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 3bgr_1_A DATA FIRST_RESID -1 DATA SEQUENCE MVPISPIETV PVKLKPGMDG PKVKQWPLTE EKIKALVEIC TEMEKEGKIS DATA SEQUENCE KIGPENPYNT PVFAIKKKDS TKWRKLVDFR ELNKRTQDFW EVQLGIPHPA DATA SEQUENCE GLKKNKSVTV LDVGDAYFSV PLDEDFRKYT AFTIPSINNE TPGIRYQYNV DATA SEQUENCE LPQGWKGSPA IFQSSMTKIL EPFAAQNPDI VICQYMDDLY VGSDLEIGQH DATA SEQUENCE RTKIEELRQH LLRWGLTTPD KKHQKEPPFL WMGYELHPDK WTVQPIVLPE DATA SEQUENCE KDSWTVNDIQ KLVGKLNWAS QIYPGIKVRQ LSKLLRGTKA LTEVIPLTEE DATA SEQUENCE AELELAENRE ILKEPVHGVY YDPSKDLIAE IQKQGQGQWT YQIYQEPFKN DATA SEQUENCE LKTGKYARMR GAHTNDVKQL TEAVQKITTE SIVIWGKTPK FKLPIQKETW DATA SEQUENCE ETWWTEYWQA TWIPEWEFVN TPPLVKLWYQ LEKEPIVGAE TFYVDGAANR DATA SEQUENCE ETKLGKAGYV TNKGRQKVVP LTNTTNQKTE LQAIYLALQD SGLEVNIVTD DATA SEQUENCE SQYALGIIQA QPDKSESELV NQIIEQLIKK EKVYLAWVPA HKGIGGNEQV DATA SEQUENCE DKLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 -1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 -1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 0 V N 4.417 124.322 119.914 -0.015 0.000 2.368 0 V HA 0.564 4.693 4.120 0.015 0.000 0.266 0 V C -1.955 174.118 176.094 -0.035 0.000 1.045 0 V CA -1.448 60.837 62.300 -0.025 0.000 0.899 0 V CB 1.021 32.829 31.823 -0.025 0.000 1.006 0 V HN 0.962 nan 8.190 nan 0.000 0.470 1 P HA 0.250 nan 4.420 nan 0.000 0.265 1 P C -0.445 176.805 177.300 -0.083 0.000 1.193 1 P CA 0.090 63.158 63.100 -0.053 0.000 0.765 1 P CB 0.322 31.989 31.700 -0.055 0.000 0.823 2 I N -1.449 119.073 120.570 -0.081 0.000 2.569 2 I HA 0.498 4.677 4.170 0.015 0.000 0.296 2 I C -0.381 175.648 176.117 -0.147 0.000 1.028 2 I CA -0.833 60.392 61.300 -0.125 0.000 1.082 2 I CB 2.253 40.218 38.000 -0.059 0.000 1.264 2 I HN 0.045 nan 8.210 nan 0.000 0.429 3 S N 6.622 122.140 115.700 -0.303 0.000 2.549 3 S HA 0.288 4.767 4.470 0.015 0.000 0.283 3 S C -2.116 172.459 174.600 -0.042 0.000 1.320 3 S CA -0.608 57.426 58.200 -0.276 0.000 1.058 3 S CB 0.037 62.855 63.200 -0.638 0.000 0.882 3 S HN 0.608 nan 8.310 nan 0.000 0.498 4 P HA 0.365 nan 4.420 nan 0.000 0.281 4 P C -0.838 176.602 177.300 0.235 0.000 1.249 4 P CA -0.600 62.582 63.100 0.136 0.000 0.810 4 P CB 0.676 32.426 31.700 0.082 0.000 1.008 5 I N 2.815 123.511 120.570 0.209 0.000 2.337 5 I HA 0.068 4.247 4.170 0.015 0.000 0.291 5 I C 1.306 177.483 176.117 0.100 0.000 1.046 5 I CA -0.668 60.727 61.300 0.159 0.000 1.324 5 I CB 0.374 38.425 38.000 0.085 0.000 1.409 5 I HN 0.331 nan 8.210 nan 0.000 0.494 6 E N 4.917 125.173 120.200 0.093 0.000 2.502 6 E HA -0.010 4.349 4.350 0.015 0.000 0.261 6 E C 0.159 176.789 176.600 0.050 0.000 0.974 6 E CA -0.183 56.258 56.400 0.069 0.000 0.936 6 E CB -0.048 29.689 29.700 0.062 0.000 0.926 6 E HN 0.633 nan 8.360 nan 0.000 0.459 7 T N -1.339 113.247 114.554 0.053 0.000 2.899 7 T HA 0.432 4.791 4.350 0.015 0.000 0.284 7 T C 0.165 174.898 174.700 0.054 0.000 1.004 7 T CA -0.971 61.160 62.100 0.052 0.000 1.043 7 T CB 1.225 70.128 68.868 0.058 0.000 1.013 7 T HN 0.262 nan 8.240 nan 0.000 0.518 8 V N 4.226 124.178 119.914 0.064 0.000 2.370 8 V HA 0.390 4.520 4.120 0.015 0.000 0.283 8 V C -1.954 174.196 176.094 0.092 0.000 1.023 8 V CA -2.030 60.319 62.300 0.081 0.000 0.857 8 V CB 1.145 33.032 31.823 0.107 0.000 0.985 8 V HN 0.865 nan 8.190 nan 0.000 0.443 9 P HA 0.127 nan 4.420 nan 0.000 0.264 9 P C -0.632 176.712 177.300 0.074 0.000 1.229 9 P CA 0.285 63.431 63.100 0.077 0.000 0.780 9 P CB 0.886 32.621 31.700 0.058 0.000 0.808 10 V N 5.172 125.131 119.914 0.075 0.000 2.630 10 V HA 0.465 4.594 4.120 0.015 0.000 0.305 10 V C 0.516 176.680 176.094 0.116 0.000 1.046 10 V CA -0.458 61.846 62.300 0.007 0.000 0.934 10 V CB 1.998 33.672 31.823 -0.249 0.000 1.003 10 V HN 0.471 nan 8.190 nan 0.000 0.451 11 K N 2.797 123.256 120.400 0.098 0.000 2.482 11 K HA 0.666 4.995 4.320 0.015 0.000 0.257 11 K C -1.405 175.329 176.600 0.225 0.000 0.969 11 K CA -0.871 55.548 56.287 0.220 0.000 0.842 11 K CB 2.622 35.182 32.500 0.099 0.000 1.359 11 K HN 0.410 nan 8.250 nan 0.000 0.441 12 L N 1.821 123.166 121.223 0.203 0.000 2.421 12 L HA 0.333 4.682 4.340 0.015 0.000 0.263 12 L C 0.431 177.319 176.870 0.030 0.000 1.122 12 L CA -0.649 54.245 54.840 0.090 0.000 0.804 12 L CB 0.566 42.555 42.059 -0.116 0.000 1.150 12 L HN 0.430 nan 8.230 nan 0.000 0.457 13 K N 1.242 121.648 120.400 0.010 0.000 2.455 13 K HA 0.068 4.397 4.320 0.015 0.000 0.269 13 K C -2.257 174.343 176.600 -0.000 0.000 0.972 13 K CA -1.214 55.070 56.287 -0.005 0.000 0.938 13 K CB -0.286 32.213 32.500 -0.003 0.000 0.931 13 K HN 0.282 nan 8.250 nan 0.000 0.507 14 P HA -0.060 nan 4.420 nan 0.000 0.267 14 P C 0.645 177.951 177.300 0.010 0.000 1.205 14 P CA 0.898 64.003 63.100 0.007 0.000 0.765 14 P CB 0.721 32.423 31.700 0.004 0.000 0.828 15 G N 2.562 111.372 108.800 0.016 0.000 2.900 15 G HA2 -0.311 3.658 3.960 0.015 0.000 0.223 15 G HA3 -0.311 3.658 3.960 0.015 0.000 0.223 15 G C 0.385 175.296 174.900 0.018 0.000 1.293 15 G CA 0.068 45.179 45.100 0.019 0.000 0.792 15 G HN 0.483 nan 8.290 nan 0.000 0.527 16 M N 1.215 120.820 119.600 0.009 0.000 2.245 16 M HA 0.439 4.928 4.480 0.015 0.000 0.312 16 M C 0.339 176.629 176.300 -0.017 0.000 1.070 16 M CA 0.630 55.930 55.300 0.001 0.000 1.162 16 M CB 0.319 32.915 32.600 -0.007 0.000 1.448 16 M HN 0.443 nan 8.290 nan 0.000 0.446 17 D N -0.115 120.277 120.400 -0.013 0.000 2.533 17 D HA 0.526 5.175 4.640 0.015 0.000 0.247 17 D C -0.262 175.968 176.300 -0.116 0.000 1.056 17 D CA -0.264 53.727 54.000 -0.015 0.000 1.054 17 D CB 1.353 42.232 40.800 0.131 0.000 1.400 17 D HN 0.632 nan 8.370 nan 0.000 0.533 18 G N 0.282 108.924 108.800 -0.262 0.000 2.750 18 G HA2 0.286 4.255 3.960 0.015 0.000 0.250 18 G HA3 0.286 4.255 3.960 0.015 0.000 0.250 18 G C -2.149 172.793 174.900 0.071 0.000 1.230 18 G CA -0.619 44.187 45.100 -0.490 0.000 0.883 18 G HN 0.466 nan 8.290 nan 0.000 0.573 19 P HA 0.311 nan 4.420 nan 0.000 0.277 19 P C -1.037 176.424 177.300 0.269 0.000 1.240 19 P CA -0.312 62.895 63.100 0.178 0.000 0.798 19 P CB 1.306 33.102 31.700 0.160 0.000 0.979 20 K N 1.150 121.641 120.400 0.152 0.000 3.050 20 K HA 0.350 4.679 4.320 0.015 0.000 0.185 20 K C -1.111 175.501 176.600 0.020 0.000 1.147 20 K CA -0.397 55.944 56.287 0.090 0.000 0.916 20 K CB 1.219 33.753 32.500 0.057 0.000 1.119 20 K HN 0.175 nan 8.250 nan 0.000 0.605 21 V N 1.849 121.763 119.914 0.000 0.000 2.483 21 V HA 0.260 4.389 4.120 0.015 0.000 0.295 21 V C 0.151 176.135 176.094 -0.184 0.000 1.035 21 V CA -1.000 61.251 62.300 -0.081 0.000 0.896 21 V CB 1.637 33.426 31.823 -0.057 0.000 0.986 21 V HN 0.425 nan 8.190 nan 0.000 0.447 22 K N 3.044 123.252 120.400 -0.321 0.000 2.453 22 K HA 0.070 4.399 4.320 0.015 0.000 0.280 22 K C 0.055 176.275 176.600 -0.633 0.000 1.045 22 K CA 0.029 56.018 56.287 -0.498 0.000 1.059 22 K CB 0.285 32.314 32.500 -0.786 0.000 0.901 22 K HN 0.599 nan 8.250 nan 0.000 0.475 23 Q N 3.429 123.004 119.800 -0.375 0.000 2.296 23 Q HA 0.046 4.395 4.340 0.015 0.000 0.262 23 Q C -1.270 174.621 176.000 -0.181 0.000 0.981 23 Q CA 0.174 55.809 55.803 -0.279 0.000 0.905 23 Q CB 0.477 29.137 28.738 -0.130 0.000 1.186 23 Q HN 0.433 nan 8.270 nan 0.000 0.399 24 W N 5.402 126.632 121.300 -0.117 0.000 2.237 24 W HA 0.335 5.004 4.660 0.015 0.000 0.335 24 W C -1.562 174.922 176.519 -0.058 0.000 1.230 24 W CA -2.363 54.948 57.345 -0.055 0.000 1.253 24 W CB 0.885 30.351 29.460 0.010 0.000 1.129 24 W HN 0.582 nan 8.180 nan 0.000 0.590 25 P HA 0.026 nan 4.420 nan 0.000 0.266 25 P C -0.659 176.696 177.300 0.092 0.000 1.215 25 P CA 0.727 63.913 63.100 0.143 0.000 0.763 25 P CB 0.783 32.533 31.700 0.083 0.000 0.806 26 L N 2.598 123.851 121.223 0.050 0.000 2.397 26 L HA 0.517 4.866 4.340 0.015 0.000 0.266 26 L C 1.355 178.227 176.870 0.002 0.000 1.040 26 L CA -0.776 54.079 54.840 0.026 0.000 0.800 26 L CB 1.270 43.322 42.059 -0.012 0.000 1.324 26 L HN 0.364 nan 8.230 nan 0.000 0.469 27 T N -4.049 110.492 114.554 -0.020 0.000 2.934 27 T HA 0.179 4.539 4.350 0.015 0.000 0.283 27 T C 0.687 175.348 174.700 -0.065 0.000 1.005 27 T CA -0.653 61.429 62.100 -0.029 0.000 1.041 27 T CB 1.857 70.717 68.868 -0.013 0.000 1.042 27 T HN 0.692 nan 8.240 nan 0.000 0.505 28 E N 0.771 120.943 120.200 -0.047 0.000 2.070 28 E HA -0.269 4.090 4.350 0.015 0.000 0.197 28 E C 1.963 178.503 176.600 -0.099 0.000 1.004 28 E CA 2.047 58.413 56.400 -0.056 0.000 0.805 28 E CB -0.049 29.633 29.700 -0.031 0.000 0.744 28 E HN 0.932 nan 8.360 nan 0.000 0.451 29 E N 0.272 120.407 120.200 -0.109 0.000 2.150 29 E HA -0.194 4.166 4.350 0.015 0.000 0.193 29 E C 1.932 178.268 176.600 -0.440 0.000 0.985 29 E CA 0.921 57.216 56.400 -0.175 0.000 0.814 29 E CB -0.100 29.566 29.700 -0.056 0.000 0.752 29 E HN 0.121 nan 8.360 nan 0.000 0.466 30 K N 0.663 120.775 120.400 -0.481 0.000 2.057 30 K HA -0.031 4.298 4.320 0.015 0.000 0.206 30 K C 2.200 178.551 176.600 -0.414 0.000 1.050 30 K CA 1.303 57.177 56.287 -0.688 0.000 0.935 30 K CB -0.118 32.134 32.500 -0.412 0.000 0.715 30 K HN 0.180 nan 8.250 nan 0.000 0.439 31 I N 1.439 121.868 120.570 -0.235 0.000 2.142 31 I HA -0.318 3.861 4.170 0.015 0.000 0.240 31 I C 2.100 178.134 176.117 -0.138 0.000 1.078 31 I CA 1.459 62.676 61.300 -0.139 0.000 1.343 31 I CB -0.239 37.711 38.000 -0.084 0.000 1.046 31 I HN 0.114 nan 8.210 nan 0.000 0.405 32 K N 0.839 121.148 120.400 -0.153 0.000 2.152 32 K HA -0.179 4.150 4.320 0.015 0.000 0.206 32 K C 2.211 178.724 176.600 -0.146 0.000 1.048 32 K CA 1.487 57.704 56.287 -0.117 0.000 0.933 32 K CB -0.261 32.179 32.500 -0.099 0.000 0.721 32 K HN 0.358 nan 8.250 nan 0.000 0.447 33 A N 1.370 124.017 122.820 -0.289 0.000 1.855 33 A HA -0.113 4.216 4.320 0.015 0.000 0.215 33 A C 2.122 179.620 177.584 -0.143 0.000 1.191 33 A CA 1.133 52.980 52.037 -0.318 0.000 0.613 33 A CB -0.599 17.879 19.000 -0.869 0.000 0.829 33 A HN 0.142 nan 8.150 nan 0.000 0.442 34 L N -0.376 120.761 121.223 -0.144 0.000 2.046 34 L HA -0.164 4.185 4.340 0.015 0.000 0.208 34 L C 2.553 179.419 176.870 -0.006 0.000 1.077 34 L CA 1.049 55.862 54.840 -0.046 0.000 0.747 34 L CB -0.566 41.478 42.059 -0.026 0.000 0.896 34 L HN 0.250 nan 8.230 nan 0.000 0.432 35 V N 0.148 120.056 119.914 -0.010 0.000 2.287 35 V HA -0.344 3.785 4.120 0.015 0.000 0.248 35 V C 2.481 178.587 176.094 0.020 0.000 1.053 35 V CA 2.234 64.550 62.300 0.026 0.000 1.027 35 V CB -0.507 31.320 31.823 0.007 0.000 0.646 35 V HN 0.529 nan 8.190 nan 0.000 0.447 36 E N 0.306 120.505 120.200 -0.001 0.000 2.017 36 E HA -0.222 4.137 4.350 0.015 0.000 0.193 36 E C 2.134 178.736 176.600 0.003 0.000 0.997 36 E CA 2.005 58.409 56.400 0.006 0.000 0.804 36 E CB -0.301 29.406 29.700 0.011 0.000 0.757 36 E HN 0.557 nan 8.360 nan 0.000 0.448 37 I N 0.601 121.172 120.570 0.001 0.000 2.091 37 I HA -0.420 3.759 4.170 0.015 0.000 0.239 37 I C 2.583 178.668 176.117 -0.053 0.000 1.061 37 I CA 1.364 62.658 61.300 -0.010 0.000 1.317 37 I CB -0.449 37.554 38.000 0.006 0.000 1.031 37 I HN 0.403 nan 8.210 nan 0.000 0.401 38 C N 0.125 119.381 119.300 -0.074 0.000 2.411 38 C HA -0.155 4.314 4.460 0.015 0.000 0.279 38 C C 3.002 177.901 174.990 -0.151 0.000 1.288 38 C CA 1.430 60.322 59.018 -0.210 0.000 1.764 38 C CB -1.259 26.307 27.740 -0.289 0.000 1.974 38 C HN 0.544 nan 8.230 nan 0.000 0.498 39 T N 0.275 114.824 114.554 -0.008 0.000 2.746 39 T HA -0.205 4.154 4.350 0.015 0.000 0.267 39 T C 1.792 176.493 174.700 0.002 0.000 1.039 39 T CA 1.783 63.910 62.100 0.045 0.000 1.142 39 T CB -0.303 68.591 68.868 0.043 0.000 0.866 39 T HN 0.745 nan 8.240 nan 0.000 0.444 40 E N 0.471 120.657 120.200 -0.023 0.000 2.106 40 E HA -0.087 4.272 4.350 0.015 0.000 0.192 40 E C 2.207 178.768 176.600 -0.065 0.000 0.984 40 E CA 0.855 57.235 56.400 -0.034 0.000 0.806 40 E CB -0.154 29.528 29.700 -0.030 0.000 0.750 40 E HN 0.459 nan 8.360 nan 0.000 0.458 41 M N 0.537 120.076 119.600 -0.103 0.000 2.159 41 M HA -0.151 4.338 4.480 0.015 0.000 0.263 41 M C 2.388 178.621 176.300 -0.112 0.000 1.063 41 M CA 1.574 56.787 55.300 -0.144 0.000 1.110 41 M CB -0.204 32.283 32.600 -0.189 0.000 1.374 41 M HN 0.180 nan 8.290 nan 0.000 0.411 42 E N 0.863 121.012 120.200 -0.084 0.000 2.077 42 E HA -0.214 4.145 4.350 0.015 0.000 0.193 42 E C 1.791 178.396 176.600 0.008 0.000 0.989 42 E CA 1.316 57.716 56.400 0.001 0.000 0.800 42 E CB 0.116 29.891 29.700 0.124 0.000 0.746 42 E HN 0.406 nan 8.360 nan 0.000 0.452 43 K N 0.165 120.564 120.400 -0.002 0.000 2.147 43 K HA -0.157 4.172 4.320 0.015 0.000 0.205 43 K C 1.889 178.483 176.600 -0.009 0.000 1.049 43 K CA 1.531 57.817 56.287 -0.001 0.000 0.936 43 K CB -0.009 32.489 32.500 -0.004 0.000 0.722 43 K HN 0.257 nan 8.250 nan 0.000 0.446 44 E N -0.938 119.244 120.200 -0.030 0.000 2.435 44 E HA -0.004 4.355 4.350 0.015 0.000 0.195 44 E C 1.020 177.612 176.600 -0.014 0.000 1.029 44 E CA 0.449 56.828 56.400 -0.035 0.000 0.865 44 E CB 0.439 30.089 29.700 -0.084 0.000 0.833 44 E HN 0.500 nan 8.360 nan 0.000 0.510 45 G N 1.587 110.385 108.800 -0.004 0.000 2.195 45 G HA2 -0.320 3.649 3.960 0.015 0.000 0.224 45 G HA3 -0.320 3.649 3.960 0.015 0.000 0.224 45 G C 0.955 175.881 174.900 0.044 0.000 0.990 45 G CA 0.393 45.509 45.100 0.027 0.000 0.639 45 G HN 0.197 nan 8.290 nan 0.000 0.514 46 K N 0.083 120.489 120.400 0.010 0.000 2.063 46 K HA 0.134 4.464 4.320 0.015 0.000 0.208 46 K C 1.547 178.169 176.600 0.036 0.000 1.048 46 K CA 1.629 57.953 56.287 