513 55 A N 0.817 123.632 122.820 -0.009 0.000 2.332 55 A HA 0.603 4.923 4.320 -0.000 0.000 0.258 55 A C -2.353 175.238 177.584 0.012 0.000 1.087 55 A CA -1.033 50.989 52.037 -0.024 0.000 0.802 55 A CB 0.250 19.224 19.000 -0.045 0.000 1.042 55 A HN 0.191 nan 8.150 nan 0.000 0.489 56 P HA 0.224 nan 4.420 nan 0.000 0.269 56 P C -2.546 174.864 177.300 0.183 0.000 1.209 56 P CA -0.840 62.315 63.100 0.091 0.000 0.776 56 P CB 0.022 31.795 31.700 0.123 0.000 0.876 57 P HA 0.261 nan 4.420 nan 0.000 0.277 57 P C -1.249 176.054 177.300 0.006 0.000 1.240 57 P CA -0.132 63.024 63.100 0.093 0.000 0.798 57 P CB 0.708 32.440 31.700 0.052 0.000 0.979 58 L N 3.124 124.327 121.223 -0.034 0.000 2.464 58 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 58 L C -1.465 175.339 176.870 -0.110 0.000 0.965 58 L CA -0.761 53.960 54.840 -0.199 0.000 0.833 58 L CB 2.190 44.054 42.059 -0.326 0.000 1.296 58 L HN 0.061 nan 8.230 nan 0.000 0.405 59 V N 5.870 125.692 119.914 -0.154 0.000 2.459 59 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 59 V C -0.280 175.744 176.094 -0.117 0.000 1.029 59 V CA -0.523 61.725 62.300 -0.086 0.000 0.874 59 V CB 1.655 33.410 31.823 -0.114 0.000 0.985 59 V HN 0.622 nan 8.190 nan 0.000 0.438 60 L N 6.080 127.247 121.223 -0.094 0.000 2.313 60 L HA 0.636 4.975 4.340 -0.000 0.000 0.283 60 L C -0.844 176.114 176.870 0.146 0.000 1.013 60 L CA -0.475 54.248 54.840 -0.194 0.000 0.816 60 L CB 1.587 43.262 42.059 -0.639 0.000 1.236 60 L HN 0.397 nan 8.230 nan 0.000 0.419 61 L N 3.296 124.667 121.223 0.246 0.000 2.343 61 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 61 L C -0.079 177.053 176.870 0.437 0.000 0.996 61 L CA -0.898 54.107 54.840 0.275 0.000 0.831 61 L CB 1.381 43.508 42.059 0.113 0.000 1.232 61 L HN 0.660 nan 8.230 nan 0.000 0.413 62 H N 1.073 120.472 119.070 0.548 0.000 2.581 62 H HA 0.559 5.115 4.556 -0.000 0.000 0.369 62 H C 0.509 175.940 175.328 0.172 0.000 1.351 62 H CA -0.359 55.901 56.048 0.353 0.000 1.434 62 H CB 0.420 30.335 29.762 0.254 0.000 1.558 62 H HN 0.549 nan 8.280 nan 0.000 0.608 63 G N -0.962 107.958 108.800 0.201 0.000 2.572 63 G HA2 0.420 4.380 3.960 -0.000 0.000 0.261 63 G HA3 0.420 4.380 3.960 -0.000 0.000 0.261 63 G C -0.298 174.754 174.900 0.253 0.000 1.197 63 G CA -0.462 44.692 45.100 0.091 0.000 0.870 63 G HN 0.962 nan 8.290 nan 0.000 0.548 64 A N 0.272 123.177 122.820 0.142 0.000 2.540 64 A HA 0.404 4.724 4.320 -0.000 0.000 0.239 64 A C 1.428 179.173 177.584 0.268 0.000 1.061 64 A CA 0.515 52.677 52.037 0.208 0.000 0.758 64 A CB -0.373 18.735 19.000 0.178 0.000 0.991 64 A HN 1.596 nan 8.150 nan 0.000 0.502 65 L N 0.082 121.507 121.223 0.338 0.000 5.188 65 L HA -0.287 4.052 4.340 -0.000 0.000 0.431 65 L C 0.990 178.252 176.870 0.653 0.000 1.017 65 L CA 0.956 56.045 54.840 0.415 0.000 1.195 65 L CB -1.781 40.558 42.059 0.466 0.000 1.860 65 L HN 0.722 nan 8.230 nan 0.000 0.691 66 F N 0.624 120.748 119.950 0.290 0.000 2.473 66 F HA 0.175 4.702 4.527 -0.000 0.000 0.294 66 F C 1.764 177.627 175.800 0.105 0.000 1.103 66 F CA 0.750 58.905 58.000 0.259 0.000 1.442 66 F CB -0.035 39.142 39.000 0.294 0.000 1.097 66 F HN 0.511 nan 8.300 nan 0.000 0.547 67 S N -1.007 114.661 115.700 -0.053 0.000 3.799 67 S HA -0.245 4.224 4.470 -0.000 0.000 0.726 67 S C 0.952 175.419 174.600 -0.222 0.000 1.480 67 S CA 0.023 57.979 58.200 -0.406 0.000 1.488 67 S CB -1.236 61.938 63.200 -0.043 0.000 0.408 67 S HN 0.124 nan 8.310 nan 0.000 0.868 68 S N 1.137 116.833 115.700 -0.006 0.000 2.440 68 S HA 0.028 4.498 4.470 -0.000 0.000 0.238 68 S C 1.503 176.335 174.600 0.385 0.000 1.010 68 S CA 1.338 59.774 58.200 0.393 0.000 0.972 68 S CB -1.096 62.391 63.200 0.477 0.000 0.774 68 S HN 1.480 nan 8.310 nan 0.000 0.501 72 Y N 0.793 120.890 120.300 -0.339 0.000 2.207 72 Y HA -0.025 4.525 4.550 -0.000 0.000 0.287 72 Y C -0.679 174.981 175.900 -0.401 0.000 1.156 72 Y CA 1.299 59.110 58.100 -0.482 0.000 1.182 72 Y CB -2.400 35.930 38.460 -0.216 0.000 0.979 72 Y HN -0.201 nan 8.280 nan 0.000 0.521 73 P HA 0.045 nan 4.420 nan 0.000 0.245 73 P C -0.391 176.626 177.300 -0.471 0.000 1.212 73 P CA 1.169 63.980 63.100 -0.481 0.000 0.774 73 P CB 0.039 31.407 31.700 -0.555 0.000 0.999 74 N N -1.129 117.230 118.700 -0.570 0.000 2.317 74 N HA 0.089 4.829 4.740 -0.000 0.000 0.199 74 N C 1.382 176.400 175.510 -0.820 0.000 1.145 74 N CA -0.251 52.259 53.050 -0.901 0.000 0.882 74 N CB -0.322 37.363 38.487 -1.335 0.000 1.113 74 N HN -0.074 nan 8.380 nan 0.000 0.486 75 I N 1.453 121.701 120.570 -0.538 0.000 2.439 75 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 75 I C 2.030 178.011 176.117 -0.227 0.000 1.139 75 I CA 0.488 61.579 61.300 -0.348 0.000 1.438 75 I CB -0.202 37.425 38.000 -0.620 0.000 1.085 75 I HN 0.154 nan 8.210 nan 0.000 0.427 76 A N -0.018 122.641 122.820 -0.268 0.000 1.877 76 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 76 A C 2.046 179.575 177.584 -0.091 0.000 1.186 76 A CA 2.179 54.128 52.037 -0.147 0.000 0.620 76 A CB -0.809 18.107 19.000 -0.140 0.000 0.822 76 A HN 0.440 nan 8.150 nan 0.000 0.443 77 D N -1.297 119.011 120.400 -0.154 0.000 2.123 77 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 77 D C 1.816 178.192 176.300 0.127 0.000 0.976 77 D CA 0.928 54.888 54.000 -0.066 0.000 0.831 77 D CB -0.327 40.380 40.800 -0.155 0.000 0.974 77 D HN 0.658 nan 8.370 nan 0.000 0.469 78 W N 1.543 122.841 121.300 -0.003 0.000 2.388 78 W HA -0.043 4.617 4.660 -0.000 0.000 0.294 78 W C 2.502 179.097 176.519 0.126 0.000 1.212 78 W CA 1.056 58.443 57.345 0.071 0.000 1.271 78 W CB -1.369 28.083 29.460 -0.013 0.000 1.126 78 W HN 0.029 nan 8.180 nan 0.000 0.535 79 S N -0.045 115.811 115.700 0.260 0.000 2.562 79 S HA -0.088 4.381 4.470 -0.000 0.000 0.221 79 S C 1.851 176.513 174.600 0.104 0.000 0.975 79 S CA 0.912 59.214 58.200 0.170 0.000 0.918 79 S CB -0.688 62.587 63.200 0.125 0.000 0.772 79 S HN 0.166 nan 8.310 nan 0.000 0.531 80 S N 2.133 117.886 115.700 0.089 0.000 2.382 80 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 80 S C 1.746 176.343 174.600 -0.005 0.000 1.027 80 S CA 1.156 59.377 58.200 0.035 0.000 0.991 80 S CB -0.413 62.802 63.200 0.025 0.000 0.823 80 S HN 0.700 nan 8.310 nan 0.000 0.469 81 K N -0.852 119.535 120.400 -0.021 0.000 2.370 81 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 81 K C -0.762 175.607 176.600 -0.386 0.000 1.070 81 K CA -0.183 55.963 56.287 -0.234 0.000 0.998 81 K CB 0.381 32.664 32.500 -0.361 0.000 0.911 81 K HN 0.401 nan 8.250 nan 0.000 0.533 82 Y N 0.466 120.782 120.300 0.026 0.000 2.485 82 Y HA 0.393 4.943 4.550 -0.000 0.000 0.345 82 Y C -0.445 175.431 175.900 -0.040 0.000 0.998 82 Y CA -1.343 56.754 58.100 -0.005 0.000 1.059 82 Y CB 1.437 39.891 38.460 -0.010 0.000 1.234 82 Y HN -0.185 nan 8.280 nan 0.000 0.461 83 R N 1.453 122.001 120.500 0.079 0.000 2.272 83 R HA 0.318 4.658 4.340 -0.000 0.000 0.334 83 R C -1.184 174.972 176.300 -0.241 0.000 1.117 83 R CA -0.060 55.981 56.100 -0.098 0.000 0.966 83 R CB -0.448 29.795 30.300 -0.094 0.000 1.049 83 R HN 0.642 nan 8.270 nan 0.000 0.477 84 T N 5.742 120.148 114.554 -0.246 0.000 2.795 84 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 84 T C -0.957 173.547 174.700 -0.327 0.000 0.980 84 T CA -0.117 61.873 62.100 -0.182 0.000 1.012 84 T CB 0.456 69.342 68.868 0.029 0.000 0.936 84 T HN 0.352 nan 8.240 nan 0.000 0.457 85 Y N 1.290 121.607 120.300 0.029 0.000 2.345 85 Y HA 0.545 5.095 4.550 -0.000 0.000 0.331 85 Y C 0.279 176.200 175.900 0.035 0.000 0.959 85 Y CA -1.215 56.901 58.100 0.026 0.000 1.204 85 Y CB 1.109 39.547 38.460 -0.036 0.000 1.135 85 Y HN 0.767 nan 8.280 nan 0.000 0.477 86 A N 4.010 126.974 122.820 0.241 0.000 2.391 86 A HA 0.596 4.916 4.320 -0.000 0.000 0.316 86 A C -0.646 177.121 177.584 0.304 0.000 1.381 86 A CA -0.527 51.697 52.037 0.312 0.000 0.998 86 A CB -0.325 18.983 19.000 0.512 0.000 1.147 86 A HN 0.534 nan 8.150 nan 0.000 0.545 87 V N 3.411 123.510 119.914 0.308 0.000 2.432 87 V HA 0.155 4.274 4.120 -0.000 0.000 0.275 87 V C -0.213 176.177 176.094 0.493 0.000 1.043 87 V CA -0.679 61.803 62.300 0.303 0.000 0.925 87 V CB 1.320 33.267 31.823 0.207 0.000 0.985 87 V HN 0.763 nan 8.190 nan 0.000 0.466 88 D N 4.296 124.993 120.400 0.494 0.000 2.343 88 D HA 0.296 4.935 4.640 -0.000 0.000 0.255 88 D C 0.234 176.863 176.300 0.549 0.000 1.187 88 D CA 0.131 54.477 54.000 0.577 0.000 0.875 88 D CB 0.959 42.015 40.800 0.426 0.000 1.136 88 D HN 0.372 nan 8.370 nan 0.000 0.469 89 I N 3.177 124.053 120.570 0.510 0.000 2.598 89 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 89 I C 1.001 177.027 176.117 -0.151 0.000 1.140 89 I CA -0.482 60.818 61.300 -0.000 0.000 1.420 89 I CB 0.452 38.258 38.000 -0.323 0.000 1.387 89 I HN 0.238 nan 8.210 nan 0.000 0.553 90 I N 6.743 126.918 120.570 -0.658 0.000 2.741 90 I HA 0.078 4.248 4.170 -0.000 0.000 0.288 90 I C 1.241 177.251 176.117 -0.178 0.000 1.192 90 I CA 1.377 62.403 61.300 -0.458 0.000 1.426 90 I CB 0.170 37.580 38.000 -0.982 0.000 1.367 90 I HN 0.870 nan 8.210 nan 0.000 0.563 91 G N 4.059 112.839 108.800 -0.033 0.000 2.253 91 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 91 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 91 G C 0.319 175.223 174.900 0.008 0.000 0.998 91 G CA 0.322 45.429 45.100 0.012 0.000 0.621 91 G HN 0.719 nan 8.290 nan 0.000 0.524 92 D N 0.163 120.582 120.400 0.032 0.000 2.411 92 D HA 0.534 5.173 4.640 -0.000 0.000 0.251 92 D C 0.590 176.919 176.300 0.047 0.000 1.201 92 D CA -0.540 53.501 54.000 0.068 0.000 0.996 92 D CB 0.610 41.510 40.800 0.166 0.000 1.101 92 D HN 0.039 nan 8.370 nan 0.000 0.504 93 K N 1.399 121.816 120.400 0.028 0.000 2.278 93 K HA 0.273 4.592 4.320 -0.000 0.000 0.289 93 K C -0.825 175.834 176.600 0.099 0.000 1.080 93 K CA 0.069 56.315 56.287 -0.069 0.000 0.934 93 K CB -0.733 31.679 32.500 -0.147 0.000 1.093 93 K HN 0.562 nan 8.250 nan 0.000 0.459 94 N N 1.012 119.848 118.700 0.226 0.000 3.453 94 N HA 0.092 4.832 4.740 -0.000 0.000 0.350 94 N C -0.437 175.318 175.510 0.409 0.000 1.449 94 N CA -0.665 52.657 53.050 0.454 0.000 0.863 94 N CB 0.298 38.968 38.487 0.306 0.000 2.022 94 N HN 0.119 nan 8.380 nan 0.000 0.473 95 K N -0.345 120.117 120.400 0.102 0.000 2.367 95 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 95 K C -0.259 176.495 176.600 0.256 0.000 1.027 95 K CA -0.016 56.176 56.287 -0.157 0.000 1.075 95 K CB 0.138 31.996 32.500 -1.071 0.000 0.845 95 K HN 0.440 nan 8.250 nan 0.000 0.529 96 S N 1.162 117.049 115.700 0.311 0.000 2.576 96 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 96 S C 0.251 175.062 174.600 0.352 0.000 1.339 96 S CA -0.144 58.295 58.200 0.398 0.000 1.039 96 S CB 0.625 64.024 63.200 0.330 0.000 0.902 96 S HN 0.123 nan 8.310 nan 0.000 0.516 97 I N 4.780 125.554 120.570 0.339 0.000 2.428 97 I HA 0.290 4.460 4.170 -0.000 0.000 0.279 97 I C -2.206 174.018 176.117 0.179 0.000 1.040 97 I CA -2.222 59.220 61.300 0.237 0.000 1.171 97 I CB 1.295 39.408 38.000 0.189 0.000 1.312 97 I HN 0.343 nan 8.210 nan 0.000 0.470 98 P HA 0.284 nan 4.420 nan 0.000 0.277 98 P C -0.871 176.500 177.300 0.118 0.000 1.240 98 P CA -0.226 62.944 63.100 0.117 0.000 0.798 98 P CB 1.180 32.920 31.700 0.067 0.000 0.979 99 E N 1.208 121.499 120.200 0.152 0.000 2.304 99 E HA 0.196 4.546 4.350 -0.000 0.000 0.277 99 E C -0.635 176.067 176.600 0.170 0.000 0.898 99 E CA -0.780 55.696 56.400 0.126 0.000 0.764 99 E CB 0.946 30.705 29.700 0.099 0.000 1.216 99 E HN 0.332 nan 8.360 nan 0.000 0.419 100 N N 0.290 119.065 118.700 0.125 0.000 2.740 100 N HA -0.141 4.598 4.740 -0.000 0.000 0.248 100 N C -0.919 174.752 175.510 0.269 0.000 1.062 100 N CA 0.585 53.721 53.050 0.142 0.000 0.704 100 N CB -1.169 37.368 38.487 0.082 0.000 0.968 100 N HN 0.179 nan 8.380 nan 0.000 0.547 101 V N 1.276 121.286 119.914 0.159 0.000 2.348 101 V HA 0.170 4.290 4.120 -0.000 0.000 0.270 101 V C 1.639 177.687 176.094 -0.076 0.000 1.037 101 V CA 0.204 62.503 62.300 -0.002 0.000 0.872 101 V CB 1.506 33.250 31.823 -0.131 0.000 1.002 101 V HN 0.488 nan 8.190 nan 0.000 0.464 102 S N 3.044 118.682 115.700 -0.103 0.000 2.453 102 S HA 0.099 4.569 4.470 -0.000 0.000 0.231 102 S C 1.536 176.041 174.600 -0.158 0.000 1.005 102 S CA 0.756 58.898 58.200 -0.096 0.000 0.949 102 S CB 0.094 63.253 63.200 -0.067 0.000 0.774 102 S HN 1.772 nan 8.310 nan 0.000 0.510 103 G N 1.082 109.693 108.800 -0.314 0.000 2.163 103 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 103 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 103 G C 0.180 174.891 174.900 -0.314 0.000 0.991 103 G CA 0.131 45.061 45.100 -0.282 0.000 0.653 103 G HN 1.173 nan 8.290 nan 0.000 0.518 104 T N -2.079 112.240 114.554 -0.392 0.000 2.882 104 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 104 T C 1.442 175.889 174.700 -0.421 0.000 1.014 104 T CA 0.126 62.024 62.100 -0.337 0.000 1.049 104 T CB 1.444 70.168 68.868 -0.241 0.000 1.001 104 T HN 0.253 nan 8.240 nan 0.000 0.525 105 R N 0.402 120.645 120.500 -0.429 0.000 2.152 105 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 105 R C 2.447 178.633 176.300 -0.190 0.000 1.117 105 R CA 1.541 57.371 56.100 -0.450 0.000 0.981 105 R CB -0.800 29.184 30.300 -0.527 0.000 0.870 105 R HN 0.731 nan 8.270 nan 0.000 0.451 106 T N 0.987 115.437 114.554 -0.174 0.000 2.737 106 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 106 T C 1.153 175.810 174.700 -0.071 0.000 1.038 106 T CA 1.403 63.456 62.100 -0.078 0.000 1.144 106 T CB -0.253 68.577 68.868 -0.062 0.000 0.866 106 T HN 0.204 nan 8.240 nan 0.000 0.434 107 D N 0.456 120.715 120.400 -0.235 0.000 2.106 107 D HA -0.108 4.532 4.640 -0.000 0.000 0.191 107 D C 1.922 177.948 176.300 -0.457 0.000 0.997 107 D CA 1.355 55.056 54.000 -0.499 0.000 0.834 107 D CB -0.453 39.780 40.800 -0.944 0.000 0.956 107 D HN 0.418 nan 8.370 nan 0.000 0.448 108 Y N 1.140 121.338 120.300 -0.170 0.000 2.224 108 Y HA -0.068 4.482 4.550 -0.000 0.000 0.289 108 Y C 2.491 178.619 175.900 0.381 0.000 1.146 108 Y CA 0.682 58.866 58.100 0.140 0.000 1.182 108 Y CB -0.878 37.665 38.460 0.138 0.000 0.983 108 Y HN -0.065 nan 8.280 nan 0.000 0.524 109 A N 0.452 123.504 122.820 0.388 0.000 1.877 109 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 109 A C 2.119 179.924 177.584 0.368 0.000 1.186 109 A CA 1.965 54.244 52.037 0.403 0.000 0.620 109 A CB -0.723 18.411 19.000 0.223 0.000 0.822 109 A HN 0.416 nan 8.150 nan 0.000 0.443 110 N N -1.309 117.570 118.700 0.299 0.000 2.166 110 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 110 N C 1.344 177.112 175.510 0.429 0.000 1.019 110 N CA 1.498 54.747 53.050 0.332 0.000 0.856 110 N CB -0.604 38.120 38.487 0.394 0.000 0.993 110 N HN 0.814 nan 8.380 nan 0.000 0.426 111 W N 1.567 123.077 121.300 0.350 0.000 2.333 111 W HA -0.125 4.535 4.660 -0.000 0.000 0.316 111 W C 1.977 178.659 176.519 0.273 0.000 1.215 111 W CA 0.867 58.443 57.345 0.385 0.000 1.278 111 W CB -0.750 28.897 29.460 0.311 0.000 1.154 111 W HN 0.052 nan 8.180 nan 0.000 0.486 112 L N 0.702 121.837 121.223 -0.147 0.000 2.083 112 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 112 L C 2.412 179.097 176.870 -0.308 0.000 1.083 