0.062 0.000 0.928 46 K CB -0.081 32.388 32.500 -0.052 0.000 0.713 46 K HN 0.814 nan 8.250 nan 0.000 0.442 47 I N -3.967 116.569 120.570 -0.057 0.000 3.239 47 I HA 0.443 4.622 4.170 0.015 0.000 0.314 47 I C -1.020 175.135 176.117 0.064 0.000 1.126 47 I CA -1.089 60.163 61.300 -0.080 0.000 0.973 47 I CB 2.577 40.401 38.000 -0.294 0.000 1.252 47 I HN -0.331 nan 8.210 nan 0.000 0.463 48 S N 0.861 116.657 115.700 0.160 0.000 2.543 48 S HA 0.378 4.857 4.470 0.015 0.000 0.271 48 S C -1.035 173.617 174.600 0.086 0.000 1.148 48 S CA -0.916 57.373 58.200 0.148 0.000 0.914 48 S CB 1.859 65.092 63.200 0.055 0.000 1.096 48 S HN 0.523 nan 8.310 nan 0.000 0.471 49 K N 2.445 122.764 120.400 -0.135 0.000 2.448 49 K HA 0.325 4.654 4.320 0.015 0.000 0.278 49 K C 0.104 176.559 176.600 -0.242 0.000 1.009 49 K CA 0.215 56.225 56.287 -0.461 0.000 0.995 49 K CB 0.073 32.292 32.500 -0.469 0.000 0.917 49 K HN 0.614 nan 8.250 nan 0.000 0.481 50 I N -1.795 118.627 120.570 -0.248 0.000 2.957 50 I HA 0.551 4.731 4.170 0.015 0.000 0.310 50 I C 0.482 176.512 176.117 -0.146 0.000 1.063 50 I CA -1.194 60.016 61.300 -0.151 0.000 1.033 50 I CB 1.702 39.638 38.000 -0.108 0.000 1.230 50 I HN 0.532 nan 8.210 nan 0.000 0.447 51 G N 1.739 110.477 108.800 -0.104 0.000 2.611 51 G HA2 0.367 4.336 3.960 0.015 0.000 0.273 51 G HA3 0.367 4.336 3.960 0.015 0.000 0.273 51 G C -1.646 173.200 174.900 -0.091 0.000 1.305 51 G CA -0.904 44.141 45.100 -0.093 0.000 1.010 51 G HN 0.683 nan 8.290 nan 0.000 0.509 52 P HA 0.095 nan 4.420 nan 0.000 0.249 52 P C 0.621 177.879 177.300 -0.071 0.000 1.229 52 P CA 0.478 63.532 63.100 -0.076 0.000 0.788 52 P CB 0.565 32.224 31.700 -0.069 0.000 1.072 53 E N 0.774 120.935 120.200 -0.066 0.000 2.007 53 E HA -0.125 4.235 4.350 0.015 0.000 0.194 53 E C 1.220 177.774 176.600 -0.077 0.000 0.999 53 E CA 0.622 56.984 56.400 -0.064 0.000 0.811 53 E CB -1.085 28.584 29.700 -0.052 0.000 0.762 53 E HN 0.164 nan 8.360 nan 0.000 0.450 54 N N 1.863 120.525 118.700 -0.063 0.000 2.132 54 N HA -0.093 4.656 4.740 0.015 0.000 0.280 54 N C -1.849 173.592 175.510 -0.115 0.000 1.318 54 N CA -0.064 52.954 53.050 -0.054 0.000 0.822 54 N CB 0.725 39.213 38.487 0.001 0.000 1.058 54 N HN 0.029 nan 8.380 nan 0.000 0.489 55 P HA 0.099 nan 4.420 nan 0.000 0.268 55 P C -0.766 176.311 177.300 -0.372 0.000 1.329 55 P CA 0.045 62.947 63.100 -0.330 0.000 0.899 55 P CB 0.079 31.537 31.700 -0.403 0.000 1.378 56 Y N 0.956 121.273 120.300 0.027 0.000 2.354 56 Y HA 0.555 5.115 4.550 0.015 0.000 0.322 56 Y C 0.865 176.796 175.900 0.053 0.000 1.253 56 Y CA -0.360 57.776 58.100 0.060 0.000 1.272 56 Y CB 0.799 39.328 38.460 0.116 0.000 1.255 56 Y HN -0.116 nan 8.280 nan 0.000 0.500 57 N N -0.755 118.087 118.700 0.237 0.000 2.446 57 N HA 0.461 5.210 4.740 0.015 0.000 0.272 57 N C -1.960 173.631 175.510 0.135 0.000 1.127 57 N CA -0.457 52.683 53.050 0.151 0.000 0.896 57 N CB 1.691 40.209 38.487 0.052 0.000 1.658 57 N HN 0.534 nan 8.380 nan 0.000 0.483 58 T N 3.287 117.922 114.554 0.135 0.000 2.879 58 T HA 0.505 4.864 4.350 0.015 0.000 0.290 58 T C -2.817 171.863 174.700 -0.032 0.000 0.993 58 T CA -0.939 61.196 62.100 0.059 0.000 0.975 58 T CB 1.973 70.881 68.868 0.065 0.000 0.981 58 T HN 0.364 nan 8.240 nan 0.000 0.439 59 P HA 0.177 nan 4.420 nan 0.000 0.268 59 P C -0.520 176.591 177.300 -0.314 0.000 1.204 59 P CA -0.203 62.752 63.100 -0.241 0.000 0.768 59 P CB 0.976 32.533 31.700 -0.238 0.000 0.842 60 V N 4.738 124.401 119.914 -0.417 0.000 2.769 60 V HA 0.661 4.790 4.120 0.015 0.000 0.312 60 V C -0.997 174.774 176.094 -0.538 0.000 1.058 60 V CA -0.635 61.461 62.300 -0.340 0.000 0.952 60 V CB 1.077 32.781 31.823 -0.197 0.000 1.019 60 V HN 0.361 nan 8.190 nan 0.000 0.445 61 F N 3.001 122.939 119.950 -0.021 0.000 2.640 61 F HA 0.875 5.412 4.527 0.015 0.000 0.324 61 F C 0.215 176.041 175.800 0.043 0.000 1.077 61 F CA -0.392 57.626 58.000 0.031 0.000 0.965 61 F CB 2.139 41.169 39.000 0.049 0.000 1.351 61 F HN 0.664 nan 8.300 nan 0.000 0.487 62 A N 1.920 124.926 122.820 0.311 0.000 2.335 62 A HA 0.854 5.183 4.320 0.015 0.000 0.304 62 A C -1.218 176.626 177.584 0.433 0.000 1.118 62 A CA -0.432 51.777 52.037 0.286 0.000 0.757 62 A CB 0.553 19.587 19.000 0.057 0.000 1.188 62 A HN 0.659 nan 8.150 nan 0.000 0.460 63 I N 1.600 122.418 120.570 0.412 0.000 2.533 63 I HA 0.341 4.520 4.170 0.015 0.000 0.290 63 I C -0.128 176.068 176.117 0.132 0.000 1.056 63 I CA -0.689 60.768 61.300 0.261 0.000 1.057 63 I CB 2.427 40.500 38.000 0.122 0.000 1.240 63 I HN 0.673 nan 8.210 nan 0.000 0.423 64 K N 4.926 125.241 120.400 -0.142 0.000 2.234 64 K HA 0.174 4.503 4.320 0.015 0.000 0.282 64 K C 0.153 176.616 176.600 -0.229 0.000 1.039 64 K CA -0.486 55.527 56.287 -0.455 0.000 0.928 64 K CB 0.792 32.852 32.500 -0.734 0.000 1.039 64 K HN 0.366 nan 8.250 nan 0.000 0.470 65 K N 4.954 125.235 120.400 -0.198 0.000 2.408 65 K HA -0.042 4.287 4.320 0.015 0.000 0.231 65 K C -0.709 175.818 176.600 -0.122 0.000 1.261 65 K CA 0.199 56.416 56.287 -0.117 0.000 1.193 65 K CB -0.494 31.957 32.500 -0.082 0.000 1.431 65 K HN 0.651 nan 8.250 nan 0.000 0.243 66 K N 1.600 121.927 120.400 -0.122 0.000 3.393 66 K HA -0.233 4.096 4.320 0.015 0.000 0.272 66 K C -1.072 175.458 176.600 -0.116 0.000 1.004 66 K CA 1.076 57.301 56.287 -0.103 0.000 0.764 66 K CB -1.956 30.502 32.500 -0.070 0.000 1.373 66 K HN 0.671 nan 8.250 nan 0.000 0.458 67 D N -1.290 119.012 120.400 -0.164 0.000 3.076 67 D HA -0.181 4.468 4.640 0.015 0.000 0.218 67 D C 0.253 176.465 176.300 -0.147 0.000 1.156 67 D CA 1.842 55.746 54.000 -0.160 0.000 0.921 67 D CB -1.239 39.500 40.800 -0.102 0.000 1.113 67 D HN 0.902 nan 8.370 nan 0.000 0.418 68 S N -1.965 113.640 115.700 -0.159 0.000 2.655 68 S HA 0.431 4.910 4.470 0.015 0.000 0.265 68 S C 1.143 175.659 174.600 -0.139 0.000 1.240 68 S CA -0.160 57.968 58.200 -0.120 0.000 0.986 68 S CB 1.118 64.260 63.200 -0.096 0.000 0.985 68 S HN 0.073 nan 8.310 nan 0.000 0.562 69 T N 0.775 115.279 114.554 -0.084 0.000 3.609 69 T HA 0.255 4.614 4.350 0.015 0.000 0.245 69 T C -0.193 174.478 174.700 -0.048 0.000 0.980 69 T CA 0.030 62.097 62.100 -0.056 0.000 0.940 69 T CB -1.104 67.752 68.868 -0.019 0.000 1.105 69 T HN 0.544 nan 8.240 nan 0.000 0.627 70 K N -0.331 119.997 120.400 -0.120 0.000 2.533 70 K HA 0.637 4.966 4.320 0.015 0.000 0.272 70 K C -1.645 174.837 176.600 -0.196 0.000 0.985 70 K CA -0.922 55.326 56.287 -0.066 0.000 0.876 70 K CB 1.957 34.443 32.500 -0.023 0.000 1.452 70 K HN 0.138 nan 8.250 nan 0.000 0.439 71 W N 0.453 121.759 121.300 0.010 0.000 2.882 71 W HA 0.565 5.235 4.660 0.015 0.000 0.345 71 W C -0.573 175.954 176.519 0.014 0.000 1.125 71 W CA -0.612 56.742 57.345 0.015 0.000 1.167 71 W CB 2.074 31.546 29.460 0.019 0.000 1.431 71 W HN 0.333 nan 8.180 nan 0.000 0.543 72 R N 2.196 122.893 120.500 0.327 0.000 2.686 72 R HA 0.396 4.745 4.340 0.015 0.000 0.283 72 R C -0.909 175.499 176.300 0.180 0.000 0.978 72 R CA -0.897 55.316 56.100 0.188 0.000 0.897 72 R CB 1.492 31.859 30.300 0.112 0.000 1.192 72 R HN 0.553 nan 8.270 nan 0.000 0.457 73 K N 3.423 123.889 120.400 0.110 0.000 2.205 73 K HA 0.335 4.664 4.320 0.015 0.000 0.279 73 K C -1.085 175.551 176.600 0.060 0.000 1.027 73 K CA -0.686 55.639 56.287 0.065 0.000 0.932 73 K CB 1.358 33.854 32.500 -0.007 0.000 1.032 73 K HN 0.307 nan 8.250 nan 0.000 0.466 74 L N 3.972 125.242 121.223 0.078 0.000 2.401 74 L HA 0.264 4.613 4.340 0.015 0.000 0.263 74 L C -1.530 175.366 176.870 0.044 0.000 1.004 74 L CA -0.600 54.293 54.840 0.088 0.000 0.881 74 L CB 1.707 43.859 42.059 0.154 0.000 1.219 74 L HN 0.572 nan 8.230 nan 0.000 0.441 75 V N 3.519 123.355 119.914 -0.131 0.000 2.389 75 V HA 0.194 4.323 4.120 0.015 0.000 0.264 75 V C 0.030 175.903 176.094 -0.368 0.000 1.049 75 V CA -0.455 61.612 62.300 -0.388 0.000 0.932 75 V CB 1.024 32.421 31.823 -0.709 0.000 1.011 75 V HN 0.703 nan 8.190 nan 0.000 0.475 76 D N 4.165 124.469 120.400 -0.159 0.000 2.416 76 D HA 0.165 4.814 4.640 0.015 0.000 0.240 76 D C 0.428 176.685 176.300 -0.072 0.000 1.250 76 D CA 0.056 54.049 54.000 -0.013 0.000 0.967 76 D CB 0.029 40.958 40.800 0.214 0.000 1.059 76 D HN 0.479 nan 8.370 nan 0.000 0.512 77 F N 1.986 122.011 119.950 0.124 0.000 2.731 77 F HA 0.206 4.742 4.527 0.015 0.000 0.304 77 F C 2.087 177.974 175.800 0.144 0.000 1.133 77 F CA -0.457 57.633 58.000 0.149 0.000 1.380 77 F CB 0.198 39.317 39.000 0.198 0.000 1.079 77 F HN 0.247 nan 8.300 nan 0.000 0.550 78 R N 0.391 121.041 120.500 0.250 0.000 2.103 78 R HA -0.231 4.118 4.340 0.015 0.000 0.242 78 R C 2.091 178.492 176.300 0.168 0.000 1.142 78 R CA 1.777 57.983 56.100 0.176 0.000 0.960 78 R CB -0.217 30.155 30.300 0.119 0.000 0.858 78 R HN 0.156 nan 8.270 nan 0.000 0.439 79 E N 0.537 120.840 120.200 0.172 0.000 2.047 79 E HA -0.151 4.209 4.350 0.015 0.000 0.191 79 E C 1.689 178.394 176.600 0.175 0.000 0.987 79 E CA 0.841 57.328 56.400 0.145 0.000 0.799 79 E CB -0.247 29.527 29.700 0.123 0.000 0.752 79 E HN 0.127 nan 8.360 nan 0.000 0.449 80 L N 1.066 122.444 121.223 0.258 0.000 2.079 80 L HA -0.169 4.180 4.340 0.015 0.000 0.210 80 L C 1.468 178.515 176.870 0.294 0.000 1.081 80 L CA 1.794 56.805 54.840 0.285 0.000 0.752 80 L CB -0.714 41.594 42.059 0.415 0.000 0.896 80 L HN 0.128 nan 8.230 nan 0.000 0.433 81 N N -0.023 118.840 118.700 0.271 0.000 2.188 81 N HA -0.150 4.599 4.740 0.015 0.000 0.184 81 N C 1.683 177.258 175.510 0.108 0.000 1.018 81 N CA 1.212 54.361 53.050 0.165 0.000 0.858 81 N CB -0.208 38.345 38.487 0.110 0.000 0.989 81 N HN 0.455 nan 8.380 nan 0.000 0.426 82 K N 0.497 120.960 120.400 0.104 0.000 2.280 82 K HA -0.001 4.328 4.320 0.015 0.000 0.202 82 K C 1.261 177.900 176.600 0.065 0.000 1.047 82 K CA 0.826 57.155 56.287 0.070 0.000 0.942 82 K CB 0.085 32.625 32.500 0.066 0.000 0.739 82 K HN 0.113 nan 8.250 nan 0.000 0.457 83 R N -0.121 120.430 120.500 0.085 0.000 2.397 83 R HA 0.099 4.449 4.340 0.015 0.000 0.241 83 R C -0.120 176.234 176.300 0.091 0.000 0.914 83 R CA 0.084 56.218 56.100 0.058 0.000 1.071 83 R CB 0.970 31.281 30.300 0.018 0.000 1.116 83 R HN -0.083 nan 8.270 nan 0.000 0.524 84 T N 2.055 116.703 114.554 0.157 0.000 2.845 84 T HA 0.104 4.463 4.350 0.015 0.000 0.288 84 T C -0.062 174.686 174.700 0.081 0.000 0.980 84 T CA -0.668 61.570 62.100 0.229 0.000 1.071 84 T CB 1.374 70.461 68.868 0.366 0.000 0.941 84 T HN 0.240 nan 8.240 nan 0.000 0.487 85 Q N 2.311 122.107 119.800 -0.007 0.000 2.523 85 Q HA 0.050 4.399 4.340 0.015 0.000 0.283 85 Q C -0.789 175.038 176.000 -0.287 0.000 1.140 85 Q CA -0.152 55.541 55.803 -0.182 0.000 0.981 85 Q CB 0.343 28.890 28.738 -0.318 0.000 1.310 85 Q HN 0.387 nan 8.270 nan 0.000 0.483 86 D N 0.401 120.649 120.400 -0.253 0.000 2.313 86 D HA 0.364 5.013 4.640 0.015 0.000 0.247 86 D C -0.950 175.134 176.300 -0.361 0.000 1.094 86 D CA 0.023 53.926 54.000 -0.163 0.000 0.925 86 D CB 0.457 41.215 40.800 -0.070 0.000 1.188 86 D HN 0.358 nan 8.370 nan 0.000 0.430 87 F N -0.174 119.734 119.950 -0.070 0.000 2.618 87 F HA 0.299 4.835 4.527 0.015 0.000 0.332 87 F C 0.022 175.847 175.800 0.041 0.000 1.061 87 F CA -1.151 56.831 58.000 -0.029 0.000 0.974 87 F CB 1.143 40.074 39.000 -0.114 0.000 1.310 87 F HN 0.273 nan 8.300 nan 0.000 0.491 88 W N 3.516 124.894 121.300 0.131 0.000 2.430 88 W HA 0.172 4.841 4.660 0.015 0.000 0.380 88 W C -0.351 176.197 176.519 0.048 0.000 1.045 88 W CA -0.473 56.904 57.345 0.055 0.000 1.547 88 W CB 0.447 29.925 29.460 0.031 0.000 1.554 88 W HN 0.460 nan 8.180 nan 0.000 0.378 89 E N 4.238 124.189 120.200 -0.415 0.000 2.127 89 E HA -0.087 4.273 4.350 0.015 0.000 0.295 89 E C 1.278 177.555 176.600 -0.538 0.000 1.155 89 E CA 0.110 56.289 56.400 -0.367 0.000 1.201 89 E CB 0.442 29.969 29.700 -0.288 0.000 1.083 89 E HN 0.400 nan 8.360 nan 0.000 0.472 90 V N 2.142 121.805 119.914 -0.418 0.000 3.398 90 V HA -0.198 3.931 4.120 0.015 0.000 0.275 90 V C 1.193 177.216 176.094 -0.118 0.000 1.207 90 V CA 1.382 63.554 62.300 -0.212 0.000 1.189 90 V CB -0.422 31.486 31.823 0.142 0.000 0.838 90 V HN 0.441 nan 8.190 nan 0.000 0.546 91 Q N 0.865 120.574 119.800 -0.152 0.000 3.035 91 Q HA 0.403 4.752 4.340 0.015 0.000 0.354 91 Q C -0.896 175.039 176.000 -0.108 0.000 1.247 91 Q CA -0.171 55.582 55.803 -0.083 0.000 1.068 91 Q CB 0.183 28.887 28.738 -0.057 0.000 1.424 91 Q HN 0.607 nan 8.270 nan 0.000 0.486 92 L N -0.148 121.007 121.223 -0.113 0.000 2.409 92 L HA 0.596 4.945 4.340 0.015 0.000 0.262 92 L C 0.078 176.916 176.870 -0.054 0.000 0.992 92 L CA -0.787 53.989 54.840 -0.105 0.000 0.817 92 L CB 2.172 44.129 42.059 -0.170 0.000 1.350 92 L HN 0.561 nan 8.230 nan 0.000 0.411 93 G N 3.233 112.011 108.800 -0.037 0.000 2.387 93 G HA2 -0.230 3.739 3.960 0.015 0.000 0.270 93 G HA3 -0.230 3.739 3.960 0.015 0.000 0.270 93 G C -0.203 174.701 174.900 0.007 0.000 0.957 93 G CA 0.361 45.455 45.100 -0.010 0.000 1.352 93 G HN 0.733 nan 8.290 nan 0.000 0.457 94 I N -0.066 120.515 120.570 0.018 0.000 2.938 94 I HA 0.545 4.724 4.170 0.015 0.000 0.285 94 I C -1.316 174.848 176.117 0.077 0.000 1.182 94 I CA -1.967 59.367 61.300 0.055 0.000 1.388 94 I CB 0.177 38.177 38.000 -0.001 0.000 1.390 94 I HN 0.145 nan 8.210 nan 0.000 0.600 95 P HA 0.074 nan 4.420 nan 0.000 0.268 95 P C -0.898 176.413 177.300 0.018 0.000 1.205 95 P CA 0.166 63.292 63.100 0.043 0.000 0.771 95 P CB 0.260 31.965 31.700 0.009 0.000 0.858 96 H N 4.324 123.267 119.070 -0.211 0.000 2.527 96 H HA 0.165 4.730 4.556 0.015 0.000 0.321 96 H C -1.714 173.305 175.328 -0.516 0.000 1.087 96 H CA -2.100 53.733 56.048 -0.359 0.000 1.337 96 H CB 1.279 30.806 29.762 -0.392 0.000 1.440 96 H HN 0.220 nan 8.280 nan 0.000 0.490 97 P HA -0.196 nan 4.420 nan 0.000 0.218 97 P C 0.983 177.897 177.300 -0.642 0.000 1.150 97 P CA 2.156 64.686 63.100 -0.950 0.000 0.841 97 P CB 0.091 30.793 31.700 -1.663 0.000 0.784 98 A N -0.833 121.722 122.820 -0.442 0.000 2.168 98 A HA 0.057 4.386 4.320 0.015 0.000 0.215 98 A C 2.267 179.995 177.584 0.240 0.000 1.152 98 A CA 1.567 53.655 52.037 0.085 0.000 0.716 98 A CB -1.413 17.784 19.000 0.329 0.000 0.794 98 A HN 0.317 nan 8.150 nan 0.000 0.465 99 G N -0.747 108.002 108.800 -0.085 0.000 2.777 99 G HA2 0.301 4.270 3.960 0.015 0.000 0.211 99 G HA3 0.301 4.270 3.960 0.015 0.000 0.211 99 G C 0.638 175.573 174.900 0.058 0.000 1.149 99 G CA -0.244 44.762 45.100 -0.157 0.000 0.785 99 G HN 0.401 nan 8.290 nan 0.000 0.536 100 L N 0.077 121.309 121.223 0.015 0.000 2.464 100 L HA 0.390 4.740 4.340 0.015 0.000 0.264 100 L C 0.236 177.110 176.870 0.007 0.000 1.199 100 L CA -0.380 54.404 54.840 -0.094 0.000 0.818 100 L CB 0.641 42.486 42.059 -0.356 0.000 1.102 100 L HN -0.092 nan 8.230 nan 0.000 0.473 101 K N 0.644 120.974 120.400 -0.117 0.000 2.185 101 K HA 0.325 4.654 4.320 0.015 0.000 0.240 101 K C -0.744 175.736 176.600 -0.201 0.000 0.983 101 K CA -0.793 55.469 56.287 -0.042 0.000 0.873 101 K CB 1.191 33.685 32.500 -0.010 0.000 1.118 101 K HN 0.399 nan 8.250 nan 0.000 0.441 102 K N 0.717 121.098 120.400 -0.030 0.000 2.298 102 K HA 0.256 4.585 4.320 0.015 0.000 0.280 102 K C -0.968 175.607 176.600 -0.041 0.000 1.032 102 K CA -0.068 56.219 56.287 0.000 0.000 0.958 102 K CB 0.371 32.960 32.500 0.148 0.000 0.978 102 K HN 0.432 nan 8.250 nan 0.000 0.472 103 N N 1.916 120.589 118.700 -0.046 0.000 2.549 103 N HA 0.047 4.796 4.740 0.015 0.000 0.281 103 N C -0.217 175.290 175.510 -0.005 0.000 1.084 103 N CA -0.810 52.219 53.050 -0.035 0.000 0.862 103 N CB 1.790 40.241 38.487 -0.060 0.000 1.333 103 N HN 0.709 nan 8.380 nan 0.000 0.523 104 K N -0.462 119.932 120.400 -0.010 0.000 2.211 104 K HA 0.082 4.411 4.320 0.015 0.000 0.203 104 K C -0.178 176.390 176.600 -0.054 0.000 1.050 104 K CA 0.772 57.054 56.287 -0.009 0.000 0.945 104 K CB 0.170 32.664 32.500 -0.010 0.000 0.732 104 K HN 0.154 nan 8.250 nan 0.000 0.451 105 S N 1.268 116.879 115.700 -0.148 0.000 2.530 105 S HA 0.380 4.859 4.470 0.015 0.000 0.322 105 S C -1.057 173.397 174.600 -0.244 0.000 1.085 105 S CA -0.861 57.141 58.200 -0.329 0.000 1.096 105 S CB 2.043 64.741 63.200 -0.837 0.000 0.988 105 S HN 0.061 nan 8.310 nan 0.000 0.466 106 V N 4.067 123.974 119.914 -0.011 0.000 2.357 106 V HA 0.346 4.475 4.120 0.015 0.000 0.281 106 V C -0.044 176.198 176.094 0.247 0.000 1.015 106 V CA -0.555 61.839 62.300 0.157 0.000 0.827 106 V CB 1.577 33.572 31.823 0.287 0.000 1.018 106 V HN 0.865 nan 8.190 nan 0.000 0.432 107 T N 4.265 118.975 114.554 0.260 0.000 2.882 107 T HA 0.588 4.947 4.350 0.015 0.000 0.287 107 T C -0.112 174.612 174.700 0.040 0.000 0.992 107 T CA -0.355 61.871 62.100 0.209 0.000 1.076 107 T CB 1.826 70.829 68.868 0.226 0.000 0.961 107 T HN 0.305 nan 8.240 nan 0.000 0.490 108 V N 4.154 124.049 119.914 -0.032 0.000 2.459 108 V HA 0.501 4.630 4.120 0.015 0.000 0.295 108 V C -0.313 175.651 176.094 -0.217 0.000 1.029 108 V CA -0.835 61.266 62.300 -0.331 0.000 0.874 108 V CB 1.286 32.871 31.823 -0.396 0.000 0.985 108 V HN 0.687 nan 8.190 nan 0.000 0.438 109 L N 3.284 124.332 121.223 -0.292 0.000 2.365 109 L HA 0.587 4.936 4.340 0.015 0.000 0.273 109 L C -0.569 176.187 176.870 -0.190 0.000 1.000 109 L CA -0.644 54.107 54.840 -0.148 0.000 0.819 109 L CB 2.100 44.099 42.059 -0.101 0.000 1.284 109 L HN 0.544 nan 8.230 nan 0.000 0.418 110 D N 2.246 122.611 120.400 -0.059 0.000 2.304 110 D HA 0.322 4.971 4.640 0.015 0.000 0.250 110 D C -0.027 176.285 176.300 0.020 0.000 1.107 110 D CA -0.169 53.817 54.000 -0.024 0.000 0.885 110 D CB 1.877 42.760 40.800 0.137 0.000 1.192 110 D HN 0.285 nan 8.370 nan 0.000 0.436 111 V N 1.951 121.887 119.914 0.038 0.000 2.724 111 V HA 0.497 4.626 4.120 0.015 0.000 0.341 111 V C 1.185 177.358 176.094 0.132 0.000 1.254 111 V CA -0.008 62.354 62.300 0.104 0.000 1.261 111 V CB 0.440 32.348 31.823 0.141 0.000 1.445 111 V HN 0.504 nan 8.190 nan 0.000 0.652 112 G N 0.415 109.273 108.800 0.096 0.000 2.394 112 G HA2 -0.106 3.863 3.960 0.015 0.000 0.215 112 G HA3 -0.106 3.863 3.960 0.015 0.000 0.215 112 G C 0.920 175.913 174.900 0.156 0.000 1.165 112 G CA 1.087 46.234 45.100 0.079 0.000 0.784 112 G HN 0.537 nan 8.290 nan 0.000 0.535 113 D N 0.923 121.431 120.400 0.180 0.000 2.363 113 D HA 0.096 4.745 4.640 0.015 0.000 0.220 113 D C 2.487 178.945 176.300 0.262 0.000 0.994 113 D CA 0.726 54.868 54.000 0.238 0.000 0.890 113 D CB 0.207 41.105 40.800 0.164 0.000 0.906 113 D HN 0.351 nan 8.370 nan 0.000 0.530 114 A N 0.059 123.026 122.820 0.245 0.000 1.975 114 A HA -0.138 4.191 4.320 0.015 0.000 0.215 114 A C 1.994 179.782 177.584 0.340 0.000 1.170 114 A CA 0.357 52.559 52.037 0.275 0.000 0.656 114 A CB -0.676 18.490 19.000 0.278 0.000 0.821 114 A HN 0.228 nan 8.150 nan 0.000 0.449 115 Y N -0.290 120.038 120.300 0.046 0.000 2.151 115 Y HA -0.283 4.276 4.550 0.015 0.000 0.284 115 Y C 1.709 177.452 175.900 -0.261 0.000 1.166 115 Y CA 2.255 60.113 58.100 -0.404 0.000 1.163 115 Y CB -0.350 37.570 38.460 -0.900 0.000 0.974 115 Y HN 0.325 nan 8.280 nan 0.000 0.511 116 F N -1.460 118.598 119.950 0.179 0.000 2.615 116 F HA -0.039 4.497 4.527 0.015 0.000 0.297 116 F C 2.285 178.139 175.800 0.089 0.000 1.124 116 F CA 0.893 58.972 58.000 0.131 0.000 1.451 116 F CB -0.330 38.765 39.000 0.158 0.000 1.103 116 F HN -0.182 nan 8.300 nan 0.000 0.569 117 S N -0.069 115.780 115.700 0.248 0.000 2.653 117 S HA 0.006 4.486 4.470 0.015 0.000 0.233 117 S C 0.525 175.200 174.600 0.125 0.000 0.970 117 S CA 0.242 58.552 58.200 0.184 0.000 0.947 117 S CB -0.506 62.799 63.200 0.175 0.000 0.771 117 S HN -0.080 nan 8.310 nan 0.000 0.538 118 V N 3.706 123.665 119.914 0.076 0.000 2.294 118 V HA 0.282 4.412 4.120 0.015 0.000 0.272 118 V C -2.437 173.673 176.094 0.026 0.000 1.027 118 V CA -2.304 60.008 62.300 0.019 0.000 0.823 118 V CB 0.863 32.653 31.823 -0.054 0.000 1.030 118 V HN 0.055 nan 8.190 nan 0.000 0.457 119 P HA 0.086 nan 4.420 nan 0.000 0.267 119 P C -0.605 176.724 177.300 0.048 0.000 1.200 119 P CA -0.243 62.899 63.100 0.069 0.000 0.772 119 P CB 0.570 32.313 31.700 0.071 0.000 0.855 120 L N 2.894 124.151 121.223 0.056 0.000 2.289 120 L HA 0.365 4.714 4.340 0.015 0.000 0.285 120 L C -0.091 176.814 176.870 0.058 0.000 1.049 120 L CA -0.731 54.127 54.840 0.030 0.000 0.804 120 L CB 0.372 42.438 42.059 0.011 0.000 1.195 120 L HN 0.229 nan 8.230 nan 0.000 0.428 121 D N 2.833 123.271 120.400 0.063 0.000 2.662 121 D HA -0.147 4.502 4.640 0.015 0.000 0.233 121 D C 1.113 177.481 176.300 0.114 0.000 1.129 121 D CA 0.615 54.672 54.000 0.094 0.000 0.851 121 D CB 0.809 41.677 40.800 0.113 0.000 1.152 121 D HN 0.728 nan 8.370 nan 0.000 0.507 122 E N 2.887 123.137 120.200 0.083 0.000 2.065 122 E HA -0.246 4.114 4.350 0.015 0.000 0.201 122 E C 0.887 177.515 176.600 0.046 0.000 1.016 122 E CA 1.925 58.361 56.400 0.060 0.000 0.818 122 E CB -0.060 29.667 29.700 0.045 0.000 0.749 122 E HN 0.558 nan 8.360 nan 0.000 0.453 123 D N -1.176 119.263 120.400 0.066 0.000 2.378 123 D HA -0.115 4.534 4.640 0.015 0.000 0.222 123 D C 1.195 177.503 176.300 0.013 0.000 0.980 123 D CA 0.488 54.508 54.000 0.034 0.000 0.907 123 D CB -0.151 40.693 40.800 0.074 0.000 0.899 123 D HN 0.261 nan 8.370 nan 0.000 0.527 124 F N 0.978 120.887 119.950 -0.069 0.000 2.678 124 F HA 0.147 4.683 4.527 0.015 0.000 0.291 124 F C 2.022 177.723 175.800 -0.164 0.000 1.123 124 F CA -0.088 57.878 58.000 -0.057 0.000 1.395 124 F CB 0.309 39.342 39.000 0.054 0.000 1.121 124 F HN -0.275 nan 8.300 nan 0.000 0.592 125 R N 1.326 121.805 120.500 -0.034 0.000 2.112 125 R HA -0.264 4.085 4.340 0.015 0.000 0.242 125 R C 2.224 178.433 176.300 -0.151 0.000 1.137 125 R CA 2.316 58.387 56.100 -0.048 0.000 0.944 125 R CB -0.910 29.401 30.300 0.017 0.000 0.857 125 R HN 0.382 nan 8.270 nan 0.000 0.435 126 K N 0.037 120.276 120.400 -0.269 0.000 2.173 126 K HA -0.211 4.118 4.320 0.015 0.000 0.207 126 K C 1.414 177.869 176.600 -0.241 0.000 1.046 126 K CA 1.859 58.004 56.287 -0.237 0.000 0.929 126 K CB -0.460 31.867 32.500 -0.288 0.000 0.720 126 K HN 0.238 nan 8.250 nan 0.000 0.453 127 Y N 2.414 122.464 120.300 -0.416 0.000 2.571 127 Y HA -0.046 4.513 4.550 0.015 0.000 0.294 127 Y C 2.187 177.957 175.900 -0.216 0.000 1.141 127 Y CA 1.124 58.881 58.100 -0.571 0.000 1.308 127 Y CB -0.453 37.394 38.460 -1.021 0.000 1.002 127 Y HN 0.361 nan 8.280 nan 0.000 0.551 128 T N -2.736 111.850 114.554 0.054 0.000 3.163 128 T HA 0.511 4.870 4.350 0.015 0.000 0.252 128 T C 0.845 175.854 174.700 0.516 0.000 1.056 128 T CA -0.005 62.291 62.100 0.327 0.000 0.947 128 T CB -0.542 68.489 68.868 0.271 0.000 1.016 128 T HN 0.179 nan 8.240 nan 0.000 0.554 129 A N 1.865 124.884 122.820 0.331 0.000 2.540 129 A HA 0.533 4.862 4.320 0.015 0.000 0.239 129 A C -0.063 177.737 177.584 0.360 0.000 1.061 129 A CA -0.371 51.830 52.037 0.274 0.000 0.758 129 A CB -0.539 18.560 19.000 0.165 0.000 0.991 129 A HN 0.828 nan 8.150 nan 0.000 0.502 130 F N -0.641 119.388 119.950 0.131 0.000 2.626 130 F HA 0.803 5.339 4.527 0.015 0.000 0.311 130 F C -0.433 175.399 175.800 0.054 0.000 1.088 130 F CA -0.772 57.268 58.000 0.066 0.000 0.949 130 F CB 1.491 40.518 39.000 0.045 0.000 1.322 130 F HN 0.357 nan 8.300 nan 0.000 0.461 131 T N 2.924 117.563 114.554 0.142 0.000 2.841 131 T HA 0.531 4.890 4.350 0.015 0.000 0.285 131 T C -0.449 174.305 174.700 0.091 0.000 0.991 131 T CA -0.410 61.699 62.100 0.016 0.000 0.966 131 T CB 1.455 70.309 68.868 -0.023 0.000 0.962 131 T HN 0.604 nan 8.240 nan 0.000 0.438 132 I N 4.768 125.383 120.570 0.075 0.000 2.322 132 I HA 0.231 4.411 4.170 0.015 0.000 0.292 132 I C -2.107 174.019 176.117 0.015 0.000 1.060 132 I CA -2.268 59.079 61.300 0.079 0.000 1.309 132 I CB 0.754 38.817 38.000 0.105 0.000 1.415 132 I HN 0.277 nan 8.210 nan 0.000 0.492 133 P HA -0.031 nan 4.420 nan 0.000 0.269 133 P C -0.392 176.899 177.300 -0.014 0.000 1.211 133 P CA -0.044 63.051 63.100 -0.008 0.000 0.781 133 P CB 0.459 32.159 31.700 -0.001 0.000 0.877 134 S N 1.252 116.942 115.700 -0.016 0.000 2.617 134 S HA 0.418 4.897 4.470 0.015 0.000 0.283 134 S C 0.279 174.869 174.600 -0.018 0.000 1.189 134 S CA -0.842 57.346 58.200 -0.021 0.000 1.036 134 S CB 0.330 63.516 63.200 -0.025 0.000 1.014 134 S HN 0.180 nan 8.310 nan 0.000 0.522 135 I N 3.176 123.733 120.570 -0.021 0.000 2.828 135 I HA -0.022 4.158 4.170 0.015 0.000 0.292 135 I C 0.743 176.852 176.117 -0.014 0.000 1.206 135 I CA 0.805 62.093 61.300 -0.020 0.000 1.420 135 I CB -1.343 36.645 38.000 -0.021 0.000 1.368 135 I HN 0.835 nan 8.210 nan 0.000 0.556 136 N N 4.804 123.498 118.700 -0.010 0.000 2.815 136 N HA -0.244 4.505 4.740 0.015 0.000 0.247 136 N C 0.175 175.683 175.510 -0.003 0.000 1.030 136 N CA 1.035 54.082 53.050 -0.006 0.000 0.881 136 N CB -1.076 37.407 38.487 -0.007 0.000 1.134 136 N HN 0.766 nan 8.380 nan 0.000 0.582 137 N N -0.443 118.255 118.700 -0.004 0.000 2.721 137 N HA -0.208 4.541 4.740 0.015 0.000 0.249 137 N C -0.007 175.499 175.510 -0.007 0.000 1.072 137 N CA 1.339 54.388 53.050 -0.003 0.000 0.710 137 N CB -1.172 37.319 38.487 0.006 0.000 0.993 137 N HN 0.673 nan 8.380 nan 0.000 0.547 138 E N -0.607 119.586 120.200 -0.011 0.000 2.498 138 E HA 0.045 4.404 4.350 0.015 0.000 0.203 138 E C 0.503 177.092 176.600 -0.018 0.000 1.013 138 E CA 0.505 56.897 56.400 -0.012 0.000 0.927 138 E CB 0.569 30.262 29.700 -0.011 0.000 1.012 138 E HN 0.561 nan 8.360 nan 0.000 0.482 139 T N -0.947 113.594 114.554 -0.021 0.000 2.896 139 T HA 0.392 4.751 4.350 0.015 0.000 0.297 139 T C -2.892 171.788 174.700 -0.033 0.000 1.108 139 T CA -2.172 59.911 62.100 -0.028 0.000 1.004 139 T CB 1.919 70.768 68.868 -0.032 0.000 1.159 139 T HN -0.250 nan 8.240 nan 0.000 0.499 140 P HA 0.273 nan 4.420 nan 0.000 0.271 140 P C 0.661 177.926 177.300 -0.058 0.000 1.216 140 P CA 0.061 63.132 63.100 -0.049 0.000 0.771 140 P CB 0.247 31.913 31.700 -0.057 0.000 0.864 141 G N 3.543 112.311 108.800 -0.054 0.000 2.559 141 G HA2 0.149 4.118 3.960 0.015 0.000 0.235 141 G HA3 0.149 4.118 3.960 0.015 0.000 0.235 141 G C 0.289 175.133 174.900 -0.093 0.000 1.266 141 G CA -0.664 44.401 45.100 -0.057 0.000 0.847 141 G HN 0.506 nan 8.290 nan 0.000 0.583 142 I N 1.907 122.418 120.570 -0.099 0.000 2.452 142 I HA 0.138 4.317 4.170 0.015 0.000 0.287 142 I C 0.535 176.498 176.117 -0.257 0.000 1.079 142 I CA -0.230 60.957 61.300 -0.188 0.000 1.387 142 I CB 0.477 38.382 38.000 -0.159 0.000 1.404 142 I HN 0.193 nan 8.210 nan 0.000 0.522 143 R N 6.491 126.787 120.500 -0.340 0.000 2.312 143 R HA 0.528 4.877 4.340 0.015 0.000 0.311 143 R C -1.185 174.801 176.300 -0.524 0.000 1.004 143 R CA -0.568 55.325 56.100 -0.346 0.000 0.902 143 R CB 1.483 31.647 30.300 -0.226 0.000 1.073 143 R HN 0.471 nan 8.270 nan 0.000 0.457 144 Y N 0.249 120.190 120.300 -0.599 0.000 2.634 144 Y HA 0.291 4.850 4.550 0.015 0.000 0.340 144 Y C 0.053 175.693 175.900 -0.435 0.000 1.058 144 Y CA -0.791 56.943 58.100 -0.610 