112 L CA 1.856 56.324 54.840 -0.621 0.000 0.752 112 L CB -1.477 40.252 42.059 -0.550 0.000 0.899 112 L HN 0.217 nan 8.230 nan 0.000 0.433 113 L N -0.483 120.759 121.223 0.032 0.000 2.042 113 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 113 L C 2.050 178.955 176.870 0.059 0.000 1.076 113 L CA 1.907 56.797 54.840 0.083 0.000 0.749 113 L CB -0.875 41.262 42.059 0.130 0.000 0.893 113 L HN 0.303 nan 8.230 nan 0.000 0.432 114 D N -1.048 119.377 120.400 0.042 0.000 2.144 114 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 114 D C 2.338 178.637 176.300 -0.001 0.000 0.984 114 D CA 1.539 55.565 54.000 0.043 0.000 0.834 114 D CB -0.257 40.598 40.800 0.092 0.000 0.955 114 D HN 0.265 nan 8.370 nan 0.000 0.465 115 V N 0.707 120.549 119.914 -0.121 0.000 2.295 115 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 115 V C 2.206 178.301 176.094 0.002 0.000 1.049 115 V CA 1.290 63.513 62.300 -0.128 0.000 1.024 115 V CB -0.576 31.044 31.823 -0.338 0.000 0.648 115 V HN 0.044 nan 8.190 nan 0.000 0.447 116 F N 0.855 120.686 119.950 -0.199 0.000 2.095 116 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 116 F C 2.353 178.100 175.800 -0.089 0.000 1.104 116 F CA 1.674 59.593 58.000 -0.135 0.000 1.232 116 F CB -0.906 38.072 39.000 -0.037 0.000 0.987 116 F HN 0.219 nan 8.300 nan 0.000 0.475 117 D N -0.170 120.327 120.400 0.162 0.000 2.104 117 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 117 D C 1.830 178.150 176.300 0.033 0.000 0.994 117 D CA 1.367 55.417 54.000 0.083 0.000 0.830 117 D CB -0.587 40.258 40.800 0.074 0.000 0.959 117 D HN 0.226 nan 8.370 nan 0.000 0.452 118 N N -0.245 118.467 118.700 0.021 0.000 2.409 118 N HA 0.024 4.763 4.740 -0.000 0.000 0.179 118 N C 1.466 176.961 175.510 -0.024 0.000 1.032 118 N CA 0.191 53.249 53.050 0.013 0.000 0.898 118 N CB -0.016 38.496 38.487 0.042 0.000 0.971 118 N HN 0.198 nan 8.380 nan 0.000 0.441 119 L N -0.934 120.229 121.223 -0.100 0.000 2.591 119 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 119 L C 1.030 177.804 176.870 -0.161 0.000 1.133 119 L CA 0.083 54.793 54.840 -0.217 0.000 0.880 119 L CB -0.229 41.502 42.059 -0.547 0.000 1.033 119 L HN 0.227 nan 8.230 nan 0.000 0.450 120 G N 0.987 109.739 108.800 -0.080 0.000 2.148 120 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 120 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 120 G C 0.271 175.143 174.900 -0.047 0.000 0.981 120 G CA -0.139 44.936 45.100 -0.041 0.000 0.670 120 G HN 0.316 nan 8.290 nan 0.000 0.528 121 I N 0.752 121.266 120.570 -0.094 0.000 2.416 121 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 121 I C 1.357 177.486 176.117 0.019 0.000 1.051 121 I CA -0.658 60.574 61.300 -0.113 0.000 1.375 121 I CB 0.919 38.687 38.000 -0.388 0.000 1.407 121 I HN 0.016 nan 8.210 nan 0.000 0.516 122 E N 5.530 125.743 120.200 0.021 0.000 2.033 122 E HA 0.164 4.514 4.350 -0.000 0.000 0.194 122 E C 0.252 176.914 176.600 0.103 0.000 0.960 122 E CA 0.939 57.376 56.400 0.060 0.000 0.842 122 E CB 0.229 29.943 29.700 0.024 0.000 0.816 122 E HN 0.479 nan 8.360 nan 0.000 0.468 123 K N 0.249 120.673 120.400 0.040 0.000 2.203 123 K HA 0.486 4.806 4.320 -0.000 0.000 0.251 123 K C -0.497 176.074 176.600 -0.049 0.000 0.944 123 K CA -0.339 55.969 56.287 0.035 0.000 0.829 123 K CB 2.207 34.687 32.500 -0.033 0.000 1.125 123 K HN -0.039 nan 8.250 nan 0.000 0.430 124 S N 0.577 116.248 115.700 -0.048 0.000 2.556 124 S HA 0.337 4.807 4.470 -0.000 0.000 0.271 124 S C -1.011 173.421 174.600 -0.280 0.000 1.135 124 S CA -0.812 57.273 58.200 -0.192 0.000 0.858 124 S CB 0.745 63.788 63.200 -0.262 0.000 1.114 124 S HN 0.531 nan 8.310 nan 0.000 0.468 128 G N 5.398 114.275 108.800 0.128 0.000 2.617 128 G HA2 0.770 4.730 3.960 -0.000 0.000 0.306 128 G HA3 0.770 4.730 3.960 -0.000 0.000 0.306 128 G C -1.998 173.055 174.900 0.254 0.000 1.360 128 G CA -0.569 44.660 45.100 0.217 0.000 0.983 128 G HN 0.498 nan 8.290 nan 0.000 0.496 129 L N 2.356 123.763 121.223 0.308 0.000 2.346 129 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 129 L C 1.139 178.045 176.870 0.059 0.000 1.007 129 L CA 0.387 55.320 54.840 0.156 0.000 0.818 129 L CB 1.892 44.029 42.059 0.130 0.000 1.284 129 L HN 1.069 nan 8.230 nan 0.000 0.424 130 S N 2.911 118.612 115.700 0.003 0.000 4.112 130 S HA -0.359 4.111 4.470 -0.000 0.000 0.602 130 S C 1.021 175.667 174.600 0.077 0.000 1.939 130 S CA 1.757 60.002 58.200 0.075 0.000 4.230 130 S CB -1.287 61.970 63.200 0.096 0.000 0.245 130 S HN 0.944 nan 8.310 nan 0.000 0.530 131 L N 2.742 124.002 121.223 0.061 0.000 2.043 131 L HA 0.130 4.470 4.340 -0.000 0.000 0.212 131 L C 2.640 179.509 176.870 -0.003 0.000 1.075 131 L CA 3.183 58.029 54.840 0.011 0.000 0.752 131 L CB -1.436 40.627 42.059 0.006 0.000 0.891 131 L HN 0.794 nan 8.230 nan 0.000 0.432 132 G N -1.398 107.386 108.800 -0.027 0.000 2.432 132 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 132 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 132 G C 1.506 176.466 174.900 0.099 0.000 1.135 132 G CA 0.588 45.693 45.100 0.010 0.000 0.767 132 G HN 0.610 nan 8.290 nan 0.000 0.550 133 G N 0.745 109.602 108.800 0.095 0.000 2.402 133 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 133 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 133 G C 1.701 176.643 174.900 0.070 0.000 1.162 133 G CA 0.999 46.159 45.100 0.099 0.000 0.777 133 G HN 0.401 nan 8.290 nan 0.000 0.539 134 L N -0.003 121.224 121.223 0.006 0.000 2.056 134 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 134 L C 2.505 179.320 176.870 -0.093 0.000 1.078 134 L CA 1.791 56.580 54.840 -0.085 0.000 0.749 134 L CB -0.856 41.007 42.059 -0.326 0.000 0.901 134 L HN 0.323 nan 8.230 nan 0.000 0.433 135 H N -1.057 117.886 119.070 -0.212 0.000 2.421 135 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 135 H C 0.644 176.078 175.328 0.177 0.000 1.087 135 H CA 1.052 57.113 56.048 0.021 0.000 1.330 135 H CB -0.195 29.598 29.762 0.052 0.000 1.388 135 H HN 0.363 nan 8.280 nan 0.000 0.526 139 F N 2.403 122.426 119.950 0.122 0.000 2.102 139 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 139 F C 1.948 177.740 175.800 -0.012 0.000 1.105 139 F CA 2.073 60.098 58.000 0.042 0.000 1.239 139 F CB -0.271 38.745 39.000 0.026 0.000 0.991 139 F HN 0.260 nan 8.300 nan 0.000 0.474 140 L N -0.606 120.678 121.223 0.102 0.000 2.131 140 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 140 L C 1.866 178.685 176.870 -0.085 0.000 1.092 140 L CA 1.723 56.561 54.840 -0.004 0.000 0.759 140 L CB -1.580 40.525 42.059 0.076 0.000 0.903 140 L HN 0.187 nan 8.230 nan 0.000 0.435 141 L N -0.911 120.267 121.223 -0.075 0.000 2.156 141 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 141 L C 1.794 178.608 176.870 -0.092 0.000 1.095 141 L CA 0.684 55.477 54.840 -0.079 0.000 0.770 141 L CB -0.268 41.746 42.059 -0.074 0.000 0.914 141 L HN 0.284 nan 8.230 nan 0.000 0.439 145 E N 1.573 121.719 120.200 -0.091 0.000 2.515 145 E HA -0.091 4.259 4.350 -0.000 0.000 0.201 145 E C 1.007 177.595 176.600 -0.021 0.000 1.071 145 E CA 0.699 57.069 56.400 -0.050 0.000 0.880 145 E CB 0.061 29.732 29.700 -0.048 0.000 0.828 145 E HN 0.277 nan 8.360 nan 0.000 0.540 146 R N 0.529 121.014 120.500 -0.025 0.000 2.362 146 R HA 0.267 4.607 4.340 -0.000 0.000 0.227 146 R C 0.056 176.492 176.300 0.226 0.000 0.905 146 R CA -0.024 56.143 56.100 0.112 0.000 1.067 146 R CB 0.790 31.137 30.300 0.078 0.000 1.078 146 R HN 0.003 nan 8.270 nan 0.000 0.516 147 V N 1.482 121.463 119.914 0.112 0.000 2.448 147 V HA 0.266 4.386 4.120 -0.000 0.000 0.295 147 V C 0.975 177.064 176.094 -0.009 0.000 1.025 147 V CA -0.739 61.628 62.300 0.113 0.000 0.859 147 V CB 2.493 34.405 31.823 0.147 0.000 0.988 147 V HN -0.011 nan 8.190 nan 0.000 0.431 148 K N 2.377 122.698 120.400 -0.133 0.000 1.995 148 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 148 K C 0.667 177.216 176.600 -0.085 0.000 1.041 148 K CA 1.423 57.568 56.287 -0.237 0.000 0.942 148 K CB 0.088 32.169 32.500 -0.697 0.000 0.731 148 K HN 0.817 nan 8.250 nan 0.000 0.439 149 S N -0.979 114.725 115.700 0.005 0.000 2.588 149 S HA 0.695 5.165 4.470 -0.000 0.000 0.269 149 S C -1.668 173.125 174.600 0.321 0.000 1.157 149 S CA -1.041 57.283 58.200 0.206 0.000 0.824 149 S CB 2.135 65.438 63.200 0.172 0.000 1.126 149 S HN 0.206 nan 8.310 nan 0.000 0.464 150 A N 0.424 123.514 122.820 0.450 0.000 2.393 150 A HA 0.930 5.250 4.320 -0.000 0.000 0.306 150 A C -0.316 177.508 177.584 0.401 0.000 1.050 150 A CA -0.493 51.776 52.037 0.385 0.000 0.724 150 A CB 1.405 20.544 19.000 0.232 0.000 1.248 150 A HN 1.944 nan 8.150 nan 0.000 0.424 151 A N 2.668 125.675 122.820 0.311 0.000 2.256 151 A HA 0.677 4.997 4.320 -0.000 0.000 0.317 151 A C -0.508 177.111 177.584 0.057 0.000 1.318 151 A CA -0.266 51.803 52.037 0.052 0.000 0.894 151 A CB -0.140 18.794 19.000 -0.109 0.000 1.165 151 A HN 0.707 nan 8.150 nan 0.000 0.525 152 I N 3.401 123.996 120.570 0.042 0.000 2.339 152 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 152 I C -1.131 175.032 176.117 0.077 0.000 0.994 152 I CA -0.624 60.731 61.300 0.092 0.000 1.191 152 I CB 1.476 39.557 38.000 0.136 0.000 1.343 152 I HN 0.379 nan 8.210 nan 0.000 0.458 153 L N 5.232 126.510 121.223 0.091 0.000 2.325 153 L HA 0.333 4.673 4.340 -0.000 0.000 0.281 153 L C 0.639 177.531 176.870 0.037 0.000 1.004 153 L CA -0.137 54.740 54.840 0.062 0.000 0.823 153 L CB 1.433 43.546 42.059 0.090 0.000 1.236 153 L HN 0.591 nan 8.230 nan 0.000 0.415 154 S N 2.958 118.684 115.700 0.044 0.000 3.447 154 S HA -0.119 4.351 4.470 -0.000 0.000 0.371 154 S C -2.229 172.471 174.600 0.167 0.000 0.951 154 S CA -0.186 58.047 58.200 0.055 0.000 1.269 154 S CB -1.619 61.401 63.200 -0.301 0.000 0.919 154 S HN 0.489 nan 8.310 nan 0.000 0.516 155 P HA 0.320 nan 4.420 nan 0.000 0.271 155 P C -0.082 177.387 177.300 0.282 0.000 1.218 155 P CA -0.180 63.051 63.100 0.218 0.000 0.780 155 P CB 0.539 32.336 31.700 0.161 0.000 0.901 156 A N 2.988 125.907 122.820 0.164 0.000 2.451 156 A HA 0.101 4.421 4.320 -0.000 0.000 0.266 156 A C 0.998 178.511 177.584 -0.119 0.000 1.119 156 A CA 0.032 52.144 52.037 0.124 0.000 0.786 156 A CB -0.922 18.158 19.000 0.135 0.000 1.061 156 A HN 0.708 nan 8.150 nan 0.000 0.503 157 E N 1.017 121.022 120.200 -0.325 0.000 3.428 157 E HA -0.404 3.946 4.350 -0.000 0.000 0.443 157 E C 1.210 177.662 176.600 -0.246 0.000 1.604 157 E CA 2.094 58.268 56.400 -0.377 0.000 1.328 157 E CB -1.296 28.055 29.700 -0.582 0.000 1.408 157 E HN 1.108 nan 8.360 nan 0.000 0.437 158 T N -1.618 112.754 114.554 -0.303 0.000 13.097 158 T HA -0.303 4.046 4.350 -0.000 0.000 0.418 158 T C 1.064 175.476 174.700 -0.480 0.000 1.446 158 T CA 2.531 64.431 62.100 -0.332 0.000 2.371 158 T CB -1.406 67.187 68.868 -0.459 0.000 2.810 158 T HN 0.309 nan 8.240 nan 0.000 0.655 159 F N 1.224 121.108 119.950 -0.110 0.000 2.559 159 F HA 0.558 5.084 4.527 -0.000 0.000 0.286 159 F C 1.049 176.729 175.800 -0.200 0.000 1.108 159 F CA 0.094 58.013 58.000 -0.135 0.000 1.436 159 F CB 0.395 39.301 39.000 -0.156 0.000 1.130 159 F HN 0.208 nan 8.300 nan 0.000 0.584 160 L N 0.761 121.878 121.223 -0.177 0.000 2.393 160 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 160 L C -2.522 174.283 176.870 -0.109 0.000 1.002 160 L CA -2.278 52.478 54.840 -0.139 0.000 0.818 160 L CB 2.474 44.429 42.059 -0.173 0.000 1.369 160 L HN -0.334 nan 8.230 nan 0.000 0.412 161 P HA 0.073 nan 4.420 nan 0.000 0.272 161 P C -0.706 176.708 177.300 0.190 0.000 1.223 161 P CA -0.246 62.868 63.100 0.024 0.000 0.784 161 P CB 0.360 32.119 31.700 0.098 0.000 0.923 162 F N 0.881 120.975 119.950 0.241 0.000 2.608 162 F HA 0.018 4.545 4.527 -0.000 0.000 0.380 162 F C 1.831 177.842 175.800 0.352 0.000 1.083 162 F CA 0.463 58.599 58.000 0.227 0.000 1.266 162 F CB -0.685 38.339 39.000 0.039 0.000 1.076 162 F HN 0.371 nan 8.300 nan 0.000 0.574 163 H N 4.129 123.486 119.070 0.480 0.000 2.897 163 H HA -0.012 4.544 4.556 -0.000 0.000 0.347 163 H C 1.252 176.884 175.328 0.506 0.000 1.068 163 H CA 0.516 56.809 56.048 0.409 0.000 1.426 163 H CB 0.367 30.325 29.762 0.327 0.000 1.410 163 H HN 0.727 nan 8.280 nan 0.000 0.597 164 H N 2.684 121.864 119.070 0.184 0.000 2.518 164 H HA -0.133 4.422 4.556 -0.000 0.000 0.289 164 H C 0.945 176.482 175.328 0.347 0.000 1.051 164 H CA 0.510 56.745 56.048 0.311 0.000 1.280 164 H CB 0.590 30.436 29.762 0.141 0.000 1.380 164 H HN 0.627 nan 8.280 nan 0.000 0.566 165 D N 0.605 121.404 120.400 0.665 0.000 2.149 165 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 165 D C 1.880 178.265 176.300 0.142 0.000 0.990 165 D CA 0.646 54.875 54.000 0.382 0.000 0.839 165 D CB -0.458 40.604 40.800 0.437 0.000 0.948 165 D HN 0.297 nan 8.370 nan 0.000 0.460 166 F N 0.682 120.709 119.950 0.129 0.000 2.095 166 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 166 F C 1.966 177.675 175.800 -0.152 0.000 1.104 166 F CA 1.395 59.354 58.000 -0.068 0.000 1.232 166 F CB -0.718 38.121 39.000 -0.268 0.000 0.987 166 F HN -0.051 nan 8.300 nan 0.000 0.475 167 Y N 0.898 121.028 120.300 -0.283 0.000 2.224 167 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 167 Y C 2.450 178.159 175.900 -0.319 0.000 1.146 167 Y CA 1.738 59.603 58.100 -0.392 0.000 1.182 167 Y CB -0.887 37.459 38.460 -0.190 0.000 0.983 167 Y HN 0.082 nan 8.280 nan 0.000 0.524 168 K N -1.135 119.207 120.400 -0.096 0.000 2.026 168 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 168 K C 1.869 178.260 176.600 -0.349 0.000 1.048 168 K CA 1.818 57.977 56.287 -0.214 0.000 0.929 168 K CB -0.481 31.882 32.500 -0.229 0.000 0.713 168 K HN 0.272 nan 8.250 nan 0.000 0.439 169 Y N 0.558 120.614 120.300 -0.407 0.000 2.200 169 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 169 Y C 2.428 178.296 175.900 -0.054 0.000 1.137 169 Y CA 1.146 59.048 58.100 -0.330 0.000 1.163 169 Y CB -0.345 37.648 38.460 -0.779 0.000 0.988 169 Y HN 0.082 nan 8.280 nan 0.000 0.518 170 A N -0.152 122.632 122.820 -0.060 0.000 1.933 170 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 170 A C 2.173 179.646 177.584 -0.185 0.000 1.175 170 A CA 1.377 53.287 52.037 -0.211 0.000 0.628 170 A CB -1.016 17.633 19.000 -0.586 0.000 0.814 170 A HN 0.494 nan 8.150 nan 0.000 0.444 171 L N -0.907 120.222 121.223 -0.158 0.000 2.201 171 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 171 L C 2.457 179.262 176.870 -0.108 0.000 1.105 171 L CA 0.861 55.626 54.840 -0.126 0.000 0.775 171 L CB -0.288 41.701 42.059 -0.118 0.000 0.913 171 L HN 0.502 nan 8.230 nan 0.000 0.440 172 G N -1.146 107.595 108.800 -0.099 0.000 2.985 172 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.209 172 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.209 172 G C 1.519 176.401 174.900 -0.030 0.000 1.165 172 G CA -0.253 44.806 45.100 -0.068 0.000 0.776 172 G HN 0.173 nan 8.290 nan 0.000 0.541 173 L N 1.166 122.352 121.223 -0.062 0.000 2.043 173 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 173 L C 2.403 179.222 176.870 -0.086 0.000 1.075 173 L CA 1.635 56.418 54.840 -0.094 0.000 0.752 173 L CB -0.461 41.447 42.059 -0.252 0.000 0.891 173 L HN 0.347 nan 8.230 nan 0.000 0.432 174 T N -2.094 