0.000 1.081 144 Y CB 2.415 40.287 38.460 -0.980 0.000 1.295 144 Y HN 0.456 nan 8.280 nan 0.000 0.487 145 Q N -0.021 119.794 119.800 0.025 0.000 2.391 145 Q HA 0.463 4.812 4.340 0.015 0.000 0.279 145 Q C -2.199 173.891 176.000 0.150 0.000 1.028 145 Q CA -1.051 54.841 55.803 0.147 0.000 0.836 145 Q CB 1.891 30.686 28.738 0.094 0.000 1.414 145 Q HN 0.637 nan 8.270 nan 0.000 0.397 146 Y N 1.463 121.895 120.300 0.220 0.000 2.336 146 Y HA 0.196 4.755 4.550 0.015 0.000 0.331 146 Y C 0.918 176.882 175.900 0.106 0.000 1.211 146 Y CA 0.347 58.555 58.100 0.181 0.000 1.346 146 Y CB 0.854 39.414 38.460 0.166 0.000 1.271 146 Y HN 0.731 nan 8.280 nan 0.000 0.538 147 N N 0.668 119.527 118.700 0.266 0.000 2.181 147 N HA 0.102 4.851 4.740 0.015 0.000 0.207 147 N C -0.821 174.805 175.510 0.193 0.000 1.182 147 N CA 0.379 53.534 53.050 0.176 0.000 0.893 147 N CB 1.066 39.629 38.487 0.128 0.000 1.032 147 N HN 0.359 nan 8.380 nan 0.000 0.513 148 V N -2.065 118.022 119.914 0.289 0.000 3.102 148 V HA 0.543 4.672 4.120 0.015 0.000 0.312 148 V C 0.036 176.226 176.094 0.161 0.000 1.135 148 V CA -1.212 61.234 62.300 0.244 0.000 1.022 148 V CB 1.744 33.805 31.823 0.397 0.000 1.056 148 V HN -0.134 nan 8.190 nan 0.000 0.436 149 L N 2.437 123.654 121.223 -0.009 0.000 2.584 149 L HA 0.273 4.622 4.340 0.015 0.000 0.272 149 L C -2.220 174.635 176.870 -0.025 0.000 1.195 149 L CA -0.791 53.995 54.840 -0.091 0.000 0.920 149 L CB 0.014 41.909 42.059 -0.273 0.000 1.173 149 L HN 0.491 nan 8.230 nan 0.000 0.489 150 P HA 0.126 nan 4.420 nan 0.000 0.285 150 P C -0.906 176.420 177.300 0.044 0.000 1.259 150 P CA -0.647 62.284 63.100 -0.282 0.000 0.794 150 P CB 0.730 31.917 31.700 -0.854 0.000 0.940 151 Q N 1.666 121.528 119.800 0.103 0.000 2.364 151 Q HA 0.269 4.618 4.340 0.015 0.000 0.267 151 Q C 1.501 177.588 176.000 0.145 0.000 0.999 151 Q CA 1.063 56.891 55.803 0.042 0.000 0.886 151 Q CB -0.043 28.677 28.738 -0.030 0.000 1.243 151 Q HN 0.903 nan 8.270 nan 0.000 0.415 152 G N 1.310 110.175 108.800 0.108 0.000 2.199 152 G HA2 -0.264 3.705 3.960 0.015 0.000 0.254 152 G HA3 -0.264 3.705 3.960 0.015 0.000 0.254 152 G C -0.432 174.608 174.900 0.233 0.000 0.982 152 G CA 0.136 45.343 45.100 0.178 0.000 0.632 152 G HN 0.600 nan 8.290 nan 0.000 0.529 153 W N 2.119 123.365 121.300 -0.091 0.000 2.315 153 W HA 0.632 5.301 4.660 0.015 0.000 0.316 153 W C 1.336 177.746 176.519 -0.183 0.000 1.211 153 W CA -0.550 56.635 57.345 -0.266 0.000 1.201 153 W CB 0.922 30.061 29.460 -0.535 0.000 1.184 153 W HN 0.078 nan 8.180 nan 0.000 0.544 154 K N 2.651 122.558 120.400 -0.822 0.000 2.089 154 K HA -0.181 4.148 4.320 0.015 0.000 0.210 154 K C 1.648 177.581 176.600 -1.111 0.000 1.048 154 K CA 2.038 57.852 56.287 -0.789 0.000 0.926 154 K CB -0.605 31.563 32.500 -0.553 0.000 0.714 154 K HN 0.737 nan 8.250 nan 0.000 0.448 155 G N -0.767 106.758 108.800 -2.125 0.000 2.985 155 G HA2 -0.032 3.937 3.960 0.015 0.000 0.209 155 G HA3 -0.032 3.937 3.960 0.015 0.000 0.209 155 G C 1.092 175.352 174.900 -1.067 0.000 1.165 155 G CA 0.053 43.853 45.100 -2.166 0.000 0.776 155 G HN 0.216 nan 8.290 nan 0.000 0.541 156 S N 1.655 117.028 115.700 -0.545 0.000 2.345 156 S HA -0.058 4.422 4.470 0.015 0.000 0.220 156 S C 0.093 174.640 174.600 -0.088 0.000 1.031 156 S CA 1.266 59.389 58.200 -0.127 0.000 0.996 156 S CB -0.615 62.651 63.200 0.109 0.000 0.882 156 S HN 0.276 nan 8.310 nan 0.000 0.445 157 P HA -0.079 nan 4.420 nan 0.000 0.214 157 P C 1.501 178.783 177.300 -0.030 0.000 1.163 157 P CA 1.580 64.672 63.100 -0.014 0.000 0.889 157 P CB -0.145 31.508 31.700 -0.077 0.000 0.790 158 A N -0.750 121.967 122.820 -0.171 0.000 1.877 158 A HA -0.182 4.148 4.320 0.015 0.000 0.216 158 A C 2.233 179.763 177.584 -0.091 0.000 1.186 158 A CA 1.645 53.603 52.037 -0.132 0.000 0.620 158 A CB -1.681 17.216 19.000 -0.172 0.000 0.822 158 A HN 0.118 nan 8.150 nan 0.000 0.443 159 I N -1.973 118.498 120.570 -0.164 0.000 2.394 159 I HA -0.182 3.997 4.170 0.015 0.000 0.251 159 I C 2.325 178.415 176.117 -0.044 0.000 1.136 159 I CA 1.268 62.516 61.300 -0.087 0.000 1.425 159 I CB -0.276 37.664 38.000 -0.100 0.000 1.079 159 I HN 0.487 nan 8.210 nan 0.000 0.425 160 F N 1.688 121.529 119.950 -0.182 0.000 2.128 160 F HA -0.227 4.309 4.527 0.015 0.000 0.295 160 F C 2.657 178.399 175.800 -0.097 0.000 1.100 160 F CA 1.548 59.437 58.000 -0.185 0.000 1.260 160 F CB -0.110 38.780 39.000 -0.183 0.000 1.009 160 F HN -0.022 nan 8.300 nan 0.000 0.476 161 Q N 0.036 119.762 119.800 -0.123 0.000 2.061 161 Q HA -0.225 4.124 4.340 0.015 0.000 0.204 161 Q C 2.458 178.341 176.000 -0.194 0.000 0.984 161 Q CA 2.190 57.880 55.803 -0.189 0.000 0.846 161 Q CB -0.494 28.228 28.738 -0.026 0.000 0.902 161 Q HN 0.553 nan 8.270 nan 0.000 0.421 162 S N -0.095 115.539 115.700 -0.110 0.000 2.399 162 S HA -0.105 4.374 4.470 0.015 0.000 0.231 162 S C 2.052 176.569 174.600 -0.139 0.000 1.022 162 S CA 1.378 59.532 58.200 -0.077 0.000 0.983 162 S CB -0.172 63.025 63.200 -0.006 0.000 0.803 162 S HN 0.167 nan 8.310 nan 0.000 0.480 163 S N 1.394 116.976 115.700 -0.196 0.000 2.371 163 S HA 0.091 4.570 4.470 0.015 0.000 0.224 163 S C 1.791 176.186 174.600 -0.341 0.000 1.029 163 S CA 1.317 59.380 58.200 -0.228 0.000 0.978 163 S CB -0.451 62.633 63.200 -0.193 0.000 0.833 163 S HN 0.549 nan 8.310 nan 0.000 0.466 164 M N 1.941 121.258 119.600 -0.471 0.000 2.175 164 M HA -0.051 4.438 4.480 0.015 0.000 0.264 164 M C 1.957 178.066 176.300 -0.319 0.000 1.063 164 M CA 1.559 56.568 55.300 -0.486 0.000 1.119 164 M CB -1.123 31.062 32.600 -0.692 0.000 1.377 164 M HN 0.140 nan 8.290 nan 0.000 0.415 165 T N 0.201 114.610 114.554 -0.241 0.000 2.737 165 T HA -0.169 4.190 4.350 0.015 0.000 0.265 165 T C 1.792 176.411 174.700 -0.134 0.000 1.038 165 T CA 1.723 63.736 62.100 -0.145 0.000 1.144 165 T CB -0.270 68.544 68.868 -0.089 0.000 0.866 165 T HN 0.447 nan 8.240 nan 0.000 0.434 166 K N 0.509 120.818 120.400 -0.152 0.000 2.103 166 K HA -0.055 4.274 4.320 0.015 0.000 0.207 166 K C 2.156 178.644 176.600 -0.187 0.000 1.048 166 K CA 1.245 57.456 56.287 -0.127 0.000 0.930 166 K CB -0.258 32.174 32.500 -0.114 0.000 0.716 166 K HN 0.328 nan 8.250 nan 0.000 0.444 167 I N 0.652 120.999 120.570 -0.372 0.000 2.286 167 I HA -0.242 3.937 4.170 0.015 0.000 0.245 167 I C 2.021 177.998 176.117 -0.233 0.000 1.104 167 I CA 0.831 61.727 61.300 -0.674 0.000 1.397 167 I CB -0.024 37.311 38.000 -1.108 0.000 1.072 167 I HN 0.150 nan 8.210 nan 0.000 0.417 168 L N 0.197 121.336 121.223 -0.140 0.000 2.217 168 L HA -0.181 4.168 4.340 0.015 0.000 0.211 168 L C 2.383 179.292 176.870 0.065 0.000 1.107 168 L CA 0.801 55.645 54.840 0.008 0.000 0.783 168 L CB -0.486 41.549 42.059 -0.039 0.000 0.919 168 L HN 0.224 nan 8.230 nan 0.000 0.442 169 E N 0.823 121.034 120.200 0.018 0.000 2.082 169 E HA -0.258 4.101 4.350 0.015 0.000 0.215 169 E C -0.638 175.990 176.600 0.047 0.000 1.048 169 E CA 2.616 59.032 56.400 0.027 0.000 0.869 169 E CB -0.947 28.762 29.700 0.015 0.000 0.773 169 E HN 0.301 nan 8.360 nan 0.000 0.466 170 P HA -0.166 nan 4.420 nan 0.000 0.219 170 P C 1.340 178.625 177.300 -0.025 0.000 1.146 170 P CA 1.205 64.350 63.100 0.075 0.000 0.808 170 P CB -0.171 31.649 31.700 0.200 0.000 0.779 171 F N 1.419 121.230 119.950 -0.230 0.000 2.128 171 F HA 0.051 4.588 4.527 0.015 0.000 0.295 171 F C 2.502 178.208 175.800 -0.156 0.000 1.100 171 F CA 1.488 59.288 58.000 -0.333 0.000 1.260 171 F CB -0.814 37.872 39.000 -0.524 0.000 1.009 171 F HN -0.093 nan 8.300 nan 0.000 0.476 172 A N 0.568 123.407 122.820 0.032 0.000 1.883 172 A HA -0.158 4.171 4.320 0.015 0.000 0.217 172 A C 2.384 179.908 177.584 -0.100 0.000 1.186 172 A CA 2.026 54.054 52.037 -0.015 0.000 0.624 172 A CB -1.642 17.378 19.000 0.035 0.000 0.822 172 A HN 0.504 nan 8.150 nan 0.000 0.444 173 A N -0.962 121.810 122.820 -0.080 0.000 1.978 173 A HA -0.198 4.131 4.320 0.015 0.000 0.220 173 A C 2.003 179.519 177.584 -0.114 0.000 1.170 173 A CA 1.669 53.661 52.037 -0.074 0.000 0.636 173 A CB -0.440 18.535 19.000 -0.041 0.000 0.810 173 A HN 0.683 nan 8.150 nan 0.000 0.448 174 Q N -0.594 119.095 119.800 -0.185 0.000 2.360 174 Q HA 0.127 4.477 4.340 0.015 0.000 0.202 174 Q C -0.533 175.302 176.000 -0.276 0.000 0.915 174 Q CA -0.019 55.661 55.803 -0.205 0.000 0.943 174 Q CB 0.333 28.949 28.738 -0.204 0.000 1.064 174 Q HN 0.509 nan 8.270 nan 0.000 0.511 175 N N 1.141 119.645 118.700 -0.327 0.000 2.765 175 N HA 0.119 4.868 4.740 0.015 0.000 0.277 175 N C -2.270 173.143 175.510 -0.162 0.000 1.750 175 N CA -0.876 51.991 53.050 -0.305 0.000 0.827 175 N CB 1.300 39.456 38.487 -0.552 0.000 1.200 175 N HN 0.088 nan 8.380 nan 0.000 0.494 176 P HA -0.095 nan 4.420 nan 0.000 0.228 176 P C 0.202 177.478 177.300 -0.039 0.000 1.151 176 P CA 1.070 64.133 63.100 -0.062 0.000 0.770 176 P CB 0.179 31.848 31.700 -0.052 0.000 0.786 177 D N -0.010 120.367 120.400 -0.039 0.000 2.491 177 D HA 0.137 4.786 4.640 0.015 0.000 0.228 177 D C 0.711 177.018 176.300 0.012 0.000 1.183 177 D CA -0.749 53.244 54.000 -0.012 0.000 0.827 177 D CB -0.886 39.909 40.800 -0.008 0.000 0.989 177 D HN 0.305 nan 8.370 nan 0.000 0.494 178 I N -2.697 117.881 120.570 0.013 0.000 2.894 178 I HA 0.710 4.889 4.170 0.015 0.000 0.302 178 I C -1.116 175.024 176.117 0.038 0.000 1.188 178 I CA -1.520 59.812 61.300 0.053 0.000 1.014 178 I CB 2.524 40.587 38.000 0.105 0.000 1.242 178 I HN -0.166 nan 8.210 nan 0.000 0.430 179 V N 2.693 122.630 119.914 0.037 0.000 2.769 179 V HA 0.727 4.856 4.120 0.015 0.000 0.312 179 V C -0.552 175.553 176.094 0.019 0.000 1.061 179 V CA -0.621 61.683 62.300 0.007 0.000 0.931 179 V CB 1.732 33.531 31.823 -0.040 0.000 1.010 179 V HN 0.759 nan 8.190 nan 0.000 0.433 180 I N 3.111 123.686 120.570 0.008 0.000 2.582 180 I HA 0.668 4.847 4.170 0.015 0.000 0.292 180 I C -0.748 175.364 176.117 -0.009 0.000 1.066 180 I CA -0.427 60.880 61.300 0.013 0.000 1.053 180 I CB 2.040 40.056 38.000 0.028 0.000 1.241 180 I HN 0.937 nan 8.210 nan 0.000 0.421 181 C N 5.399 124.702 119.300 0.006 0.000 2.481 181 C HA 0.495 4.964 4.460 0.015 0.000 0.324 181 C C -0.677 174.384 174.990 0.117 0.000 1.170 181 C CA -0.340 58.679 59.018 0.003 0.000 1.361 181 C CB 1.394 29.045 27.740 -0.148 0.000 1.977 181 C HN 0.870 nan 8.230 nan 0.000 0.459 182 Q N 3.588 123.465 119.800 0.129 0.000 2.296 182 Q HA 0.444 4.793 4.340 0.015 0.000 0.257 182 Q C -1.428 174.774 176.000 0.337 0.000 0.942 182 Q CA 0.004 55.925 55.803 0.198 0.000 0.939 182 Q CB 1.453 30.263 28.738 0.121 0.000 1.198 182 Q HN 0.734 nan 8.270 nan 0.000 0.429 183 Y N 4.492 124.929 120.300 0.228 0.000 2.317 183 Y HA 0.332 4.891 4.550 0.015 0.000 0.329 183 Y C -0.456 175.580 175.900 0.226 0.000 1.101 183 Y CA -0.704 57.545 58.100 0.247 0.000 1.228 183 Y CB 0.315 38.936 38.460 0.268 0.000 1.123 183 Y HN 0.910 nan 8.280 nan 0.000 0.457 184 M N 1.511 121.059 119.600 -0.087 0.000 7.319 184 M HA -0.314 4.175 4.480 0.015 0.000 0.182 184 M C 0.095 176.380 176.300 -0.025 0.000 0.480 184 M CA 2.095 57.295 55.300 -0.167 0.000 1.311 184 M CB -0.553 31.829 32.600 -0.364 0.000 0.421 184 M HN 0.635 nan 8.290 nan 0.000 0.539 185 D N 1.804 122.167 120.400 -0.062 0.000 2.395 185 D HA 0.119 4.768 4.640 0.015 0.000 0.250 185 D C -0.596 175.696 176.300 -0.013 0.000 1.203 185 D CA 0.704 54.691 54.000 -0.021 0.000 0.872 185 D CB -0.607 40.171 40.800 -0.037 0.000 0.941 185 D HN 0.313 nan 8.370 nan 0.000 0.504 186 D N 0.209 120.609 120.400 0.000 0.000 2.547 186 D HA 0.396 5.046 4.640 0.015 0.000 0.231 186 D C -0.056 176.229 176.300 -0.024 0.000 1.099 186 D CA -0.540 53.387 54.000 -0.121 0.000 0.901 186 D CB 2.432 43.015 40.800 -0.361 0.000 1.478 186 D HN -0.101 nan 8.370 nan 0.000 0.471 187 L N 1.570 122.688 121.223 -0.175 0.000 2.349 187 L HA 0.356 4.705 4.340 0.015 0.000 0.278 187 L C -1.249 175.493 176.870 -0.214 0.000 0.996 187 L CA -0.815 53.983 54.840 -0.070 0.000 0.825 187 L CB 1.142 43.159 42.059 -0.071 0.000 1.243 187 L HN 0.241 nan 8.230 nan 0.000 0.412 188 Y N 2.666 122.895 120.300 -0.118 0.000 2.335 188 Y HA 0.454 5.014 4.550 0.015 0.000 0.339 188 Y C 0.035 175.868 175.900 -0.113 0.000 0.987 188 Y CA -0.784 57.213 58.100 -0.173 0.000 1.140 188 Y CB 1.801 40.063 38.460 -0.331 0.000 1.173 188 Y HN 0.133 nan 8.280 nan 0.000 0.486 189 V N 3.442 123.386 119.914 0.050 0.000 2.378 189 V HA 0.782 4.911 4.120 0.015 0.000 0.288 189 V C 0.303 176.487 176.094 0.149 0.000 1.016 189 V CA -0.756 61.592 62.300 0.079 0.000 0.840 189 V CB 1.193 33.051 31.823 0.057 0.000 0.994 189 V HN 0.921 nan 8.190 nan 0.000 0.431 190 G N 2.849 111.711 108.800 0.102 0.000 2.473 190 G HA2 0.843 4.812 3.960 0.015 0.000 0.321 190 G HA3 0.843 4.812 3.960 0.015 0.000 0.321 190 G C -0.560 174.401 174.900 0.101 0.000 1.200 190 G CA -0.105 45.050 45.100 0.091 0.000 0.963 190 G HN 1.039 nan 8.290 nan 0.000 0.483 191 S N -1.095 114.647 115.700 0.071 0.000 2.636 191 S HA 0.505 4.984 4.470 0.015 0.000 0.268 191 S C -1.165 173.438 174.600 0.005 0.000 1.159 191 S CA -0.593 57.652 58.200 0.075 0.000 0.815 191 S CB 2.058 65.377 63.200 0.198 0.000 1.130 191 S HN 0.367 nan 8.310 nan 0.000 0.471 192 D N 0.108 120.517 120.400 0.015 0.000 2.623 192 D HA 0.435 5.084 4.640 0.015 0.000 0.252 192 D C -0.270 176.036 176.300 0.011 0.000 1.294 192 D CA -0.204 53.794 54.000 -0.003 0.000 0.824 192 D CB -0.076 40.723 40.800 -0.002 0.000 1.070 192 D HN 0.530 nan 8.370 nan 0.000 0.487 