112.405 114.554 -0.093 0.000 3.591 174 T HA 0.614 4.964 4.350 -0.000 0.000 0.232 174 T C -0.128 174.542 174.700 -0.050 0.000 1.116 174 T CA -0.115 61.939 62.100 -0.077 0.000 1.063 174 T CB -0.053 68.765 68.868 -0.083 0.000 1.227 174 T HN 0.264 nan 8.240 nan 0.000 0.685 175 A N 0.663 123.464 122.820 -0.032 0.000 2.594 175 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 175 A C -0.042 177.541 177.584 -0.003 0.000 1.105 175 A CA -1.009 51.016 52.037 -0.020 0.000 0.694 175 A CB 1.022 20.008 19.000 -0.023 0.000 1.291 175 A HN 0.373 nan 8.150 nan 0.000 0.410 176 S N 1.532 117.233 115.700 0.001 0.000 2.544 176 S HA 0.237 4.707 4.470 -0.000 0.000 0.290 176 S C 0.840 175.456 174.600 0.026 0.000 1.276 176 S CA 1.027 59.235 58.200 0.012 0.000 1.075 176 S CB -0.097 63.108 63.200 0.010 0.000 0.849 176 S HN 1.337 nan 8.310 nan 0.000 0.494 177 N N 1.068 119.794 118.700 0.042 0.000 2.850 177 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 177 N C 0.887 176.453 175.510 0.094 0.000 1.060 177 N CA 1.220 54.309 53.050 0.066 0.000 0.825 177 N CB -1.317 37.203 38.487 0.057 0.000 1.132 177 N HN 0.710 nan 8.380 nan 0.000 0.564 178 G N -0.836 108.013 108.800 0.082 0.000 2.408 178 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 178 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 178 G C 1.421 176.442 174.900 0.201 0.000 1.156 178 G CA 0.964 46.129 45.100 0.108 0.000 0.793 178 G HN 0.261 nan 8.290 nan 0.000 0.535 179 V N 1.381 121.404 119.914 0.182 0.000 2.358 179 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 179 V C 3.290 179.613 176.094 0.382 0.000 1.047 179 V CA 2.622 65.112 62.300 0.317 0.000 1.035 179 V CB -0.798 31.162 31.823 0.228 0.000 0.658 179 V HN 0.607 nan 8.190 nan 0.000 0.452 180 E N -0.117 120.237 120.200 0.256 0.000 2.058 180 E HA -0.310 4.039 4.350 -0.000 0.000 0.194 180 E C 2.162 178.907 176.600 0.241 0.000 0.997 180 E CA 2.275 58.806 56.400 0.219 0.000 0.801 180 E CB -1.449 28.340 29.700 0.149 0.000 0.746 180 E HN 0.666 nan 8.360 nan 0.000 0.450 181 T N -0.134 114.569 114.554 0.248 0.000 2.684 181 T HA -0.098 4.251 4.350 -0.000 0.000 0.267 181 T C 1.752 176.686 174.700 0.390 0.000 1.036 181 T CA 1.422 63.693 62.100 0.285 0.000 1.148 181 T CB -0.493 68.524 68.868 0.250 0.000 0.863 181 T HN 0.476 nan 8.240 nan 0.000 0.436 182 F N 1.572 121.702 119.950 0.301 0.000 2.069 182 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 182 F C 2.000 177.993 175.800 0.321 0.000 1.113 182 F CA 1.256 59.465 58.000 0.349 0.000 1.214 182 F CB -0.434 38.775 39.000 0.348 0.000 0.978 182 F HN 0.039 nan 8.300 nan 0.000 0.474 183 L N 0.076 121.545 121.223 0.409 0.000 2.046 183 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 183 L C 2.206 179.115 176.870 0.066 0.000 1.077 183 L CA 1.204 56.169 54.840 0.209 0.000 0.747 183 L CB -0.897 41.320 42.059 0.264 0.000 0.896 183 L HN 0.174 nan 8.230 nan 0.000 0.432 184 N N -0.708 118.060 118.700 0.112 0.000 2.166 184 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 184 N C 0.582 176.093 175.510 0.002 0.000 1.019 184 N CA 0.671 53.758 53.050 0.060 0.000 0.856 184 N CB -0.280 38.268 38.487 0.102 0.000 0.993 184 N HN 0.311 nan 8.380 nan 0.000 0.426 189 D N -0.373 119.975 120.400 -0.087 0.000 3.012 189 D HA -0.181 4.459 4.640 -0.000 0.000 0.222 189 D C -0.649 175.626 176.300 -0.041 0.000 1.167 189 D CA 1.014 54.988 54.000 -0.043 0.000 0.854 189 D CB -0.591 40.188 40.800 -0.036 0.000 1.107 189 D HN 0.446 nan 8.370 nan 0.000 0.421 190 Q N 0.334 120.104 119.800 -0.050 0.000 2.222 190 Q HA 0.335 4.675 4.340 -0.000 0.000 0.252 190 Q C 0.367 176.355 176.000 -0.019 0.000 0.926 190 Q CA -0.505 55.275 55.803 -0.039 0.000 0.899 190 Q CB 0.898 29.607 28.738 -0.048 0.000 1.250 190 Q HN 0.033 nan 8.270 nan 0.000 0.441 191 N N 1.263 119.954 118.700 -0.014 0.000 2.663 191 N HA 0.149 4.888 4.740 -0.000 0.000 0.250 191 N C -0.156 175.351 175.510 -0.006 0.000 1.129 191 N CA 0.085 53.132 53.050 -0.005 0.000 0.995 191 N CB 0.228 38.710 38.487 -0.009 0.000 1.324 191 N HN 0.285 nan 8.380 nan 0.000 0.512 192 V N 2.084 121.999 119.914 0.003 0.000 3.090 192 V HA 0.210 4.330 4.120 -0.000 0.000 0.237 192 V C 0.915 177.023 176.094 0.023 0.000 1.209 192 V CA 0.211 62.510 62.300 -0.002 0.000 1.209 192 V CB -0.148 31.664 31.823 -0.019 0.000 0.971 192 V HN 0.417 nan 8.190 nan 0.000 0.477 193 L N 1.426 122.680 121.223 0.052 0.000 2.380 193 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 193 L C 0.443 177.412 176.870 0.165 0.000 1.138 193 L CA -0.215 54.693 54.840 0.114 0.000 0.832 193 L CB 0.257 42.408 42.059 0.154 0.000 1.124 193 L HN 0.328 nan 8.230 nan 0.000 0.454 194 H N 5.124 124.276 119.070 0.137 0.000 2.764 194 H HA 0.074 4.630 4.556 -0.000 0.000 0.341 194 H C -1.863 173.519 175.328 0.090 0.000 1.072 194 H CA -1.616 54.478 56.048 0.077 0.000 1.444 194 H CB 1.673 31.421 29.762 -0.024 0.000 1.458 194 H HN 0.348 nan 8.280 nan 0.000 0.572 195 P HA -0.169 nan 4.420 nan 0.000 0.217 195 P C 1.712 179.147 177.300 0.224 0.000 1.151 195 P CA 1.314 64.490 63.100 0.127 0.000 0.849 195 P CB 0.219 31.915 31.700 -0.006 0.000 0.787 196 I N -2.483 118.329 120.570 0.404 0.000 2.252 196 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 196 I C 2.208 178.380 176.117 0.091 0.000 1.102 196 I CA 1.272 62.667 61.300 0.157 0.000 1.385 196 I CB -0.477 37.519 38.000 -0.007 0.000 1.064 196 I HN -0.106 nan 8.210 nan 0.000 0.414 197 F N 1.249 121.187 119.950 -0.020 0.000 2.146 197 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 197 F C 2.321 178.120 175.800 -0.002 0.000 1.096 197 F CA 1.378 59.344 58.000 -0.055 0.000 1.275 197 F CB -0.341 38.639 39.000 -0.034 0.000 1.008 197 F HN -0.247 nan 8.300 nan 0.000 0.480 198 V N 0.941 120.910 119.914 0.091 0.000 2.332 198 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 198 V C 2.360 178.479 176.094 0.040 0.000 1.055 198 V CA 2.317 64.655 62.300 0.063 0.000 1.038 198 V CB -0.790 31.117 31.823 0.141 0.000 0.651 198 V HN 0.302 nan 8.190 nan 0.000 0.450 199 K N -0.324 120.092 120.400 0.027 0.000 2.063 199 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 199 K C 2.306 178.895 176.600 -0.017 0.000 1.048 199 K CA 1.806 58.103 56.287 0.016 0.000 0.928 199 K CB -0.218 32.291 32.500 0.016 0.000 0.713 199 K HN 0.549 nan 8.250 nan 0.000 0.442 200 Q N 0.360 120.103 119.800 -0.095 0.000 2.046 200 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 200 Q C 2.052 178.053 176.000 0.002 0.000 0.975 200 Q CA 1.439 57.174 55.803 -0.113 0.000 0.836 200 Q CB -0.163 28.412 28.738 -0.272 0.000 0.896 200 Q HN 0.268 nan 8.270 nan 0.000 0.428 201 F N 1.835 121.594 119.950 -0.319 0.000 2.091 201 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 201 F C 2.210 178.004 175.800 -0.010 0.000 1.103 201 F CA 2.097 59.975 58.000 -0.202 0.000 1.228 201 F CB -0.316 38.479 39.000 -0.341 0.000 0.984 201 F HN 0.034 nan 8.300 nan 0.000 0.477 202 K N 0.987 121.325 120.400 -0.105 0.000 2.057 202 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 202 K C 2.070 178.624 176.600 -0.077 0.000 1.049 202 K CA 1.651 57.851 56.287 -0.144 0.000 0.931 202 K CB -0.994 31.503 32.500 -0.004 0.000 0.714 202 K HN 0.294 nan 8.250 nan 0.000 0.440 203 A N -0.069 122.777 122.820 0.043 0.000 1.969 203 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 203 A C 2.398 180.123 177.584 0.234 0.000 1.169 203 A CA 1.741 53.869 52.037 0.153 0.000 0.635 203 A CB -1.224 17.895 19.000 0.200 0.000 0.810 203 A HN 0.480 nan 8.150 nan 0.000 0.445 204 G N -0.334 108.593 108.800 0.211 0.000 2.421 204 G HA2 0.057 4.017 3.960 -0.000 0.000 