193 L N 0.675 121.920 121.223 0.038 0.000 2.439 193 L HA 0.292 4.641 4.340 0.015 0.000 0.261 193 L C 0.960 177.860 176.870 0.051 0.000 1.153 193 L CA -0.824 54.050 54.840 0.057 0.000 0.808 193 L CB 0.620 42.741 42.059 0.103 0.000 1.126 193 L HN -0.081 nan 8.230 nan 0.000 0.460 194 E N 1.251 121.480 120.200 0.050 0.000 2.465 194 E HA -0.090 4.269 4.350 0.015 0.000 0.260 194 E C 0.928 177.575 176.600 0.077 0.000 0.980 194 E CA 0.115 56.542 56.400 0.045 0.000 0.927 194 E CB 0.665 30.389 29.700 0.040 0.000 0.934 194 E HN 0.413 nan 8.360 nan 0.000 0.459 195 I N 3.739 124.346 120.570 0.062 0.000 2.707 195 I HA -0.252 3.927 4.170 0.015 0.000 0.266 195 I C 1.662 177.862 176.117 0.139 0.000 1.215 195 I CA 1.833 63.194 61.300 0.101 0.000 1.442 195 I CB -0.270 37.768 38.000 0.063 0.000 1.108 195 I HN 0.610 nan 8.210 nan 0.000 0.464 196 G N -1.017 107.841 108.800 0.098 0.000 2.473 196 G HA2 -0.165 3.804 3.960 0.015 0.000 0.212 196 G HA3 -0.165 3.804 3.960 0.015 0.000 0.212 196 G C 1.361 176.311 174.900 0.084 0.000 1.211 196 G CA 0.289 45.437 45.100 0.079 0.000 0.813 196 G HN 0.493 nan 8.290 nan 0.000 0.541 197 Q N -0.413 119.436 119.800 0.082 0.000 2.439 197 Q HA -0.111 4.239 4.340 0.015 0.000 0.211 197 Q C 2.045 178.102 176.000 0.095 0.000 0.978 197 Q CA 1.181 57.027 55.803 0.071 0.000 0.897 197 Q CB -0.102 28.672 28.738 0.059 0.000 0.956 197 Q HN 0.765 nan 8.270 nan 0.000 0.483 198 H N 0.669 119.763 119.070 0.039 0.000 2.384 198 H HA 0.078 4.644 4.556 0.015 0.000 0.300 198 H C 1.925 177.287 175.328 0.056 0.000 1.057 198 H CA 0.991 57.068 56.048 0.048 0.000 1.370 198 H CB 0.375 30.165 29.762 0.046 0.000 1.417 198 H HN -0.052 nan 8.280 nan 0.000 0.527 199 R N -0.143 120.339 120.500 -0.030 0.000 2.092 199 R HA -0.061 4.288 4.340 0.015 0.000 0.231 199 R C 2.091 178.354 176.300 -0.061 0.000 1.119 199 R CA 1.431 57.490 56.100 -0.069 0.000 0.970 199 R CB -0.705 29.619 30.300 0.039 0.000 0.864 199 R HN 0.399 nan 8.270 nan 0.000 0.440 200 T N 1.776 116.321 114.554 -0.015 0.000 2.622 200 T HA -0.118 4.241 4.350 0.015 0.000 0.266 200 T C 1.790 176.497 174.700 0.012 0.000 1.047 200 T CA 1.205 63.310 62.100 0.009 0.000 1.159 200 T CB -0.049 68.834 68.868 0.025 0.000 0.863 200 T HN 0.203 nan 8.240 nan 0.000 0.422 201 K N 0.663 121.065 120.400 0.003 0.000 2.113 201 K HA -0.084 4.245 4.320 0.015 0.000 0.208 201 K C 2.184 178.819 176.600 0.059 0.000 1.047 201 K CA 1.005 57.333 56.287 0.068 0.000 0.928 201 K CB -0.401 32.127 32.500 0.047 0.000 0.716 201 K HN 0.335 nan 8.250 nan 0.000 0.446 202 I N 1.521 122.025 120.570 -0.110 0.000 2.286 202 I HA -0.181 3.998 4.170 0.015 0.000 0.245 202 I C 2.121 178.199 176.117 -0.064 0.000 1.104 202 I CA 1.200 62.425 61.300 -0.126 0.000 1.397 202 I CB -0.911 36.981 38.000 -0.180 0.000 1.072 202 I HN 0.142 nan 8.210 nan 0.000 0.417 203 E N 1.002 121.186 120.200 -0.028 0.000 2.153 203 E HA -0.205 4.154 4.350 0.015 0.000 0.194 203 E C 2.023 178.641 176.600 0.030 0.000 0.988 203 E CA 0.995 57.396 56.400 0.002 0.000 0.811 203 E CB -0.136 29.573 29.700 0.014 0.000 0.746 203 E HN 0.589 nan 8.360 nan 0.000 0.466 204 E N 0.440 120.688 120.200 0.080 0.000 2.107 204 E HA -0.142 4.218 4.350 0.015 0.000 0.191 204 E C 2.121 178.777 176.600 0.095 0.000 0.982 204 E CA 0.421 56.925 56.400 0.174 0.000 0.809 204 E CB -0.124 29.757 29.700 0.302 0.000 0.756 204 E HN 0.051 nan 8.360 nan 0.000 0.459 205 L N 1.718 122.827 121.223 -0.190 0.000 2.017 205 L HA -0.179 4.171 4.340 0.015 0.000 0.208 205 L C 2.070 178.795 176.870 -0.241 0.000 1.073 205 L CA 1.762 56.175 54.840 -0.711 0.000 0.745 205 L CB -0.279 41.331 42.059 -0.749 0.000 0.894 205 L HN -0.077 nan 8.230 nan 0.000 0.432 206 R N -0.830 119.602 120.500 -0.114 0.000 2.081 206 R HA -0.206 4.144 4.340 0.015 0.000 0.235 206 R C 2.336 178.647 176.300 0.018 0.000 1.131 206 R CA 1.704 57.783 56.100 -0.036 0.000 0.960 206 R CB -0.529 29.760 30.300 -0.019 0.000 0.856 206 R HN 0.592 nan 8.270 nan 0.000 0.436 207 Q N 0.029 119.855 119.800 0.043 0.000 2.084 207 Q HA -0.242 4.107 4.340 0.015 0.000 0.202 207 Q C 2.010 178.076 176.000 0.111 0.000 0.978 207 Q CA 1.832 57.679 55.803 0.072 0.000 0.844 207 Q CB -0.062 28.729 28.738 0.089 0.000 0.898 207 Q HN 0.443 nan 8.270 nan 0.000 0.426 208 H N -0.023 119.080 119.070 0.055 0.000 2.353 208 H HA -0.068 4.497 4.556 0.015 0.000 0.300 208 H C 1.806 177.268 175.328 0.223 0.000 1.090 208 H CA 1.732 57.864 56.048 0.141 0.000 1.327 208 H CB -0.118 29.738 29.762 0.156 0.000 1.383 208 H HN 0.228 nan 8.280 nan 0.000 0.508 209 L N -0.465 120.838 121.223 0.133 0.000 2.201 209 L HA -0.107 4.242 4.340 0.015 0.000 0.212 209 L C 2.164 179.129 176.870 0.158 0.000 1.105 209 L CA 0.325 55.252 54.840 0.145 0.000 0.775 209 L CB -0.264 41.831 42.059 0.060 0.000 0.913 209 L HN 0.309 nan 8.230 nan 0.000 0.440 210 L N 0.430 121.700 121.223 0.078 0.000 2.127 210 L HA -0.212 4.137 4.340 0.015 0.000 0.211 210 L C 2.687 179.555 176.870 -0.003 0.000 1.089 210 L CA 1.579 56.445 54.840 0.044 0.000 0.757 210 L CB -0.709 41.362 42.059 0.021 0.000 0.899 210 L HN 0.189 nan 8.230 nan 0.000 0.434 211 R N -1.325 119.123 120.500 -0.087 0.000 2.170 211 R HA -0.221 4.128 4.340 0.015 0.000 0.242 211 R C 1.248 177.294 176.300 -0.423 0.000 1.145 211 R CA 1.583 57.479 56.100 -0.341 0.000 0.984 211 R CB -0.284 29.619 30.300 -0.662 0.000 0.869 211 R HN 0.490 nan 8.270 nan 0.000 0.455 212 W N 0.041 121.287 121.300 -0.090 0.000 3.123 212 W HA 0.291 4.960 4.660 0.015 0.000 0.383 212 W C 0.633 177.139 176.519 -0.020 0.000 1.102 212 W CA 0.329 57.642 57.345 -0.053 0.000 1.865 212 W CB 0.641 30.064 29.460 -0.062 0.000 1.111 212 W HN 0.460 nan 8.180 nan 0.000 0.621 213 G N 1.741 110.614 108.800 0.122 0.000 2.160 213 G HA2 -0.306 3.663 3.960 0.015 0.000 0.251 213 G HA3 -0.306 3.663 3.960 0.015 0.000 0.251 213 G C -0.147 174.822 174.900 0.115 0.000 1.008 213 G CA -0.124 45.033 45.100 0.094 0.000 0.724 213 G HN 0.167 nan 8.290 nan 0.000 0.514 214 L N 1.779 123.084 121.223 0.137 0.000 2.257 214 L HA 0.551 4.900 4.340 0.015 0.000 0.290 214 L C 0.786 177.707 176.870 0.085 0.000 1.044 214 L CA -0.245 54.666 54.840 0.117 0.000 0.810 214 L CB 1.312 43.442 42.059 0.118 0.000 1.193 214 L HN 0.308 nan 8.230 nan 0.000 0.425 215 T N -1.220 113.381 114.554 0.078 0.000 2.824 215 T HA 0.537 4.896 4.350 0.015 0.000 0.280 215 T C 0.085 174.820 174.700 0.058 0.000 0.995 215 T CA -0.762 61.374 62.100 0.059 0.000 1.009 215 T CB 1.663 70.563 68.868 0.053 0.000 0.955 215 T HN 0.581 nan 8.240 nan 0.000 0.452 216 T N 0.469 115.049 114.554 0.044 0.000 2.772 216 T HA 0.536 4.895 4.350 0.015 0.000 0.288 216 T C -2.879 171.847 174.700 0.044 0.000 0.994 216 T CA -2.174 59.951 62.100 0.043 0.000 0.951 216 T CB 0.514 69.394 68.868 0.020 0.000 0.933 216 T HN 0.355 nan 8.240 nan 0.000 0.447 217 P HA -0.007 nan 4.420 nan 0.000 0.261 217 P C 0.157 177.485 177.300 0.047 0.000 1.165 217 P CA 0.066 63.196 63.100 0.049 0.000 0.759 217 P CB 0.311 32.045 31.700 0.056 0.000 0.772 218 D N 3.865 124.287 120.400 0.036 0.000 2.536 218 D HA -0.088 4.561 4.640 0.015 0.000 0.260 218 D C -0.247 176.078 176.300 0.043 0.000 1.270 218 D CA 0.848 54.868 54.000 0.033 0.000 0.934 218 D CB 0.122 40.938 40.800 0.027 0.000 1.129 218 D HN 0.035 nan 8.370 nan 0.000 0.533 219 K N 3.472 123.903 120.400 0.053 0.000 2.323 219 K HA 0.308 4.637 4.320 0.015 0.000 0.259 219 K C -0.205 176.447 176.600 0.087 0.000 0.947 219 K CA -0.608 55.728 56.287 0.083 0.000 0.819 219 K CB 1.777 34.367 32.500 0.149 0.000 1.109 219 K HN 0.261 nan 8.250 nan 0.000 0.429 220 K N 2.572 123.027 120.400 0.092 0.000 2.562 220 K HA 0.194 4.523 4.320 0.015 0.000 0.206 220 K C -0.164 176.508 176.600 0.120 0.000 1.033 220 K CA -0.455 55.895 56.287 0.105 0.000 1.029 220 K CB 0.773 33.320 32.500 0.078 0.000 1.393 220 K HN 0.518 nan 8.250 nan 0.000 0.539 221 H N 1.153 120.247 119.070 0.040 0.000 3.025 221 H HA -0.112 4.453 4.556 0.015 0.000 0.365 221 H C 1.017 176.389 175.328 0.073 0.000 1.204 221 H CA 1.024 57.097 56.048 0.042 0.000 1.406 221 H CB 1.059 30.827 29.762 0.011 0.000 1.355 221 H HN 0.443 nan 8.280 nan 0.000 0.610 222 Q N 1.429 121.050 119.800 -0.299 0.000 2.561 222 Q HA -0.043 4.306 4.340 0.015 0.000 0.217 222 Q C -0.674 175.380 176.000 0.091 0.000 0.980 222 Q CA 1.061 56.796 55.803 -0.115 0.000 0.927 222 Q CB 0.122 28.739 28.738 -0.202 0.000 0.980 222 Q HN 0.224 nan 8.270 nan 0.000 0.525 223 K N 1.769 122.325 120.400 0.261 0.000 2.413 223 K HA 0.262 4.591 4.320 0.015 0.000 0.257 223 K C -0.719 176.108 176.600 0.378 0.000 0.946 223 K CA -0.493 56.018 56.287 0.374 0.000 0.823 223 K CB 1.633 34.484 32.500 0.586 0.000 1.109 223 K HN 0.204 nan 8.250 nan 0.000 0.427 224 E N 2.741 123.038 120.200 0.162 0.000 2.383 224 E HA 0.462 4.821 4.350 0.015 0.000 0.275 224 E C -2.901 173.447 176.600 -0.419 0.000 0.918 224 E CA -2.416 53.970 56.400 -0.023 0.000 0.764 224 E CB 1.010 30.720 29.700 0.018 0.000 1.252 224 E HN 0.047 nan 8.360 nan 0.000 0.449 225 P HA 0.004 nan 4.420 nan 0.000 0.264 225 P C -2.261 174.806 177.300 -0.389 0.000 1.156 225 P CA 0.015 62.670 63.100 -0.742 0.000 0.756 225 P CB -0.138 31.330 31.700 -0.386 0.000 0.764 226 P HA 0.254 nan 4.420 nan 0.000 0.288 226 P C -0.938 176.136 177.300 -0.376 0.000 1.267 226 P CA -0.347 62.414 63.100 -0.564 0.000 0.815 226 P CB 0.768 31.972 31.700 -0.828 0.000 0.989 227 F N 1.607 121.552 119.950 -0.008 0.000 2.396 227 F HA 0.291 4.827 4.527 0.015 0.000 0.343 227 F C 0.971 176.858 175.800 0.144 0.000 1.104 227 F CA -0.767 57.284 58.000 0.085 0.000 1.161 227 F CB 0.696 39.712 39.000 0.026 0.000 1.146 227 F HN -0.037 nan 8.300 nan 0.000 0.522 228 L N 3.255 124.717 121.223 0.397 0.000 2.255 228 L HA 0.278 4.627 4.340 0.015 0.000 0.289 228 L C -1.214 175.910 176.870 0.424 0.000 1.046 228 L CA -0.370 54.681 54.840 0.352 0.000 0.816 228 L CB 0.664 42.887 42.059 0.274 0.000 1.197 228 L HN 0.721 nan 8.230 nan 0.000 0.427 229 W N 6.916 128.291 121.300 0.125 0.000 2.968 229 W HA 0.405 5.074 4.660 0.015 0.000 0.337 229 W C -0.030 176.517 176.519 0.047 0.000 1.060 229 W CA -0.725 56.554 57.345 -0.110 0.000 1.240 229 W CB 1.204 30.431 29.460 -0.388 0.000 1.370 229 W HN 0.405 nan 8.180 nan 0.000 0.459 230 M N 5.590 124.862 119.600 -0.547 0.000 2.503 230 M HA -0.232 4.257 4.480 0.015 0.000 0.199 230 M C 1.105 177.270 176.300 -0.225 0.000 0.466 230 M CA 1.919 56.889 55.300 -0.551 0.000 0.510 230 M CB -2.331 29.567 32.600 -1.170 0.000 1.858 230 M HN 1.530 nan 8.290 nan 0.000 0.799 231 G N -1.782 106.964 108.800 -0.091 0.000 2.175 231 G HA2 -0.292 3.677 3.960 0.015 0.000 0.244 231 G HA3 -0.292 3.677 3.960 0.015 0.000 0.244 231 G C -0.190 174.845 174.900 0.226 0.000 0.982 231 G CA 0.483 45.544 45.100 -0.064 0.000 0.641 231 G HN 0.581 nan 8.290 nan 0.000 0.527 232 Y N 0.162 120.712 120.300 0.416 0.000 2.618 232 Y HA 0.705 5.264 4.550 0.015 0.000 0.326 232 Y C 0.719 176.856 175.900 0.395 0.000 1.168 232 Y CA -0.969 57.401 58.100 0.451 0.000 1.269 232 Y CB 1.065 39.799 38.460 0.457 0.000 1.388 232 Y HN 0.052 nan 8.280 nan 0.000 0.528 233 E N 1.623 122.190 120.200 0.612 0.000 2.220 233 E HA 0.383 4.742 4.350 0.015 0.000 0.256 233 E C -1.586 175.324 176.600 0.516 0.000 0.881 233 E CA -0.380 56.289 56.400 0.448 0.000 0.766 233 E CB 1.365 31.320 29.700 0.425 0.000 1.187 233 E HN 0.389 nan 8.360 nan 0.000 0.419 234 L N 4.332 125.792 121.223 0.396 0.000 2.272 234 L HA 0.416 4.765 4.340 0.015 0.000 0.289 234 L C 0.249 177.277 176.870 0.262 0.000 1.032 234 L CA -0.527 54.578 54.840 0.441 0.000 0.810 234 L CB 0.547 42.803 42.059 0.329 0.000 1.205 234 L HN 0.452 nan 8.230 nan 0.000 0.422 235 H N 2.895 122.168 119.070 0.338 0.000 2.651 235 H HA 0.244 4.809 4.556 0.015 0.000 0.353 235 H C -1.702 173.799 175.328 0.289 0.000 1.178 235 H CA -1.822 54.345 56.048 0.199 0.000 1.224 235 H CB 1.962 31.791 29.762 0.112 0.000 1.702 235 H HN 0.305 nan 8.280 nan 0.000 0.550 236 P HA -0.186 nan 4.420 nan 0.000 0.216 236 P C 0.605 178.130 177.300 0.374 0.000 1.154 236 P CA 1.820 65.073 63.100 0.255 0.000 0.865 236 P CB 0.231 32.013 31.700 0.138 0.000 0.789 237 D N -2.527 118.063 120.400 0.317 0.000 2.582 237 D HA 0.097 4.746 4.640 0.015 0.000 0.246 237 D C 0.131 176.424 176.300 -0.012 0.000 1.334 237 D CA -0.168 53.994 54.000 0.269 0.000 0.805 237 D CB -0.040 40.836 40.800 0.127 0.000 1.087 237 D HN 0.272 nan 8.370 nan 0.000 0.499 238 K N -1.063 119.264 120.400 -0.122 0.000 2.607 238 K HA 0.553 4.883 4.320 0.015 0.000 0.287 238 K C -1.413 175.121 176.600 -0.109 0.000 0.996 238 K CA -1.094 54.981 56.287 -0.353 0.000 0.876 238 K CB 1.533 33.855 32.500 -0.297 0.000 1.496 238 K HN 0.075 nan 8.250 nan 0.000 0.415 239 W N 0.125 121.311 121.300 -0.190 0.000 3.047 239 W HA 0.786 5.455 4.660 0.015 0.000 0.341 239 W C -1.693 174.893 176.519 0.112 0.000 1.225 239 W CA -0.921 56.484 57.345 0.100 0.000 1.150 239 W CB 1.326 30.821 29.460 0.058 0.000 1.470 239 W HN 0.837 nan 8.180 nan 0.000 0.578 240 T N 0.136 114.779 114.554 0.148 0.000 2.700 240 T HA 0.421 4.781 4.350 0.015 0.000 0.307 240 T C -0.976 173.933 174.700 0.349 0.000 1.580 240 T CA -0.199 61.747 62.100 -0.257 0.000 0.992 240 T CB 0.956 69.529 68.868 -0.492 0.000 1.577 240 T HN 0.946 nan 8.240 nan 0.000 0.496 241 V N 0.951 120.993 119.914 0.214 0.000 2.953 241 V HA 0.624 4.753 4.120 0.015 0.000 0.304 241 V C 0.356 176.636 176.094 0.310 0.000 1.073 241 V CA -0.649 61.843 