0.216 204 G HA3 0.057 4.017 3.960 -0.000 0.000 0.216 204 G C 0.966 175.782 174.900 -0.141 0.000 1.171 204 G CA 1.015 46.048 45.100 -0.112 0.000 0.775 204 G HN 0.327 nan 8.290 nan 0.000 0.543 208 Q N 1.558 121.345 119.800 -0.021 0.000 2.149 208 Q HA 0.075 4.415 4.340 -0.000 0.000 0.221 208 Q C 0.808 176.723 176.000 -0.142 0.000 0.807 208 Q CA 0.427 56.135 55.803 -0.159 0.000 1.000 208 Q CB 1.029 29.720 28.738 -0.078 0.000 1.157 208 Q HN 0.355 nan 8.270 nan 0.000 0.487 209 D N -0.862 119.501 120.400 -0.063 0.000 2.440 209 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 209 D C 0.951 177.245 176.300 -0.011 0.000 1.150 209 D CA -0.087 53.913 54.000 -0.001 0.000 0.832 209 D CB 0.058 40.910 40.800 0.087 0.000 0.992 209 D HN 0.108 nan 8.370 nan 0.000 0.502 210 G N 0.190 108.848 108.800 -0.235 0.000 2.529 210 G HA2 0.218 4.178 3.960 -0.000 0.000 0.234 210 G HA3 0.218 4.178 3.960 -0.000 0.000 0.234 210 G C 0.175 174.986 174.900 -0.148 0.000 1.527 210 G CA -0.522 44.455 45.100 -0.205 0.000 1.062 210 G HN 0.186 nan 8.290 nan 0.000 0.558 211 S N -0.278 115.332 115.700 -0.151 0.000 2.579 211 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 211 S C 0.618 175.160 174.600 -0.096 0.000 1.345 211 S CA -0.303 57.851 58.200 -0.076 0.000 1.031 211 S CB 0.600 63.781 63.200 -0.031 0.000 0.892 211 S HN 0.416 nan 8.310 nan 0.000 0.529 212 R N 1.783 122.253 120.500 -0.051 0.000 2.641 212 R HA 0.182 4.522 4.340 -0.000 0.000 0.269 212 R C -0.085 176.194 176.300 -0.034 0.000 1.074 212 R CA -0.433 55.640 56.100 -0.044 0.000 1.133 212 R CB 0.222 30.508 30.300 -0.023 0.000 1.029 212 R HN 0.525 nan 8.270 nan 0.000 0.488 213 N N 2.644 121.327 118.700 -0.029 0.000 2.530 213 N HA 0.227 4.966 4.740 -0.000 0.000 0.277 213 N C -2.184 173.332 175.510 0.011 0.000 1.168 213 N CA -1.274 51.775 53.050 -0.002 0.000 0.979 213 N CB 0.441 38.930 38.487 0.002 0.000 1.141 213 N HN 0.372 nan 8.380 nan 0.000 0.459 214 P HA 0.154 nan 4.420 nan 0.000 0.272 214 P C -0.416 176.897 177.300 0.022 0.000 1.223 214 P CA -0.307 62.803 63.100 0.018 0.000 0.784 214 P CB 0.535 32.246 31.700 0.017 0.000 0.923 215 N N 1.994 120.698 118.700 0.007 0.000 2.454 215 N HA 0.106 4.846 4.740 -0.000 0.000 0.254 215 N C -2.092 173.430 175.510 0.019 0.000 1.228 215 N CA -0.906 52.148 53.050 0.008 0.000 0.900 215 N CB -1.241 37.245 38.487 -0.003 0.000 1.089 215 N HN 0.312 nan 8.380 nan 0.000 0.449 216 P HA -0.041 nan 4.420 nan 0.000 0.263 216 P C -0.352 176.962 177.300 0.022 0.000 1.168 216 P CA 0.649 63.773 63.100 0.040 0.000 0.759 216 P CB 0.337 32.055 31.700 0.031 0.000 0.782 217 N N 1.184 119.899 118.700 0.025 0.000 2.455 217 N HA 0.327 5.067 4.740 -0.000 0.000 0.285 217 N C 0.385 175.890 175.510 -0.009 0.000 1.080 217 N CA -0.414 52.632 53.050 -0.007 0.000 0.932 217 N CB 1.560 40.026 38.487 -0.034 0.000 1.610 217 N HN 0.177 nan 8.380 nan 0.000 0.493 218 A N 2.169 124.981 122.820 -0.013 0.000 2.019 218 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 218 A C 0.800 178.340 177.584 -0.072 0.000 1.164 218 A CA 1.388 53.424 52.037 -0.003 0.000 0.644 218 A CB -0.069 18.934 19.000 0.005 0.000 0.805 218 A HN 0.682 nan 8.150 nan 0.000 0.449 219 D N -0.615 119.711 120.400 -0.125 0.000 2.328 219 D HA 0.233 4.873 4.640 -0.000 0.000 0.221 219 D C 1.032 177.147 176.300 -0.309 0.000 1.072 219 D CA 0.852 54.717 54.000 -0.226 0.000 0.850 219 D CB 0.180 40.878 40.800 -0.170 0.000 0.922 219 D HN 0.422 nan 8.370 nan 0.000 0.516 220 G N -0.561 108.088 108.800 -0.251 0.000 3.175 220 G HA2 0.501 4.461 3.960 -0.000 0.000 0.153 220 G HA3 0.501 4.461 3.960 -0.000 0.000 0.153 220 G C -0.812 173.903 174.900 -0.308 0.000 1.216 220 G CA -0.425 44.489 45.100 -0.311 0.000 0.943 220 G HN -0.063 nan 8.290 nan 0.000 0.611 221 F N 1.246 121.224 119.950 0.046 0.000 2.556 221 F HA 0.557 5.084 4.527 -0.000 0.000 0.327 221 F C -1.560 174.299 175.800 0.097 0.000 1.059 221 F CA -2.306 55.708 58.000 0.024 0.000 0.953 221 F CB 1.314 40.277 39.000 -0.060 0.000 1.227 221 F HN 0.174 nan 8.300 nan 0.000 0.478 222 P HA 0.210 nan 4.420 nan 0.000 0.274 222 P C -1.762 175.679 177.300 0.237 0.000 1.237 222 P CA -0.064 63.186 63.100 0.249 0.000 0.793 222 P CB 1.269 33.058 31.700 0.148 0.000 0.977 223 Y N -0.085 120.177 120.300 -0.063 0.000 2.513 223 Y HA 0.386 4.936 4.550 -0.000 0.000 0.340 223 Y C -1.459 174.216 175.900 -0.375 0.000 1.055 223 Y CA -1.077 56.898 58.100 -0.207 0.000 1.020 223 Y CB 1.781 40.090 38.460 -0.252 0.000 1.301 223 Y HN 0.125 nan 8.280 nan 0.000 0.453 224 V N 6.813 126.144 119.914 -0.972 0.000 2.370 224 V HA 0.321 4.441 4.120 -0.000 0.000 0.283 224 V C -0.473 174.862 176.094 -1.265 0.000 1.023 224 V CA -0.684 61.111 62.300 -0.842 0.000 0.857 224 V CB 0.427 31.987 31.823 -0.439 0.000 0.985 224 V HN 0.592 nan 8.190 nan 0.000 0.443 225 F N 3.021 122.560 119.950 -0.685 0.000 2.471 225 F HA 0.334 4.861 4.527 -0.000 0.000 0.353 225 F C 1.471 177.098 175.800 -0.289 0.000 1.113 225 F CA -0.020 57.728 58.000 -0.420 0.000 1.262 225 F CB 0.713 39.616 39.000 -0.162 0.000 1.146 225 F HN 0.615 nan 8.300 nan 0.000 0.578 226 T N -1.489 113.063 114.554 -0.003 0.000 2.788 226 T HA 0.104 4.454 4.350 -0.000 0.000 0.287 226 T C 0.824 175.432 174.700 -0.153 0.000 1.007 226 T CA -0.814 61.238 62.100 -0.081 0.000 1.005 226 T CB 0.797 69.644 68.868 -0.034 0.000 1.012 226 T HN 0.497 nan 8.240 nan 0.000 0.530 227 D N 0.206 120.394 120.400 -0.353 0.000 2.123 227 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 227 D C 1.859 177.920 176.300 -0.398 0.000 0.992 227 D CA 1.416 54.947 54.000 -0.783 0.000 0.833 227 D CB -0.265 39.895 40.800 -1.067 0.000 0.954 227 D HN 0.793 nan 8.370 nan 0.000 0.455 228 E N 0.911 120.997 120.200 -0.191 0.000 2.152 228 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 228 E C 1.732 178.324 176.600 -0.013 0.000 0.983 228 E CA 0.862 57.221 56.400 -0.068 0.000 0.818 228 E CB 0.014 29.694 29.700 -0.033 0.000 0.758 228 E HN 0.324 nan 8.360 nan 0.000 0.467 229 E N -0.027 120.183 120.200 0.017 0.000 2.047 229 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 229 E C 2.155 178.766 176.600 0.018 0.000 0.987 229 E CA 1.134 57.577 56.400 0.073 0.000 0.799 229 E CB -0.150 29.690 29.700 0.234 0.000 0.752 229 E HN 0.294 nan 8.360 nan 0.000 0.449 230 L N 0.604 121.837 121.223 0.018 0.000 2.079 230 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 230 L C 2.535 179.458 176.870 0.089 0.000 1.081 230 L CA 1.151 56.024 54.840 0.055 0.000 0.752 230 L CB -0.414 41.741 42.059 0.161 0.000 0.896 230 L HN 0.070 nan 8.230 nan 0.000 0.433 231 R N -0.075 120.478 120.500 0.089 0.000 2.193 231 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 231 R C 2.287 178.622 176.300 0.057 0.000 1.110 231 R CA 1.478 57.642 56.100 0.106 0.000 0.988 231 R CB -0.287 30.074 30.300 0.103 0.000 0.871 231 R HN 0.441 nan 8.270 nan 0.000 0.458 232 S N -0.044 115.674 115.700 0.031 0.000 2.593 232 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 232 S C 0.708 175.309 174.600 0.003 0.000 0.966 232 S CA -0.219 57.990 58.200 0.015 0.000 0.914 232 S CB 0.291 63.496 63.200 0.009 0.000 0.776 232 S HN 0.231 nan 8.310 nan 0.000 0.523 233 A N 1.569 124.392 122.820 0.005 0.000 2.488 233 A HA 0.498 4.818 4.320 -0.000 0.000 0.249 233 A C 1.013 178.605 177.584 0.013 0.000 1.083 233 A CA -0.525 51.510 52.037 -0.003 0.000 0.768 233 A CB 0.185 19.191 19.000 0.008 0.000 1.017 233 A HN 0.600 nan 8.150 nan 0.000 0.496 234 R N 1.325 121.828 120.500 0.006 0.000 2.446 234 R HA 0.179 4.518 4.340 -0.000 0.000 0.254 234 R C 0.115 176.428 176.300 0.021 0.000 0.918 234 R CA 0.476 56.582 56.100 0.011 0.000 1.069 234 R CB 0.659 30.956 30.300 -0.004 0.000 1.194 234 R HN 0.686 nan 8.270 nan 0.000 0.534 235 V N -0.425 119.509 119.914 0.035 0.000 2.581 235 V HA 0.602 4.722 4.120 -0.000 0.000 0.303 235 V C -2.744 173.411 176.094 0.102 0.000 1.041 235 V CA -2.967 59.367 62.300 0.056 0.000 0.907 235 V CB 1.893 33.748 31.823 0.054 0.000 0.994 235 V HN -0.132 nan 8.190 nan 0.000 0.442 236 P HA 0.399 nan 4.420 nan 0.000 0.265 236 P C -0.756 176.762 177.300 0.363 0.000 1.193 236 P CA 0.407 63.641 63.100 0.222 0.000 0.765 236 P CB 0.271 32.081 31.700 0.183 0.000 0.823 237 I N 2.673 123.442 120.570 0.331 0.000 2.545 237 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 237 I C -0.624 175.452 176.117 -0.068 0.000 1.040 237 I CA -1.085 60.342 61.300 0.212 0.000 1.068 237 I CB 2.057 40.129 38.000 0.119 0.000 1.251 237 I HN 0.139 nan 8.210 nan 0.000 0.424 238 L N 7.189 128.145 121.223 -0.445 0.000 2.305 238 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 238 L C -1.379 175.301 176.870 -0.316 0.000 1.013 238 L CA -0.437 53.955 54.840 -0.747 0.000 0.819 238 L CB 1.416 42.604 42.059 -1.452 0.000 1.227 238 L HN 0.491 nan 8.230 nan 0.000 0.417 239 L N 6.451 127.546 121.223 -0.214 0.000 2.280 239 L HA 0.580 4.920 4.340 -0.000 0.000 0.287 239 L C -1.364 175.443 176.870 -0.105 0.000 1.023 239 L CA -0.100 54.678 54.840 -0.104 0.000 0.819 239 L CB 1.022 43.016 42.059 -0.109 0.000 1.212 239 L HN 0.576 nan 8.230 nan 0.000 0.420 240 L N 6.544 127.730 121.223 -0.060 0.000 2.313 240 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 240 L C -0.770 176.094 176.870 -0.010 0.000 1.013 240 L CA -0.528 54.289 54.840 -0.038 0.000 0.816 240 L CB 1.599 43.644 42.059 -0.023 0.000 1.236 240 L HN 0.542 nan 8.230 nan 0.000 0.419 241 L N 1.676 122.882 121.223 -0.028 0.000 2.333 241 L HA 0.762 5.102 4.340 -0.000 0.000 0.263 241 L C 0.353 177.178 176.870 -0.076 0.000 1.014 241 L CA -0.627 54.198 54.840 -0.025 0.000 0.820 241 L CB 2.188 44.232 42.059 -0.025 0.000 1.352 241 L HN 0.605 nan 8.230 nan 0.000 0.421 242 G N -0.556 108.189 108.800 -0.092 0.000 2.389 242 G HA2 0.347 4.307 3.960 -0.000 0.000 0.317 242 G HA3 0.347 4.307 3.960 -0.000 0.000 0.317 242 G C 0.577 175.353 174.900 -0.207 0.000 1.137 242 G CA -0.250 44.767 45.100 -0.139 0.000 0.870 242 G HN 0.872 nan 8.290 nan 0.000 0.496 243 E N 0.288 120.311 120.200 -0.295 0.000 2.153 243 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 243 E C 0.494 176.896 176.600 -0.330 0.000 0.988 243 E CA 1.054 57.240 56.400 -0.358 0.000 0.811 243 E CB -0.114 29.343 29.700 -0.405 0.000 0.746 243 E HN 0.520 nan 8.360 nan 0.000 0.466 244 H N 0.629 119.631 119.070 -0.114 0.000 2.537 244 H HA 0.210 4.766 4.556 -0.000 0.000 0.295 244 H C -0.227 174.979 175.328 -0.204 0.000 1.054 244 H CA -0.056 55.907 56.048 -0.142 0.000 1.156 244 H CB -0.318 29.357 29.762 -0.145 0.000 1.468 244 H HN 0.221 nan 8.280 nan 0.000 0.551 245 E N 1.732 121.864 120.200 -0.114 0.000 2.502 245 E HA -0.018 4.331 4.350 -0.000 0.000 0.261 245 E C 1.179 177.620 176.600 -0.264 0.000 0.974 245 E CA 0.055 56.342 56.400 -0.188 0.000 0.936 245 E CB 0.841 30.455 29.700 -0.144 0.000 0.926 245 E HN 0.171 nan 8.360 nan 0.000 0.459 246 V N 2.758 122.401 119.914 -0.452 0.000 3.635 246 V HA 0.102 4.222 4.120 -0.000 0.000 0.266 246 V C 1.657 177.571 176.094 -0.301 0.000 1.316 246 V CA 0.822 62.824 62.300 -0.497 0.000 1.060 246 V CB -0.768 30.361 31.823 -1.156 0.000 0.820 246 V HN 0.743 nan 8.190 nan 0.000 0.447 247 I N -1.128 119.179 120.570 -0.438 0.000 3.059 247 I HA 0.313 4.483 4.170 -0.000 0.000 0.270 247 I C 0.847 176.939 176.117 -0.042 0.000 1.238 247 I CA 0.482 61.627 61.300 -0.259 0.000 1.478 247 I CB -0.230 37.450 38.000 -0.534 0.000 1.097 247 I HN 0.499 nan 8.210 nan 0.000 0.455 248 Y N -1.796 118.581 120.300 0.129 0.000 2.779 248 Y HA 0.449 4.999 4.550 -0.000 0.000 0.340 248 Y C -1.262 174.693 175.900 0.092 0.000 1.252 248 Y CA -2.389 55.810 58.100 0.165 0.000 1.072 248 Y CB -0.167 38.389 38.460 0.159 0.000 1.343 248 Y HN -0.102 nan 8.280 nan 0.000 0.450 249 D N 3.388 124.023 120.400 0.390 0.000 2.343 249 D HA 0.195 4.835 4.640 -0.000 0.000 0.255 249 D C -1.722 174.735 176.300 0.261 0.000 1.187 249 D CA -1.691 52.457 54.000 0.246 0.000 0.875 249 D CB 1.778 42.691 40.800 0.187 0.000 1.136 249 D HN 0.394 nan 8.370 nan 0.000 0.469 250 P HA -0.152 nan 4.420 nan 0.000 0.217 250 P C 1.162 178.416 177.300 -0.077 0.000 1.151 250 P CA 1.041 64.162 63.100 0.035 0.000 0.828 250 P CB 0.334 31.931 31.700 -0.171 0.000 0.788 251 H N -0.280 118.818 119.070 0.047 0.000 2.357 251 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 251 H C 2.347 177.690 175.328 0.026 0.000 1.082 251 H CA 1.553 57.610 56.048 0.016 0.000 1.342 251 H CB -0.840 28.922 29.762 0.000 0.000 1.389 251 H HN 0.163 nan 8.280 nan 0.000 0.511 252 S N 0.409 116.199 115.700 0.151 0.000 2.370 252 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 252 S C 2.421 177.063 174.600 0.069 0.000 1.033 252 S CA 1.218 59.480 58.200 0.102 0.000 1.011 252 S CB -0.268 62.988 63.200 0.094 0.000 0.852 252 S HN 0.503 nan 8.310 nan 0.000 0.457 253 A N 1.262 124.079 122.820 -0.006 0.000 1.902 253 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 253 A C 2.248 179.689 177.584 -0.238 0.000 1.181 253 A CA 1.580 53.535 52.037 -0.138 0.000 0.623 253 A CB -0.914 17.942 19.000 -0.241 0.000 0.818 253 A HN 0.604 nan 8.150 nan 0.000 0.443 254 L N -1.172 119.957 121.223 -0.156 0.000 2.046 254 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 254 L C 2.667 179.451 176.870 -0.143 0.000 1.077 254 L CA 2.206 56.934 54.840 -0.188 0.000 0.747 254 L CB -0.432 41.576 42.059 -0.085 0.000 0.896 254 L HN 0.682 nan 8.230 nan 0.000 0.432 255 H N 0.119 119.120 119.070 -0.114 0.000 2.321 255 H HA -0.240 4.316 4.556 -0.000 0.000 0.300 255 H C 2.365 177.623 175.328 -0.118 0.000 1.087 255 H CA 2.140 58.131 56.048 -0.095 0.000 1.319 255 H CB 0.099 29.835 29.762 -0.044 0.000 1.379 255 H HN 0.325 nan 8.280 nan 0.000 0.501 256 R N 0.279 120.755 120.500 -0.041 0.000 2.075 256 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 256 R C 2.580 178.845 176.300 -0.059 0.000 1.126 256 R CA 1.263 57.367 56.100 0.006 0.000 0.963 256 R CB -0.269 30.140 30.300 0.181 0.000 0.858 256 R HN 0.340 nan 8.270 nan 0.000 0.435 257 A N 0.452 123.081 122.820 -0.318 0.000 1.883 257 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 257 A C 2.170 179.615 177.584 -0.231 0.000 1.186 257 A CA 2.120 53.890 52.037 -0.445 0.000 0.624 257 A CB -0.877 17.501 19.000 -1.036 0.000 0.822 257 A HN 0.597 nan 8.150 nan 0.000 0.444 258 S N -0.591 114.942 115.700 -0.279 0.000 2.402 258 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 258 S C 1.965 176.373 174.600 -0.320 0.000 1.021 258 S CA 1.628 59.681 58.200 -0.245 0.000 0.974 258 S CB -0.626 62.439 63.200 -0.224 0.000 0.800 258 S HN 0.423 nan 8.310 nan 0.000 0.484 259 S N 0.760 116.155 115.700 -0.507 0.000 2.402 259 S HA 0.137 4.606 4.470 -0.000 0.000 0.229 259 S C 0.998 175.066 174.600 -0.887 0.000 1.021 259 S CA 1.387 59.093 58.200 -0.824 0.000 0.974 259 S CB -0.347 62.109 63.200 -1.240 0.000 0.800 259 S HN 0.696 nan 8.310 nan 0.000 0.484 260 F N -0.392 119.515 119.950 -0.073 0.000 2.699 260 F HA 0.340 4.867 4.527 -0.000 0.000 0.295 260 F C 0.454 176.250 175.800 -0.007 0.000 1.052 260 F CA -0.485 57.501 58.000 -0.023 0.000 1.239 260 F CB -0.117 38.889 39.000 0.011 0.000 1.018 260 F HN -0.204 nan 8.300 nan 0.000 0.627 261 V N 5.004 125.007 119.914 0.148 0.000 2.415 261 