62.300 0.319 0.000 1.064 241 V CB 0.664 32.545 31.823 0.097 0.000 1.047 241 V HN 0.953 nan 8.190 nan 0.000 0.478 242 Q N 2.170 122.184 119.800 0.358 0.000 2.361 242 Q HA 0.252 4.602 4.340 0.015 0.000 0.276 242 Q C -2.260 173.868 176.000 0.213 0.000 1.022 242 Q CA -1.209 54.749 55.803 0.259 0.000 0.898 242 Q CB 0.163 29.028 28.738 0.211 0.000 1.246 242 Q HN 0.625 nan 8.270 nan 0.000 0.410 243 P HA -0.189 nan 4.420 nan 0.000 0.261 243 P C -1.056 176.301 177.300 0.096 0.000 1.140 243 P CA 0.903 64.073 63.100 0.118 0.000 0.757 243 P CB 0.272 32.028 31.700 0.094 0.000 0.735 244 I N 4.645 125.249 120.570 0.057 0.000 2.321 244 I HA 0.156 4.336 4.170 0.015 0.000 0.291 244 I C 0.069 176.173 176.117 -0.022 0.000 0.998 244 I CA -0.444 60.865 61.300 0.014 0.000 1.227 244 I CB 1.402 39.364 38.000 -0.064 0.000 1.368 244 I HN -0.000 nan 8.210 nan 0.000 0.466 245 V N 7.597 127.512 119.914 0.001 0.000 2.284 245 V HA 0.302 4.432 4.120 0.015 0.000 0.274 245 V C 0.397 176.500 176.094 0.016 0.000 1.023 245 V CA -0.656 61.645 62.300 0.002 0.000 0.808 245 V CB 1.385 33.216 31.823 0.012 0.000 1.035 245 V HN 0.465 nan 8.190 nan 0.000 0.445 246 L N 6.852 128.082 121.223 0.012 0.000 2.534 246 L HA 0.197 4.546 4.340 0.015 0.000 0.271 246 L C -1.884 175.048 176.870 0.102 0.000 1.178 246 L CA -1.135 53.739 54.840 0.056 0.000 0.907 246 L CB 0.550 42.630 42.059 0.036 0.000 1.164 246 L HN 0.392 nan 8.230 nan 0.000 0.482 247 P HA 0.060 nan 4.420 nan 0.000 0.269 247 P C -0.762 176.617 177.300 0.131 0.000 1.209 247 P CA -0.116 63.048 63.100 0.106 0.000 0.776 247 P CB 0.554 32.310 31.700 0.094 0.000 0.876 248 E N 3.345 123.527 120.200 -0.029 0.000 2.133 248 E HA 0.344 4.703 4.350 0.015 0.000 0.274 248 E C -0.334 176.095 176.600 -0.285 0.000 0.930 248 E CA -0.340 56.029 56.400 -0.050 0.000 0.770 248 E CB 1.507 31.194 29.700 -0.022 0.000 1.104 248 E HN 0.390 nan 8.360 nan 0.000 0.403 249 K N 1.203 121.323 120.400 -0.467 0.000 2.555 249 K HA 0.148 4.477 4.320 0.015 0.000 0.279 249 K C -0.203 176.108 176.600 -0.483 0.000 0.986 249 K CA -0.578 55.288 56.287 -0.702 0.000 0.880 249 K CB 1.354 33.031 32.500 -1.372 0.000 1.474 249 K HN 0.336 nan 8.250 nan 0.000 0.433 250 D N -1.149 119.037 120.400 -0.357 0.000 2.455 250 D HA -0.020 4.629 4.640 0.015 0.000 0.228 250 D C 0.204 176.432 176.300 -0.121 0.000 1.070 250 D CA 0.206 54.131 54.000 -0.124 0.000 0.881 250 D CB 0.489 41.248 40.800 -0.068 0.000 1.087 250 D HN 0.185 nan 8.370 nan 0.000 0.498 251 S N -0.020 115.519 115.700 -0.268 0.000 2.520 251 S HA 0.488 4.967 4.470 0.015 0.000 0.324 251 S C -1.591 172.864 174.600 -0.243 0.000 1.069 251 S CA -0.813 57.296 58.200 -0.152 0.000 1.121 251 S CB -0.177 62.957 63.200 -0.109 0.000 0.971 251 S HN 0.180 nan 8.310 nan 0.000 0.463 252 W N 3.121 124.414 121.300 -0.011 0.000 2.478 252 W HA 0.514 5.184 4.660 0.016 0.000 0.318 252 W C 0.865 177.377 176.519 -0.011 0.000 1.062 252 W CA -0.591 56.747 57.345 -0.012 0.000 1.210 252 W CB 1.502 30.955 29.460 -0.012 0.000 1.325 252 W HN 0.657 nan 8.180 nan 0.000 0.496 253 T N -1.836 112.836 114.554 0.197 0.000 2.938 253 T HA 0.351 4.710 4.350 0.015 0.000 0.285 253 T C 0.820 175.587 174.700 0.112 0.000 1.028 253 T CA -0.744 61.425 62.100 0.115 0.000 1.005 253 T CB 1.164 70.066 68.868 0.057 0.000 1.157 253 T HN 0.181 nan 8.240 nan 0.000 0.550 254 V N 1.529 121.484 119.914 0.067 0.000 2.250 254 V HA -0.252 3.877 4.120 0.015 0.000 0.250 254 V C 2.786 178.911 176.094 0.051 0.000 1.060 254 V CA 2.666 64.995 62.300 0.048 0.000 1.030 254 V CB -1.247 30.594 31.823 0.029 0.000 0.643 254 V HN 1.013 nan 8.190 nan 0.000 0.445 255 N N -0.498 118.230 118.700 0.047 0.000 2.058 255 N HA -0.218 4.531 4.740 0.015 0.000 0.191 255 N C 1.611 177.162 175.510 0.068 0.000 1.037 255 N CA 1.504 54.579 53.050 0.041 0.000 0.848 255 N CB -0.097 38.406 38.487 0.026 0.000 1.021 255 N HN 0.471 nan 8.380 nan 0.000 0.422 256 D N 0.843 121.305 120.400 0.103 0.000 2.133 256 D HA -0.164 4.485 4.640 0.015 0.000 0.195 256 D C 1.986 178.421 176.300 0.226 0.000 0.997 256 D CA 0.878 54.985 54.000 0.177 0.000 0.840 256 D CB -0.225 40.715 40.800 0.233 0.000 0.947 256 D HN 0.443 nan 8.370 nan 0.000 0.452 257 I N 1.002 121.676 120.570 0.174 0.000 2.133 257 I HA -0.279 3.900 4.170 0.015 0.000 0.238 257 I C 2.723 178.853 176.117 0.021 0.000 1.074 257 I CA 1.063 62.401 61.300 0.064 0.000 1.342 257 I CB -0.442 37.566 38.000 0.013 0.000 1.053 257 I HN 0.072 nan 8.210 nan 0.000 0.404 258 Q N 1.527 121.342 119.800 0.025 0.000 2.170 258 Q HA -0.227 4.122 4.340 0.015 0.000 0.203 258 Q C 1.878 177.888 176.000 0.017 0.000 0.976 258 Q CA 1.416 57.226 55.803 0.011 0.000 0.858 258 Q CB -0.373 28.371 28.738 0.010 0.000 0.907 258 Q HN 0.437 nan 8.270 nan 0.000 0.433 259 K N 0.085 120.505 120.400 0.033 0.000 2.283 259 K HA -0.062 4.267 4.320 0.015 0.000 0.202 259 K C 1.852 178.475 176.600 0.038 0.000 1.048 259 K CA 0.694 56.999 56.287 0.030 0.000 0.948 259 K CB 0.032 32.556 32.500 0.039 0.000 0.742 259 K HN 0.161 nan 8.250 nan 0.000 0.458 260 L N 0.346 121.597 121.223 0.047 0.000 2.240 260 L HA -0.066 4.283 4.340 0.015 0.000 0.211 260 L C 1.799 178.669 176.870 0.000 0.000 1.106 260 L CA 1.099 55.956 54.840 0.029 0.000 0.793 260 L CB 0.015 42.066 42.059 -0.013 0.000 0.927 260 L HN -0.148 nan 8.230 nan 0.000 0.446 261 V N -0.090 119.823 119.914 -0.002 0.000 2.244 261 V HA -0.191 3.938 4.120 0.015 0.000 0.244 261 V C 2.600 178.712 176.094 0.029 0.000 1.042 261 V CA 1.896 64.196 62.300 0.001 0.000 1.006 261 V CB -1.504 30.318 31.823 -0.001 0.000 0.641 261 V HN 0.568 nan 8.190 nan 0.000 0.446 262 G N -0.414 108.404 108.800 0.030 0.000 2.513 262 G HA2 -0.334 3.635 3.960 0.015 0.000 0.219 262 G HA3 -0.334 3.635 3.960 0.015 0.000 0.219 262 G C 1.671 176.624 174.900 0.089 0.000 1.160 262 G CA 1.329 46.457 45.100 0.046 0.000 0.767 262 G HN 0.473 nan 8.290 nan 0.000 0.571 263 K N -0.249 120.191 120.400 0.066 0.000 2.026 263 K HA 0.045 4.375 4.320 0.015 0.000 0.208 263 K C 2.603 179.274 176.600 0.119 0.000 1.048 263 K CA 1.021 57.367 56.287 0.098 0.000 0.929 263 K CB -0.319 32.212 32.500 0.052 0.000 0.713 263 K HN 0.301 nan 8.250 nan 0.000 0.439 264 L N 1.062 122.322 121.223 0.061 0.000 2.083 264 L HA -0.209 4.140 4.340 0.015 0.000 0.209 264 L C 1.982 178.900 176.870 0.081 0.000 1.083 264 L CA 0.936 55.799 54.840 0.038 0.000 0.752 264 L CB -0.546 41.514 42.059 0.001 0.000 0.899 264 L HN 0.198 nan 8.230 nan 0.000 0.433 265 N N -0.534 118.231 118.700 0.108 0.000 2.142 265 N HA -0.223 4.526 4.740 0.015 0.000 0.186 265 N C 1.514 177.146 175.510 0.203 0.000 1.023 265 N CA 1.160 54.290 53.050 0.134 0.000 0.852 265 N CB -0.319 38.246 38.487 0.129 0.000 0.998 265 N HN 0.464 nan 8.380 nan 0.000 0.424 266 W N 1.659 122.978 121.300 0.032 0.000 2.381 266 W HA -0.079 4.590 4.660 0.015 0.000 0.301 266 W C 1.771 178.350 176.519 0.101 0.000 1.205 266 W CA 1.478 58.847 57.345 0.039 0.000 1.285 266 W CB -0.034 29.415 29.460 -0.018 0.000 1.133 266 W HN 0.054 nan 8.180 nan 0.000 0.521 267 A N 0.569 123.478 122.820 0.149 0.000 2.014 267 A HA -0.190 4.139 4.320 0.015 0.000 0.218 267 A C 1.970 179.644 177.584 0.149 0.000 1.163 267 A CA 1.917 54.036 52.037 0.136 0.000 0.652 267 A CB -1.177 17.866 19.000 0.071 0.000 0.808 267 A HN 0.352 nan 8.150 nan 0.000 0.449 268 S N 0.743 116.497 115.700 0.090 0.000 2.469 268 S HA -0.259 4.220 4.470 0.015 0.000 0.238 268 S C 1.806 176.420 174.600 0.024 0.000 0.998 268 S CA 1.228 59.464 58.200 0.059 0.000 0.957 268 S CB -0.681 62.542 63.200 0.039 0.000 0.764 268 S HN 0.840 nan 8.310 nan 0.000 0.514 269 Q N -0.422 119.399 119.800 0.035 0.000 2.436 269 Q HA 0.166 4.515 4.340 0.015 0.000 0.209 269 Q C 1.557 177.657 176.000 0.166 0.000 0.965 269 Q CA 0.821 56.683 55.803 0.097 0.000 0.910 269 Q CB -0.204 28.630 28.738 0.161 0.000 0.980 269 Q HN 0.623 nan 8.270 nan 0.000 0.491 270 I N -1.663 118.939 120.570 0.053 0.000 4.922 270 I HA 0.201 4.380 4.170 0.015 0.000 0.331 270 I C -0.758 175.217 176.117 -0.237 0.000 1.260 270 I CA -0.615 60.613 61.300 -0.120 0.000 1.366 270 I CB 0.890 38.652 38.000 -0.395 0.000 1.386 270 I HN -0.019 nan 8.210 nan 0.000 0.483 271 Y N 4.164 124.412 120.300 -0.087 0.000 2.452 271 Y HA 0.418 4.977 4.550 0.015 0.000 0.348 271 Y C -2.040 173.825 175.900 -0.057 0.000 0.985 271 Y CA -2.304 55.750 58.100 -0.076 0.000 1.214 271 Y CB -0.051 38.372 38.460 -0.063 0.000 1.136 271 Y HN 0.071 nan 8.280 nan 0.000 0.523 272 P HA 0.005 nan 4.420 nan 0.000 0.268 272 P C 0.758 178.082 177.300 0.040 0.000 1.208 272 P CA 0.850 63.964 63.100 0.023 0.000 0.777 272 P CB 0.644 32.350 31.700 0.011 0.000 0.875 273 G N 1.475 110.287 108.800 0.021 0.000 2.244 273 G HA2 -0.262 3.708 3.960 0.015 0.000 0.274 273 G HA3 -0.262 3.708 3.960 0.015 0.000 0.274 273 G C 0.339 175.248 174.900 0.015 0.000 1.002 273 G CA -0.312 44.799 45.100 0.019 0.000 0.740 273 G HN 0.452 nan 8.290 nan 0.000 0.516 274 I N 0.156 120.739 120.570 0.021 0.000 2.710 274 I HA 0.165 4.344 4.170 0.015 0.000 0.286 274 I C 0.877 176.995 176.117 0.001 0.000 1.181 274 I CA 0.625 61.932 61.300 0.011 0.000 1.430 274 I CB 0.642 38.655 38.000 0.022 0.000 1.367 274 I HN 0.154 nan 8.210 nan 0.000 0.577 275 K N 4.830 125.221 120.400 -0.015 0.000 2.259 275 K HA 0.565 4.894 4.320 0.015 0.000 0.252 275 K C 0.046 176.627 176.600 -0.031 0.000 0.936 275 K CA -0.535 55.739 56.287 -0.022 0.000 0.810 275 K CB 2.628 35.107 32.500 -0.035 0.000 1.143 275 K HN 0.470 nan 8.250 nan 0.000 0.427 276 V N -0.754 119.144 119.914 -0.028 0.000 3.399 276 V HA 0.224 4.353 4.120 0.015 0.000 0.357 276 V C 1.092 177.163 176.094 -0.039 0.000 1.480 276 V CA -0.370 61.909 62.300 -0.035 0.000 1.263 276 V CB 0.443 32.256 31.823 -0.018 0.000 1.103 276 V HN 0.748 nan 8.190 nan 0.000 0.533 277 R N 0.588 121.064 120.500 -0.040 0.000 2.062 277 R HA -0.000 4.349 4.340 0.015 0.000 0.229 277 R C 2.032 178.303 176.300 -0.048 0.000 1.128 277 R CA 2.016 58.092 56.100 -0.041 0.000 0.960 277 R CB 0.024 30.300 30.300 -0.040 0.000 0.855 277 R HN 0.623 nan 8.270 nan 0.000 0.432 278 Q N 0.614 120.380 119.800 -0.058 0.000 2.049 278 Q HA -0.050 4.299 4.340 0.015 0.000 0.198 278 Q C 2.343 178.295 176.000 -0.079 0.000 0.971 278 Q CA 1.016 56.779 55.803 -0.065 0.000 0.833 278 Q CB -0.336 28.359 28.738 -0.072 0.000 0.896 278 Q HN 0.348 nan 8.270 nan 0.000 0.434 279 L N 0.503 121.669 121.223 -0.096 0.000 2.191 279 L HA -0.128 4.221 4.340 0.015 0.000 0.212 279 L C 2.148 178.967 176.870 -0.085 0.000 1.103 279 L CA 0.933 55.701 54.840 -0.120 0.000 0.769 279 L CB -0.227 41.745 42.059 -0.144 0.000 0.908 279 L HN 0.083 nan 8.230 nan 0.000 0.438 280 S N -0.897 114.767 115.700 -0.060 0.000 2.470 280 S HA -0.075 4.405 4.470 0.015 0.000 0.222 280 S C 1.851 176.428 174.600 -0.037 0.000 1.024 280 S CA 0.317 58.492 58.200 -0.041 0.000 0.931 280 S CB 0.158 63.339 63.200 -0.031 0.000 0.791 280 S HN 0.284 nan 8.310 nan 0.000 0.513 281 K N 1.835 122.210 120.400 -0.042 0.000 2.074 281 K HA -0.061 4.268 4.320 0.015 0.000 0.209 281 K C 1.639 178.220 176.600 -0.032 0.000 1.048 281 K CA 1.227 57.493 56.287 -0.036 0.000 0.926 281 K CB -0.329 32.147 32.500 -0.040 0.000 0.713 281 K HN 0.289 nan 8.250 nan 0.000 0.444 282 L N 0.732 121.932 121.223 -0.038 0.000 2.362 282 L HA -0.081 4.268 4.340 0.015 0.000 0.219 282 L C 1.198 178.057 176.870 -0.019 0.000 1.134 282 L CA 0.439 55.261 54.840 -0.030 0.000 0.807 282 L CB -0.113 41.922 42.059 -0.039 0.000 0.927 282 L HN 0.200 nan 8.230 nan 0.000 0.447 283 L N 0.395 121.607 121.223 -0.019 0.000 3.036 283 L HA 0.176 4.526 4.340 0.015 0.000 0.237 283 L C 0.267 177.133 176.870 -0.007 0.000 1.319 283 L CA -0.264 54.570 54.840 -0.010 0.000 1.112 283 L CB -0.008 42.047 42.059 -0.008 0.000 1.480 283 L HN 0.032 nan 8.230 nan 0.000 0.506 284 R N 0.998 121.493 120.500 -0.008 0.000 2.287 284 R HA 0.542 4.891 4.340 0.015 0.000 0.316 284 R C 0.309 176.607 176.300 -0.003 0.000 1.050 284 R CA -0.124 55.973 56.100 -0.005 0.000 0.983 284 R CB 0.657 30.952 30.300 -0.007 0.000 1.140 284 R HN 0.248 nan 8.270 nan 0.000 0.528 285 G N 2.101 110.901 108.800 -0.001 0.000 2.223 285 G HA2 -0.149 3.820 3.960 0.015 0.000 0.200 285 G HA3 -0.149 3.820 3.960 0.015 0.000 0.200 285 G C -0.479 174.423 174.900 0.003 0.000 1.061 285 G CA -0.076 45.024 45.100 0.001 0.000 0.790 285 G HN 0.608 nan 8.290 nan 0.000 0.498 286 T N -1.555 113.001 114.554 0.003 0.000 3.060 286 T HA 0.619 4.978 4.350 0.015 0.000 0.367 286 T C 0.724 175.427 174.700 0.004 0.000 1.229 286 T CA -0.762 61.341 62.100 0.005 0.000 1.104 286 T CB 1.649 70.522 68.868 0.007 0.000 1.083 286 T HN -0.036 nan 8.240 nan 0.000 0.524 287 K N 1.405 121.807 120.400 0.004 0.000 2.334 287 K HA 0.367 4.696 4.320 0.015 0.000 0.195 287 K C 1.010 177.612 176.600 0.004 0.000 1.045 287 K CA 0.096 56.385 56.287 0.003 0.000 1.004 287 K CB 0.543 33.045 32.500 0.003 0.000 0.837 287 K HN 0.731 nan 8.250 nan 0.000 0.510 288 A N 1.135 123.958 122.820 0.005 0.000 2.301 288 A HA 0.467 4.797 4.320 0.015 0.000 0.298 288 A C 0.695 178.283 177.584 0.008 0.000 1.185 288 A CA -0.328 51.712 52.037 0.005 0.000 0.830 288 A CB 0.368 19.371 19.000 0.006 0.000 1.112 288 A HN 0.126 nan 8.150 nan 0.000 0.508 289 L N 1.755 122.983 121.223 0.008 0.000 2.638 289 L HA 0.082 4.431 4.340 0.015 0.000 0.232 289 L C 2.064 178.943 176.870 0.015 0.000 1.099 289 L CA 1.006 55.853 54.840 0.012 0.000 0.883 289 L CB 0.166 42.230 42.059 0.008 0.000 1.136 289 L HN 0.821 nan 8.230 nan 0.000 0.492 290 T N -3.672 110.888 114.554 0.011 0.000 3.129 290 T HA -0.003 4.356 4.350 0.015 0.000 0.251 290 T C 0.731 175.440 174.700 0.015 0.000 1.117 290 T CA -0.205 61.901 62.100 0.010 0.000 1.034 290 T CB -0.266 68.605 68.868 0.003 0.000 0.968 290 T HN 0.190 nan 8.240 nan 0.000 0.526 291 E N 2.065 122.276 120.200 0.019 0.000 2.341 291 E HA 0.150 4.509 4.350 0.015 0.000 0.256 291 E C -0.526 176.094 176.600 0.034 0.000 1.125 291 E CA -0.369 56.044 56.400 0.022 0.000 0.939 291 E CB 0.326 30.038 29.700 0.019 0.000 0.991 291 E HN 0.193 nan 8.360 nan 0.000 0.458 292 V N 7.641 127.574 119.914 0.032 0.000 2.324 292 V HA 0.018 4.148 4.120 0.015 0.000 0.244 292 V C 0.549 176.675 176.094 0.055 0.000 1.144 292 V CA 0.383 62.711 62.300 0.046 0.000 1.158 292 V CB -0.929 30.912 31.823 0.029 0.000 1.254 292 V HN 0.567 nan 8.190 nan 0.000 0.492 293 I N 6.361 126.973 120.570 0.070 0.000 2.428 293 I HA 0.331 4.511 4.170 0.015 0.000 0.289 293 I C -1.965 174.197 176.117 0.075 0.000 1.019 293 I CA -1.809 59.526 61.300 0.058 0.000 1.351 293 I CB 1.651 39.677 38.000 0.042 0.000 1.412 293 I HN 0.364 nan 8.210 nan 0.000 0.513 294 P HA 0.218 nan 4.420 nan 0.000 0.275 294 P C -1.011 176.299 177.300 0.018 0.000 1.228 294 P CA -0.425 62.705 63.100 0.049 0.000 0.786 294 P CB 0.605 32.324 31.700 0.031 0.000 0.927 295 L N 2.951 124.179 121.223 0.008 0.000 2.255 295 L HA 0.263 4.612 4.340 0.015 0.000 0.289 295 L C 0.841 177.687 176.870 -0.039 0.000 1.046 295 L CA 0.143 54.951 54.840 -0.054 0.000 0.816 295 L CB 0.105 42.092 42.059 -0.119 0.000 1.197 295 L HN 0.425 nan 8.230 nan 0.000 0.427 296 T N -0.789 113.739 114.554 -0.044 0.000 2.937 296 T HA 0.022 4.382 4.350 0.015 0.000 0.316 296 T C 1.132 175.809 174.700 -0.039 0.000 1.079 296 T CA -0.660 61.420 62.100 -0.034 0.000 1.131 296 T CB 0.681 69.528 68.868 -0.035 0.000 1.000 296 T HN 0.513 nan 8.240 nan 0.000 0.549 297 E N 1.447 121.630 120.200 -0.028 0.000 2.333 297 E HA -0.160 4.199 4.350 0.015 0.000 0.200 297 E C 1.758 178.335 176.600 -0.037 0.000 1.010 297 E CA 1.196 57.580 56.400 -0.027 0.000 0.841 297 E CB -0.130 29.559 29.700 -0.019 0.000 0.757 297 E HN 0.797 nan 8.360 nan 0.000 0.508 298 E N 0.649 120.823 120.200 -0.043 0.000 2.046 298 E HA -0.047 4.312 4.350 0.015 0.000 0.190 298 E C 2.028 178.589 176.600 -0.065 0.000 0.982 298 E CA 1.199 57.570 56.400 -0.049 0.000 0.800 298 E CB -0.413 29.259 29.700 -0.047 0.000 0.756 298 E HN 0.253 nan 8.360 nan 0.000 0.449 299 A N 1.478 124.249 122.820 -0.080 0.000 1.908 299 A HA -0.238 4.091 4.320 0.015 0.000 0.218 299 A C 1.969 179.476 177.584 -0.128 0.000 1.181 299 A CA 1.564 53.531 52.037 -0.116 0.000 0.627 299 A CB -0.459 18.454 19.000 -0.146 0.000 0.818 299 A HN 0.090 nan 8.150 nan 0.000 0.445 300 E N -0.544 119.595 120.200 -0.102 0.000 2.085 300 E HA -0.191 4.168 4.350 0.015 0.000 0.194 300 E C 1.967 178.528 176.600 -0.064 0.000 0.994 300 E CA 1.312 57.663 56.400 -0.082 0.000 0.801 300 E CB -0.506 29.168 29.700 -0.042 0.000 0.743 300 E HN 0.549 nan 8.360 nan 0.000 0.453 301 L N 1.470 122.660 121.223 -0.055 0.000 2.093 301 L HA -0.103 4.247 4.340 0.015 0.000 0.208 301 L C 2.227 179.066 176.870 -0.052 0.000 1.085 301 L CA 1.821 56.634 54.840 -0.044 0.000 0.755 301 L CB -0.369 41.667 42.059 -0.038 0.000 0.904 301 L HN 0.063 nan 8.230 nan 0.000 0.435 302 E N -0.818 119.342 120.200 -0.067 0.000 2.072 302 E HA -0.241 4.118 4.350 0.015 0.000 0.191 302 E C 2.156 178.709 176.600 -0.079 0.000 0.985 302 E CA 1.244 57.602 56.400 -0.070 0.000 0.801 302 E CB -0.199 29.453 29.700 -0.080 0.000 0.750 302 E HN 0.425 nan 8.360 nan 0.000 0.452 303 L N 0.719 121.880 121.223 -0.104 0.000 2.141 303 L HA -0.025 4.325 4.340 0.015 0.000 0.209 303 L C 2.134 178.963 176.870 -0.068 0.000 1.094 303 L CA 1.989 56.760 54.840 -0.115 0.000 0.763 303 L CB -0.546 41.405 42.059 -0.179 0.000 0.908 303 L HN 0.172 nan 8.230 nan 0.000 0.437 304 A N -0.889 121.901 122.820 -0.051 0.000 1.929 304 A HA -0.158 4.172 4.320 0.015 0.000 0.216 304 A C 2.132 179.699 177.584 -0.029 0.000 1.176 304 A CA 1.501 53.520 52.037 -0.029 0.000 0.628 304 A CB -0.490 18.496 19.000 -0.022 0.000 0.816 304 A HN 0.593 nan 8.150 nan 0.000 0.444 305 E N -0.215 119.964 120.200 -0.035 0.000 2.274 305 E HA -0.101 4.258 4.350 0.015 0.000 0.194 305 E C 1.600 178.180 176.600 -0.032 0.000 0.996 305 E CA 0.752 57.134 56.400 -0.029 0.000 0.840 305 E CB -0.180 29.501 29.700 -0.031 0.000 0.772 305 E HN 0.735 nan 8.360 nan 0.000 0.491 306 N N 0.694 119.366 118.700 -0.046 0.000 2.124 306 N HA -0.061 4.688 4.740 0.015 0.000 0.188 306 N C 1.819 177.291 175.510 -0.063 0.000 1.045 306 N CA 0.413 53.429 53.050 -0.057 0.000 0.846 306 N CB 0.077 38.521 38.487 -0.072 0.000 1.020 306 N HN -0.015 nan 8.380 nan 0.000 0.432 307 R N 1.043 121.512 120.500 -0.052 0.000 2.113 307 R HA -0.203 4.146 4.340 0.015 0.000 0.244 307 R C 2.028 178.304 176.300 -0.040 0.000 1.142 307 R CA 1.340 57.413 56.100 -0.045 0.000 0.953 307 R CB -0.364 29.926 30.300 -0.017 0.000 0.860 307 R HN 0.253 nan 8.270 nan 0.000 0.438 308 E N 0.920 121.105 120.200 -0.025 0.000 2.049 308 E HA -0.176 4.184 4.350 0.015 0.000 0.198 308 E C 1.819 178.417 176.600 -0.004 0.000 1.007 308 E CA 1.198 57.590 56.400 -0.012 0.000 0.809 308 E CB -0.182 29.513 29.700 -0.009 0.000 0.749 308 E HN 0.136 nan 8.360 nan 0.000 0.450 309 I N 0.413 120.981 120.570 -0.004 0.000 2.361 309 I HA -0.207 3.972 4.170 0.015 0.000 0.251 309 I C 1.920 178.058 176.117 0.035 0.000 1.133 309 I CA 1.103 62.424 61.300 0.036 0.000 1.413 309 I CB -0.639 37.388 38.000 0.044 0.000 1.073 309 I HN 0.236 nan 8.210 nan 0.000 0.424 310 L N -0.145 121.015 121.223 -0.105 0.000 2.492 310 L HA -0.120 4.229 4.340 0.015 0.000 0.223 310 L C 2.352 179.178 176.870 -0.074 0.000 1.132 310 L CA 0.311 54.995 54.840 -0.260 0.000 0.850 310 L CB -0.527 41.343 42.059 -0.314 0.000 0.966 310 L HN 0.235 nan 8.230 nan 0.000 0.454 311 K N 1.862 122.253 120.400 -0.014 0.000 1.988 311 K HA -0.201 4.128 4.320 0.015 0.000 0.221 311 K C 0.421 177.048 176.600 0.045 0.000 1.053 311 K CA 1.781 58.075 56.287 0.011 0.000 0.959 311 K CB -0.041 32.467 32.500 0.012 0.000 0.728 311 K HN 0.311 nan 8.250 nan 0.000 0.447 312 E N 1.528 121.772 120.200 0.074 0.000 2.289 312 E HA 0.244 4.603 4.350 0.015 0.000 0.278 312 E C -2.513 174.179 176.600 0.152 0.000 1.032 312 E CA -2.715 53.734 56.400 0.082 0.000 0.854 312 E CB 0.844 30.573 29.700 0.047 0.000 1.046 312 E HN 0.086 nan 8.360 nan 0.000 0.409 313 P HA 0.094 nan 4.420 nan 0.000 0.271 313 P C -1.004 176.236 177.300 -0.100 0.000 1.216 313 P CA -0.266 62.879 63.100 0.074 0.000 0.771 313 P CB 0.804 32.537 31.700 0.055 0.000 0.864 314 V N 3.994 123.646 119.914 -0.438 0.000 2.604 314 V HA 0.382 4.511 4.120 0.015 0.000 0.305 314 V C -0.342 175.283 176.094 -0.782 0.000 1.043 314 V CA -0.559 61.388 62.300 -0.589 0.000 0.888 314 V CB 1.556 32.871 31.823 -0.846 0.000 0.995 314 V HN 0.571 nan 8.190 nan 0.000 0.429 315 H N 1.087 119.865 119.070 -0.486 0.000 2.621 315 H HA 0.789 5.355 4.556 0.015 0.000 0.360 315 H C 0.376 175.318 175.328 -0.643 0.000 1.163 315 H CA 0.038 55.730 56.048 -0.594 0.000 1.194 315 H CB 2.007 31.487 29.762 -0.471 0.000 1.649 315 H HN 0.925 nan 8.280 nan 0.000 0.532 316 G N 0.429 108.688 108.800 -0.901 0.000 2.432 316 G HA2 0.514 4.484 3.960 0.015 0.000 0.331 316 G HA3 0.514 4.484 3.960 0.015 0.000 0.331 316 G C -0.339 174.353 174.900 -0.347 0.000 1.170 316 G CA -0.663 44.066 45.100 -0.618 0.000 0.943 316 G HN 0.607 nan 8.290 nan 0.000 0.483 317 V N -0.629 119.294 119.914 0.015 0.000 3.262 317 V HA 0.614 4.743 4.120 0.015 0.000 0.313 317 V C -0.148 176.077 176.094 0.219 0.000 1.070 317 V CA -1.224 61.093 62.300 0.027 0.000 1.049 317 V CB 0.584 32.446 31.823 0.065 0.000 1.157 317 V HN 0.631 nan 8.190 nan 0.000 0.454 318 Y N -0.677 119.820 120.300 0.329 0.000 2.408 318 Y HA 0.453 5.012 4.550 0.015 0.000 0.324 318 Y C -0.137 175.948 175.900 0.308 0.000 1.302 318 Y CA -0.504 57.782 58.100 0.310 0.000 1.384 318 Y CB 1.039 39.623 38.460 0.207 0.000 1.367 318 Y HN 0.722 nan 8.280 nan 0.000 0.525 319 Y N 1.925 122.457 120.300 0.387 0.000 2.304 319 Y HA 0.186 4.745 4.550 0.015 0.000 0.328 319 Y C -0.691 175.302 175.900 0.156 0.000 1.123 319 Y CA -1.331 56.922 58.100 0.256 0.000 1.218 319 Y CB 0.723 39.406 38.460 0.372 0.000 1.207 319 Y HN 0.471 nan 8.280 nan 0.000 0.495 320 D N 7.925 128.005 120.400 -0.532 0.000 2.453 320 D HA 0.365 5.014 4.640 0.015 0.000 0.238 320 D C -2.341 173.442 176.300 -0.861 0.000 1.088 320 D CA -2.667 51.031 54.000 -0.503 0.000 0.854 320 D CB 1.913 42.587 40.800 -0.210 0.000 1.076 320 D HN 0.285 nan 8.370 nan 0.000 0.533 321 P HA -0.110 nan 4.420 nan 0.000 0.226 321 P C 0.976 178.138 177.300 -0.229 0.000 1.146 321 P CA 0.852 63.649 63.100 -0.505 0.000 0.773 321 P CB 0.192 31.777 31.700 -0.193 0.000 0.772 322 S N -2.494 113.083 115.700 -0.205 0.000 2.496 322 S HA 0.082 4.561 4.470 0.015 0.000 0.224 322 S C 0.824 175.365 174.600 -0.098 0.000 0.996 322 S CA 0.229 58.360 58.200 -0.114 0.000 0.927 322 S CB -0.364 62.782 63.200 -0.089 0.000 0.774 322 S HN 0.103 nan 8.310 nan 0.000 0.524 323 K N 1.275 121.599 120.400 -0.128 0.000 2.166 323 K HA 0.403 4.732 4.320 0.015 0.000 0.245 323 K C -0.796 175.755 176.600 -0.082 0.000 0.967 323 K CA -0.902 55.330 56.287 -0.091 0.000 0.863 323 K CB 0.624 33.075 32.500 -0.082 0.000 1.107 323 K HN 0.015 nan 8.250 nan 0.000 0.436 324 D N 0.856 121.210 120.400 -0.076 0.000 2.354 324 D HA 0.072 4.722 4.640 0.015 0.000 0.238 324 D C -0.791 175.421 176.300 -0.145 0.000 1.250 324 D CA 0.088 54.030 54.000 -0.097 0.000 0.911 324 D CB 0.665 41.403 40.800 -0.105 0.000 1.163 324 D HN 0.065 nan 8.370 nan 0.000 0.456 325 L N 1.675 122.768 121.223 -0.217 0.000 2.333 325 L HA 0.492 4.841 4.340 0.015 0.000 0.280 325 L C -1.007 175.591 176.870 -0.452 0.000 1.004 325 L CA -0.323 54.294 54.840 -0.372 0.000 0.820 325 L CB 1.187 42.984 42.059 -0.435 0.000 1.247 325 L HN 0.260 nan 8.230 nan 0.000 0.416 326 I N 4.229 124.432 120.570 -0.612 0.000 2.545 326 I HA 0.773 4.952 4.170 0.015 0.000 0.292 326 I C -0.569 175.062 176.117 -0.810 0.000 1.040 326 I CA -0.651 60.214 61.300 -0.725 0.000 1.068 326 I CB 2.162 39.652 38.000 -0.851 0.000 1.251 326 I HN 0.723 nan 8.210 nan 0.000 0.424 327 A N 4.882 127.297 122.820 -0.675 0.000 2.343 327 A HA 0.682 5.011 4.320 0.015 0.000 0.308 327 A C -0.931 176.534 177.584 -0.198 0.000 1.092 327 A CA -0.466 51.282 52.037 -0.481 0.000 0.751 327 A CB 1.305 19.893 19.000 -0.686 0.000 1.203 327 A HN 0.739 nan 8.150 nan 0.000 0.452 328 E N 2.099 122.303 120.200 0.007 0.000 2.199 328 E HA 0.673 5.032 4.350 0.015 0.000 0.269 328 E C -1.239 175.489 176.600 0.213 0.000 0.899 328 E CA -0.433 56.043 56.400 0.127 0.000 0.772 328 E CB 1.367 31.175 29.700 0.180 0.000 1.155 328 E HN 0.655 nan 8.360 nan 0.000 0.408 329 I N 2.586 123.279 120.570 0.205 0.000 2.740 329 I HA 0.348 4.527 4.170 0.015 0.000 0.303 329 I C -0.770 175.491 176.117 0.240 0.000 1.044 329 I CA -0.903 60.552 61.300 0.259 0.000 1.064 329 I CB 2.056 40.186 38.000 0.216 0.000 1.249 329 I HN 0.417 nan 8.210 nan 0.000 0.433 330 Q N 3.339 123.302 119.800 0.272 0.000 2.359 330 Q HA 0.379 4.728 4.340 0.015 0.000 0.274 330 Q C -0.963 175.101 176.000 0.107 0.000 1.074 330 Q CA -0.871 55.034 55.803 0.170 0.000 0.810 330 Q CB 2.657 31.448 28.738 0.088 0.000 1.342 330 Q HN 0.359 nan 8.270 nan 0.000 0.427 331 K N 1.558 121.872 120.400 -0.143 0.000 2.276 331 K HA 0.148 4.477 4.320 0.015 0.000 0.283 331 K C -0.109 176.226 176.600 -0.441 0.000 1.044 331 K CA 0.268 56.103 56.287 -0.754 0.000 0.944 331 K CB 0.670 32.692 32.500 -0.796 0.000 1.012 331 K HN 0.675 nan 8.250 nan 0.000 0.472 332 Q N 2.305 121.816 119.800 -0.482 0.000 2.281 332 Q HA 0.177 4.526 4.340 0.015 0.000 0.215 332 Q C 0.088 175.946 176.000 -0.237 0.000 0.867 332 Q CA 0.164 55.816 55.803 -0.252 0.000 0.940 332 Q CB 1.106 29.753 28.738 -0.152 0.000 1.111 332 Q HN 1.019 nan 8.270 nan 0.000 0.513 333 G N 1.214 109.815 108.800 -0.333 0.000 2.663 333 G HA2 -0.208 3.761 3.960 0.015 0.000 0.686 333 G HA3 -0.208 3.761 3.960 0.015 0.000 0.686 333 G C -0.743 174.056 174.900 -0.168 0.000 1.246 333 G CA -0.682 44.287 45.100 -0.218 0.000 0.795 333 G HN 0.225 nan 8.290 nan 0.000 0.627 334 Q N -1.741 117.992 119.800 -0.111 0.000 2.451 334 Q HA 0.048 4.397 4.340 0.015 0.000 0.305 334 Q C 1.818 177.792 176.000 -0.043 0.000 1.345 334 Q CA 2.734 58.497 55.803 -0.066 0.000 0.854 334 Q CB -1.671 27.030 28.738 -0.061 0.000 1.162 334 Q HN 2.795 nan 8.270 nan 0.000 0.440 335 G N -0.879 107.909 108.800 -0.020 0.000 2.225 335 G HA2 -0.357 3.612 3.960 0.015 0.000 0.267 335 G HA3 -0.357 3.612 3.960 0.015 0.000 0.267 335 G C -0.141 174.829 174.900 0.117 0.000 1.024 335 G CA 0.594 45.760 45.100 0.110 0.000 0.784 335 G HN 0.455 nan 8.290 nan 0.000 0.507 336 Q N -1.594 118.139 119.800 -0.111 0.000 2.312 336 Q HA 0.680 5.030 4.340 0.015 0.000 0.263 336 Q C -0.802 175.034 176.000 -0.273 0.000 0.995 336 Q CA -0.758 55.015 55.803 -0.050 0.000 0.853 336 Q CB 1.505 30.201 28.738 -0.069 0.000 1.300 336 Q HN 0.370 nan 8.270 nan 0.000 0.448 337 W N 0.353 121.714 121.300 0.102 0.000 3.032 337 W HA 0.542 5.211 4.660 0.015 0.000 0.335 337 W C -0.344 176.277 176.519 0.171 0.000 1.154 337 W CA -0.584 56.851 57.345 0.149 0.000 1.204 337 W CB 2.079 31.669 29.460 0.217 0.000 