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 261 V C -1.997 174.125 176.094 0.047 0.000 1.042 261 V CA -1.523 60.838 62.300 0.103 0.000 1.000 261 V CB -0.059 31.822 31.823 0.098 0.000 1.015 261 V HN -0.110 nan 8.190 nan 0.000 0.478 262 P HA 0.161 nan 4.420 nan 0.000 0.271 262 P C -0.089 177.228 177.300 0.029 0.000 1.220 262 P CA 0.123 63.241 63.100 0.029 0.000 0.768 262 P CB 0.434 32.155 31.700 0.034 0.000 0.848 263 D N 0.010 120.419 120.400 0.015 0.000 2.870 263 D HA -0.193 4.447 4.640 -0.000 0.000 0.228 263 D C 0.443 176.767 176.300 0.041 0.000 1.147 263 D CA 0.681 54.697 54.000 0.026 0.000 0.757 263 D CB -1.452 39.372 40.800 0.039 0.000 1.091 263 D HN 0.465 nan 8.370 nan 0.000 0.429 264 I N 0.587 121.166 120.570 0.016 0.000 2.754 264 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 264 I C 0.732 176.840 176.117 -0.015 0.000 1.166 264 I CA 0.341 61.644 61.300 0.005 0.000 1.417 264 I CB 0.530 38.508 38.000 -0.036 0.000 1.382 264 I HN -0.105 nan 8.210 nan 0.000 0.588 265 E N 6.269 126.445 120.200 -0.041 0.000 2.175 265 E HA 0.666 5.016 4.350 -0.000 0.000 0.278 265 E C -1.050 175.460 176.600 -0.150 0.000 0.969 265 E CA -0.761 55.589 56.400 -0.083 0.000 0.796 265 E CB 1.804 31.445 29.700 -0.099 0.000 1.104 265 E HN 0.657 nan 8.360 nan 0.000 0.395 266 A N 3.268 126.018 122.820 -0.116 0.000 2.589 266 A HA 0.537 4.857 4.320 -0.000 0.000 0.296 266 A C -1.381 176.153 177.584 -0.083 0.000 1.062 266 A CA -0.839 51.125 52.037 -0.122 0.000 0.686 266 A CB 1.643 20.559 19.000 -0.140 0.000 1.282 266 A HN 0.726 nan 8.150 nan 0.000 0.404 267 E N 0.364 120.519 120.200 -0.075 0.000 2.375 267 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 267 E C -1.846 174.721 176.600 -0.056 0.000 0.972 267 E CA -0.915 55.459 56.400 -0.043 0.000 0.782 267 E CB 1.745 31.441 29.700 -0.007 0.000 1.229 267 E HN 0.423 nan 8.360 nan 0.000 0.439 268 V N 3.348 123.222 119.914 -0.067 0.000 2.364 268 V HA 0.313 4.433 4.120 -0.000 0.000 0.272 268 V C 0.127 176.156 176.094 -0.108 0.000 1.036 268 V CA -0.508 61.714 62.300 -0.130 0.000 0.880 268 V CB 0.723 32.391 31.823 -0.257 0.000 0.991 268 V HN 0.585 nan 8.190 nan 0.000 0.460 269 I N 4.774 125.273 120.570 -0.118 0.000 2.325 269 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 269 I C 0.875 176.874 176.117 -0.197 0.000 1.019 269 I CA -0.263 60.950 61.300 -0.145 0.000 1.302 269 I CB 0.972 38.921 38.000 -0.085 0.000 1.401 269 I HN 0.713 nan 8.210 nan 0.000 0.485 270 K N 4.984 125.254 120.400 -0.217 0.000 2.382 270 K HA 0.106 4.426 4.320 -0.000 0.000 0.275 270 K C 0.770 177.253 176.600 -0.195 0.000 1.009 270 K CA -0.178 55.983 56.287 -0.211 0.000 0.970 270 K CB -0.142 32.257 32.500 -0.169 0.000 0.934 270 K HN 0.837 nan 8.250 nan 0.000 0.479 271 N N -2.045 116.546 118.700 -0.181 0.000 2.776 271 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 271 N C -0.298 175.195 175.510 -0.028 0.000 1.112 271 N CA 1.086 54.109 53.050 -0.045 0.000 0.733 271 N CB -1.632 36.831 38.487 -0.040 0.000 1.097 271 N HN 1.328 nan 8.380 nan 0.000 0.558 272 A N -1.206 121.564 122.820 -0.083 0.000 2.539 272 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 272 A C 0.554 178.098 177.584 -0.066 0.000 1.073 272 A CA 0.174 52.177 52.037 -0.056 0.000 0.700 272 A CB 1.775 20.731 19.000 -0.074 0.000 1.296 272 A HN 0.217 nan 8.150 nan 0.000 0.405 273 G N -0.899 107.873 108.800 -0.047 0.000 3.356 273 G HA2 0.384 4.344 3.960 -0.000 0.000 0.178 273 G HA3 0.384 4.344 3.960 -0.000 0.000 0.178 273 G C 0.748 175.599 174.900 -0.082 0.000 1.175 273 G CA 0.711 45.771 45.100 -0.066 0.000 0.840 273 G HN 0.934 nan 8.290 nan 0.000 0.658 274 H N -0.702 118.237 119.070 -0.219 0.000 2.299 274 H HA 0.025 4.581 4.556 -0.000 0.000 0.302 274 H C 1.500 176.738 175.328 -0.151 0.000 1.078 274 H CA 1.642 57.557 56.048 -0.222 0.000 1.323 274 H CB -0.213 29.352 29.762 -0.327 0.000 1.381 274 H HN 0.025 nan 8.280 nan 0.000 0.498 275 V N 3.815 123.633 119.914 -0.160 0.000 2.346 275 V HA 0.012 4.132 4.120 -0.000 0.000 0.320 275 V C 1.305 177.326 176.094 -0.122 0.000 1.663 275 V CA 0.310 62.511 62.300 -0.166 0.000 1.667 275 V CB -0.889 30.918 31.823 -0.027 0.000 1.465 275 V HN 0.419 nan 8.190 nan 0.000 0.524 276 L N 0.661 121.811 121.223 -0.122 0.000 2.191 276 L HA 0.041 4.381 4.340 -0.000 0.000 0.212 276 L C 1.683 178.530 176.870 -0.038 0.000 1.103 276 L CA 1.232 56.033 54.840 -0.065 0.000 0.769 276 L CB -1.213 40.818 42.059 -0.047 0.000 0.908 276 L HN 0.502 nan 8.230 nan 0.000 0.438 280 Q N 0.861 120.636 119.800 -0.043 0.000 2.719 280 Q HA 0.207 4.547 4.340 -0.000 0.000 0.376 280 Q C -2.260 173.739 176.000 -0.001 0.000 0.856 280 Q CA -1.218 54.581 55.803 -0.006 0.000 1.038 280 Q CB 1.410 30.166 28.738 0.029 0.000 1.418 280 Q HN 0.235 nan 8.270 nan 0.000 0.395 281 P HA -0.164 nan 4.420 nan 0.000 0.215 281 P C 1.156 178.396 177.300 -0.101 0.000 1.153 281 P CA 1.414 64.437 63.100 -0.130 0.000 0.853 281 P CB 0.244 31.824 31.700 -0.199 0.000 0.788 282 T N -0.872 113.648 114.554 -0.056 0.000 2.684 282 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 282 T C 1.782 176.483 174.700 0.002 0.000 1.036 282 T CA 1.497 63.575 62.100 -0.037 0.000 1.148 282 T CB -1.159 67.703 68.868 -0.010 0.000 0.863 282 T HN 0.069 nan 8.240 nan 0.000 0.436 283 Y N 1.762 122.031 120.300 -0.052 0.000 2.114 283 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 283 Y C 2.382 178.270 175.900 -0.021 0.000 1.143 283 Y CA 0.918 58.997 58.100 -0.036 0.000 1.135 283 Y CB -0.715 37.722 38.460 -0.038 0.000 0.980 283 Y HN -0.043 nan 8.280 nan 0.000 0.499 284 V N 1.225 121.134 119.914 -0.009 0.000 2.332 284 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 284 V C 2.111 178.207 176.094 0.003 0.000 1.055 284 V CA 2.142 64.424 62.300 -0.031 0.000 1.038 284 V CB -0.862 31.008 31.823 0.079 0.000 0.651 284 V HN 0.465 nan 8.190 nan 0.000 0.450 285 N N 0.047 118.729 118.700 -0.029 0.000 2.061 285 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 285 N C 1.956 177.523 175.510 0.094 0.000 1.030 285 N CA 1.635 54.698 53.050 0.022 0.000 0.856 285 N CB -0.426 37.923 38.487 -0.230 0.000 1.023 285 N HN 0.512 nan 8.380 nan 0.000 0.424 286 E N 0.922 121.084 120.200 -0.063 0.000 2.072 286 E HA -0.136 4.213 4.350 -0.000 0.000 0.190 286 E C 1.957 178.467 176.600 -0.150 0.000 0.982 286 E CA 0.624 56.974 56.400 -0.084 0.000 0.803 286 E CB 0.059 29.691 29.700 -0.114 0.000 0.755 286 E HN 0.085 nan 8.360 nan 0.000 0.453 287 R N 0.754 121.070 120.500 -0.307 0.000 2.083 287 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 287 R C 1.244 177.405 176.300 -0.233 0.000 1.137 287 R CA 1.058 56.954 56.100 -0.341 0.000 0.951 287 R CB -0.781 29.196 30.300 -0.537 0.000 0.851 287 R HN -0.020 nan 8.270 nan 0.000 0.434 291 F N 1.314 121.140 119.950 -0.207 0.000 2.146 291 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 291 F C 1.453 177.218 175.800 -0.059 0.000 1.096 291 F CA 1.571 59.463 58.000 -0.180 0.000 1.275 291 F CB -0.121 38.690 39.000 -0.315 0.000 1.008 291 F HN 0.016 nan 8.300 nan 0.000 0.480 292 F N 0.376 120.162 119.950 -0.273 0.000 2.407 292 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 292 F C 1.204 176.846 175.800 -0.263 0.000 1.097 292 F CA 0.223 57.899 58.000 -0.540 0.000 1.422 292 F CB -1.702 36.831 39.000 -0.779 0.000 1.067 292 F HN -0.068 nan 8.300 nan 0.000 0.539 293 N N 0.000 118.722 118.700 0.037 0.000 1.763 293 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 293 N CA 0.000 53.072 53.050 0.036 0.000 0.885 293 N CB 0.000 38.510 38.487 0.038 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667