1.416 337 W HN 0.353 nan 8.180 nan 0.000 0.521 338 T N 1.878 116.641 114.554 0.348 0.000 2.907 338 T HA 0.752 5.111 4.350 0.015 0.000 0.292 338 T C -1.626 173.265 174.700 0.318 0.000 1.043 338 T CA -0.432 61.808 62.100 0.234 0.000 1.003 338 T CB 0.845 69.772 68.868 0.097 0.000 1.084 338 T HN 0.354 nan 8.240 nan 0.000 0.483 339 Y N 0.941 121.337 120.300 0.159 0.000 2.597 339 Y HA 0.826 5.385 4.550 0.015 0.000 0.340 339 Y C -1.471 174.503 175.900 0.123 0.000 1.097 339 Y CA -1.291 56.893 58.100 0.141 0.000 1.037 339 Y CB 1.243 39.788 38.460 0.142 0.000 1.305 339 Y HN 0.460 nan 8.280 nan 0.000 0.463 340 Q N 2.441 122.424 119.800 0.306 0.000 2.372 340 Q HA 0.688 5.037 4.340 0.015 0.000 0.273 340 Q C -1.502 174.647 176.000 0.248 0.000 1.078 340 Q CA -0.587 55.357 55.803 0.235 0.000 0.806 340 Q CB 3.226 32.091 28.738 0.212 0.000 1.332 340 Q HN 0.757 nan 8.270 nan 0.000 0.435 341 I N 3.372 124.063 120.570 0.201 0.000 2.389 341 I HA 0.570 4.749 4.170 0.015 0.000 0.288 341 I C -1.071 175.039 176.117 -0.011 0.000 0.999 341 I CA -1.024 60.260 61.300 -0.025 0.000 1.129 341 I CB 0.645 38.656 38.000 0.019 0.000 1.288 341 I HN 0.661 nan 8.210 nan 0.000 0.444 342 Y N 3.217 123.430 120.300 -0.146 0.000 2.689 342 Y HA 0.512 5.071 4.550 0.015 0.000 0.333 342 Y C -0.174 175.625 175.900 -0.167 0.000 1.190 342 Y CA -0.941 57.084 58.100 -0.126 0.000 1.063 342 Y CB 1.080 39.482 38.460 -0.096 0.000 1.294 342 Y HN 0.436 nan 8.280 nan 0.000 0.466 343 Q N -0.187 119.692 119.800 0.131 0.000 2.422 343 Q HA 0.303 4.652 4.340 0.015 0.000 0.255 343 Q C -0.748 175.333 176.000 0.136 0.000 0.864 343 Q CA 0.199 56.019 55.803 0.029 0.000 0.968 343 Q CB 1.535 30.266 28.738 -0.013 0.000 1.130 343 Q HN 0.732 nan 8.270 nan 0.000 0.556 344 E N 1.995 122.297 120.200 0.170 0.000 2.234 344 E HA 0.273 4.632 4.350 0.015 0.000 0.266 344 E C -2.632 173.872 176.600 -0.160 0.000 0.877 344 E CA -2.479 53.943 56.400 0.036 0.000 0.758 344 E CB 2.232 31.933 29.700 0.001 0.000 1.170 344 E HN -0.077 nan 8.360 nan 0.000 0.415 345 P HA -0.110 nan 4.420 nan 0.000 0.263 345 P C -0.208 176.631 177.300 -0.769 0.000 1.175 345 P CA 0.798 63.306 63.100 -0.986 0.000 0.761 345 P CB 0.137 31.226 31.700 -1.019 0.000 0.794 346 F N -0.502 119.205 119.950 -0.405 0.000 2.656 346 F HA -0.219 4.317 4.527 0.015 0.000 0.381 346 F C 0.584 176.281 175.800 -0.172 0.000 0.603 346 F CA 0.737 58.593 58.000 -0.239 0.000 1.335 346 F CB -1.631 37.269 39.000 -0.168 0.000 1.836 346 F HN 0.336 nan 8.300 nan 0.000 0.290 347 K N 1.439 121.804 120.400 -0.059 0.000 2.624 347 K HA 0.275 4.604 4.320 0.015 0.000 0.200 347 K C -0.382 176.240 176.600 0.037 0.000 1.036 347 K CA -0.557 55.727 56.287 -0.006 0.000 1.029 347 K CB 0.588 33.093 32.500 0.008 0.000 1.317 347 K HN -0.009 nan 8.250 nan 0.000 0.555 348 N N 1.938 120.662 118.700 0.040 0.000 2.508 348 N HA 0.083 4.832 4.740 0.015 0.000 0.264 348 N C 0.987 176.599 175.510 0.170 0.000 1.216 348 N CA 0.060 53.187 53.050 0.128 0.000 0.943 348 N CB 1.040 39.585 38.487 0.096 0.000 1.113 348 N HN 0.331 nan 8.380 nan 0.000 0.447 349 L N 0.639 122.018 121.223 0.260 0.000 2.127 349 L HA 0.053 4.402 4.340 0.015 0.000 0.203 349 L C 0.898 178.125 176.870 0.594 0.000 1.080 349 L CA 0.964 56.058 54.840 0.423 0.000 0.768 349 L CB -0.053 42.244 42.059 0.397 0.000 0.924 349 L HN 0.656 nan 8.230 nan 0.000 0.444 350 K N -1.382 119.282 120.400 0.441 0.000 2.658 350 K HA 0.428 4.757 4.320 0.015 0.000 0.293 350 K C -1.014 175.724 176.600 0.230 0.000 1.026 350 K CA -0.703 55.849 56.287 0.441 0.000 0.871 350 K CB 1.562 34.336 32.500 0.455 0.000 1.524 350 K HN -0.119 nan 8.250 nan 0.000 0.400 351 T N -2.208 112.415 114.554 0.115 0.000 2.858 351 T HA 0.914 5.274 4.350 0.015 0.000 0.285 351 T C 0.114 174.622 174.700 -0.321 0.000 1.052 351 T CA -0.340 61.711 62.100 -0.081 0.000 1.009 351 T CB 1.813 70.638 68.868 -0.072 0.000 1.241 351 T HN 1.100 nan 8.240 nan 0.000 0.542 352 G N -0.091 108.235 108.800 -0.790 0.000 2.495 352 G HA2 0.623 4.592 3.960 0.015 0.000 0.294 352 G HA3 0.623 4.592 3.960 0.015 0.000 0.294 352 G C -2.067 172.386 174.900 -0.745 0.000 1.397 352 G CA -0.948 43.583 45.100 -0.950 0.000 0.790 352 G HN 1.009 nan 8.290 nan 0.000 0.486 353 K N -1.629 118.689 120.400 -0.136 0.000 2.533 353 K HA 0.769 5.098 4.320 0.015 0.000 0.272 353 K C -2.170 174.689 176.600 0.432 0.000 0.985 353 K CA -1.130 55.269 56.287 0.188 0.000 0.876 353 K CB 2.772 35.334 32.500 0.104 0.000 1.452 353 K HN 0.707 nan 8.250 nan 0.000 0.439 354 Y N 0.186 120.664 120.300 0.296 0.000 2.504 354 Y HA 0.617 5.176 4.550 0.015 0.000 0.344 354 Y C -1.926 174.126 175.900 0.253 0.000 1.023 354 Y CA -0.501 57.741 58.100 0.237 0.000 1.020 354 Y CB 2.449 41.008 38.460 0.165 0.000 1.282 354 Y HN 0.946 nan 8.280 nan 0.000 0.454 355 A N 6.349 128.750 122.820 -0.697 0.000 2.342 355 A HA 0.672 5.001 4.320 0.015 0.000 0.323 355 A C -0.808 176.365 177.584 -0.685 0.000 1.125 355 A CA -1.065 50.716 52.037 -0.427 0.000 0.785 355 A CB 0.823 19.695 19.000 -0.214 0.000 1.221 355 A HN 0.902 nan 8.150 nan 0.000 0.463 356 R N 2.473 122.845 120.500 -0.212 0.000 2.698 356 R HA 0.271 4.620 4.340 0.015 0.000 0.266 356 R C -0.327 175.916 176.300 -0.095 0.000 1.026 356 R CA 0.046 56.102 56.100 -0.073 0.000 1.102 356 R CB 0.102 30.459 30.300 0.095 0.000 0.978 356 R HN 0.650 nan 8.270 nan 0.000 0.436 357 M N 2.164 121.762 119.600 -0.004 0.000 2.240 357 M HA 0.152 4.641 4.480 0.015 0.000 0.333 357 M C 0.550 176.859 176.300 0.016 0.000 1.110 357 M CA 0.181 55.489 55.300 0.014 0.000 1.173 357 M CB 0.749 33.390 32.600 0.068 0.000 1.458 357 M HN 0.487 nan 8.290 nan 0.000 0.458 358 R N 1.148 121.653 120.500 0.008 0.000 2.489 358 R HA 0.440 4.790 4.340 0.015 0.000 0.287 358 R C 0.116 176.424 176.300 0.013 0.000 1.053 358 R CA 0.114 56.217 56.100 0.004 0.000 1.036 358 R CB 0.281 30.581 30.300 0.000 0.000 0.966 358 R HN 0.915 nan 8.270 nan 0.000 0.432 359 G N -0.230 108.569 108.800 -0.002 0.000 2.451 359 G HA2 0.380 4.349 3.960 0.015 0.000 0.292 359 G HA3 0.380 4.349 3.960 0.015 0.000 0.292 359 G C -0.480 174.372 174.900 -0.080 0.000 1.427 359 G CA -0.092 44.999 45.100 -0.016 0.000 0.792 359 G HN 0.508 nan 8.290 nan 0.000 0.498 360 A N -0.801 121.902 122.820 -0.195 0.000 1.943 360 A HA 0.399 4.729 4.320 0.015 0.000 0.213 360 A C 0.772 178.044 177.584 -0.521 0.000 1.181 360 A CA 0.926 52.714 52.037 -0.416 0.000 0.653 360 A CB -0.182 18.434 19.000 -0.639 0.000 0.833 360 A HN 0.629 nan 8.150 nan 0.000 0.451 361 H N -1.296 117.812 119.070 0.063 0.000 2.572 361 H HA 0.639 5.204 4.556 0.015 0.000 0.359 361 H C -0.829 174.555 175.328 0.092 0.000 1.134 361 H CA -0.017 56.073 56.048 0.071 0.000 1.187 361 H CB 1.548 31.352 29.762 0.071 0.000 1.597 361 H HN 0.158 nan 8.280 nan 0.000 0.524 362 T N 1.413 116.088 114.554 0.202 0.000 2.754 362 T HA 0.305 4.664 4.350 0.015 0.000 0.296 362 T C -1.449 173.338 174.700 0.145 0.000 1.205 362 T CA -0.886 61.310 62.100 0.161 0.000 1.009 362 T CB 1.950 70.892 68.868 0.123 0.000 1.368 362 T HN 0.762 nan 8.240 nan 0.000 0.509 363 N N 0.861 119.627 118.700 0.110 0.000 2.371 363 N HA 0.259 5.008 4.740 0.015 0.000 0.280 363 N C -0.189 175.335 175.510 0.024 0.000 1.084 363 N CA -0.350 52.735 53.050 0.059 0.000 0.892 363 N CB 1.998 40.500 38.487 0.026 0.000 1.653 363 N HN 0.525 nan 8.380 nan 0.000 0.480 364 D N 1.813 122.263 120.400 0.084 0.000 2.133 364 D HA -0.110 4.540 4.640 0.015 0.000 0.195 364 D C 1.770 178.042 176.300 -0.046 0.000 0.997 364 D CA 1.399 55.513 54.000 0.191 0.000 0.840 364 D CB 0.162 41.129 40.800 0.278 0.000 0.947 364 D HN 0.418 nan 8.370 nan 0.000 0.452 365 V N 0.695 120.410 119.914 -0.330 0.000 2.343 365 V HA -0.232 3.898 4.120 0.015 0.000 0.247 365 V C 2.253 178.004 176.094 -0.571 0.000 1.051 365 V CA 1.535 63.462 62.300 -0.623 0.000 1.036 365 V CB -0.381 30.642 31.823 -1.333 0.000 0.654 365 V HN 0.192 nan 8.190 nan 0.000 0.451 366 K N -0.279 119.845 120.400 -0.461 0.000 2.097 366 K HA -0.198 4.131 4.320 0.015 0.000 0.206 366 K C 2.313 178.779 176.600 -0.223 0.000 1.049 366 K CA 1.490 57.644 56.287 -0.222 0.000 0.933 366 K CB -0.175 32.298 32.500 -0.045 0.000 0.717 366 K HN 0.547 nan 8.250 nan 0.000 0.442 367 Q N 0.382 120.039 119.800 -0.238 0.000 2.083 367 Q HA -0.114 4.236 4.340 0.015 0.000 0.198 367 Q C 2.107 177.595 176.000 -0.853 0.000 0.969 367 Q CA 0.790 56.393 55.803 -0.333 0.000 0.838 367 Q CB -0.074 28.615 28.738 -0.081 0.000 0.900 367 Q HN 0.148 nan 8.270 nan 0.000 0.436 368 L N 0.581 121.211 121.223 -0.989 0.000 2.042 368 L HA -0.182 4.167 4.340 0.015 0.000 0.210 368 L C 2.035 178.418 176.870 -0.812 0.000 1.076 368 L CA 2.023 56.213 54.840 -1.083 0.000 0.749 368 L CB -0.883 40.749 42.059 -0.712 0.000 0.893 368 L HN 0.123 nan 8.230 nan 0.000 0.432 369 T N -0.495 113.686 114.554 -0.622 0.000 2.746 369 T HA -0.183 4.176 4.350 0.015 0.000 0.267 369 T C 1.681 176.075 174.700 -0.510 0.000 1.039 369 T CA 1.778 63.568 62.100 -0.517 0.000 1.142 369 T CB -0.227 68.498 68.868 -0.238 0.000 0.866 369 T HN 0.481 nan 8.240 nan 0.000 0.444 370 E N 1.125 121.026 120.200 -0.498 0.000 2.077 370 E HA -0.020 4.339 4.350 0.015 0.000 0.193 370 E C 2.543 178.612 176.600 -0.886 0.000 0.989 370 E CA 0.948 57.023 56.400 -0.540 0.000 0.800 370 E CB -0.240 29.235 29.700 -0.375 0.000 0.746 370 E HN 0.472 nan 8.360 nan 0.000 0.452 371 A N 0.900 123.046 122.820 -1.124 0.000 1.902 371 A HA -0.156 4.173 4.320 0.015 0.000 0.217 371 A C 2.500 179.671 177.584 -0.687 0.000 1.181 371 A CA 1.176 52.592 52.037 -1.035 0.000 0.623 371 A CB -0.706 17.833 19.000 -0.769 0.000 0.818 371 A HN 0.128 nan 8.150 nan 0.000 0.443 372 V N 0.169 119.649 119.914 -0.722 0.000 2.295 372 V HA -0.281 3.848 4.120 0.015 0.000 0.246 372 V C 2.796 178.561 176.094 -0.549 0.000 1.049 372 V CA 2.151 63.956 62.300 -0.826 0.000 1.024 372 V CB -0.734 30.419 31.823 -1.115 0.000 0.648 372 V HN 0.564 nan 8.190 nan 0.000 0.447 373 Q N 0.116 119.643 119.800 -0.456 0.000 2.061 373 Q HA -0.247 4.103 4.340 0.015 0.000 0.204 373 Q C 2.223 178.095 176.000 -0.213 0.000 0.984 373 Q CA 1.915 57.555 55.803 -0.272 0.000 0.846 373 Q CB -0.599 28.011 28.738 -0.213 0.000 0.902 373 Q HN 0.659 nan 8.270 nan 0.000 0.421 374 K N 0.597 120.826 120.400 -0.286 0.000 2.057 374 K HA -0.109 4.220 4.320 0.015 0.000 0.207 374 K C 2.102 178.607 176.600 -0.158 0.000 1.049 374 K CA 1.029 57.200 56.287 -0.194 0.000 0.931 374 K CB -0.132 32.238 32.500 -0.216 0.000 0.714 374 K HN 0.141 nan 8.250 nan 0.000 0.440 375 I N 0.765 121.193 120.570 -0.238 0.000 2.394 375 I HA -0.214 3.966 4.170 0.015 0.000 0.251 375 I C 2.126 178.241 176.117 -0.003 0.000 1.136 375 I CA 1.106 62.283 61.300 -0.205 0.000 1.425 375 I CB -0.248 37.574 38.000 -0.297 0.000 1.079 375 I HN 0.208 nan 8.210 nan 0.000 0.425 376 T N -0.007 114.581 114.554 0.057 0.000 2.708 376 T HA -0.164 4.196 4.350 0.015 0.000 0.266 376 T C 1.942 176.664 174.700 0.036 0.000 1.037 376 T CA 2.092 64.251 62.100 0.099 0.000 1.146 376 T CB -0.303 68.607 68.868 0.070 0.000 0.865 376 T HN 0.350 nan 8.240 nan 0.000 0.435 377 T N 1.510 116.061 114.554 -0.005 0.000 2.777 377 T HA -0.090 4.269 4.350 0.015 0.000 0.266 377 T C 1.948 176.634 174.700 -0.023 0.000 1.040 377 T CA 1.390 63.484 62.100 -0.010 0.000 1.141 377 T CB -0.220 68.637 68.868 -0.018 0.000 0.868 377 T HN 0.595 nan 8.240 nan 0.000 0.444 378 E N 0.879 121.060 120.200 -0.032 0.000 2.106 378 E HA -0.109 4.250 4.350 0.015 0.000 0.192 378 E C 2.099 178.633 176.600 -0.110 0.000 0.984 378 E CA 1.189 57.547 56.400 -0.070 0.000 0.806 378 E CB -0.065 29.610 29.700 -0.041 0.000 0.750 378 E HN 0.337 nan 8.360 nan 0.000 0.458 379 S N 0.554 116.267 115.700 0.020 0.000 2.406 379 S HA -0.062 4.417 4.470 0.015 0.000 0.228 379 S C 1.835 176.492 174.600 0.095 0.000 1.020 379 S CA 0.593 58.909 58.200 0.193 0.000 0.965 379 S CB -0.044 63.314 63.200 0.264 0.000 0.798 379 S HN 0.302 nan 8.310 nan 0.000 0.488 380 I N 1.429 122.017 120.570 0.029 0.000 2.252 380 I HA -0.078 4.101 4.170 0.015 0.000 0.245 380 I C 2.298 178.385 176.117 -0.049 0.000 1.102 380 I CA 0.892 62.199 61.300 0.012 0.000 1.385 380 I CB -1.542 36.466 38.000 0.013 0.000 1.064 380 I HN 0.136 nan 8.210 nan 0.000 0.414 381 V N 1.358 121.215 119.914 -0.094 0.000 2.255 381 V HA -0.266 3.863 4.120 0.015 0.000 0.247 381 V C 2.469 178.420 176.094 -0.237 0.000 1.051 381 V CA 1.897 64.117 62.300 -0.132 0.000 1.018 381 V CB -0.360 31.385 31.823 -0.130 0.000 0.641 381 V HN 0.270 nan 8.190 nan 0.000 0.445 382 I N -1.830 118.474 120.570 -0.442 0.000 2.333 382 I HA -0.163 4.016 4.170 0.015 0.000 0.246 382 I C 1.960 177.583 176.117 -0.823 0.000 1.106 382 I CA 1.454 62.274 61.300 -0.799 0.000 1.411 382 I CB -0.216 36.871 38.000 -1.521 0.000 1.082 382 I HN 0.411 nan 8.210 nan 0.000 0.420 383 W N 0.161 121.313 121.300 -0.247 0.000 2.870 383 W HA 0.382 5.051 4.660 0.015 0.000 0.358 383 W C 1.362 177.773 176.519 -0.181 0.000 1.043 383 W CA 0.477 57.608 57.345 -0.357 0.000 1.692 383 W CB -0.159 28.939 29.460 -0.604 0.000 1.100 383 W HN 0.285 nan 8.180 nan 0.000 0.557 384 G N 2.707 111.533 108.800 0.043 0.000 2.179 384 G HA2 -0.315 3.654 3.960 0.015 0.000 0.257 384 G HA3 -0.315 3.654 3.960 0.015 0.000 0.257 384 G C 0.153 175.095 174.900 0.069 0.000 1.010 384 G CA 1.099 46.227 45.100 0.047 0.000 0.736 384 G HN 0.374 nan 8.290 nan 0.000 0.513 385 K N -1.827 118.627 120.400 0.090 0.000 2.575 385 K HA 0.650 4.979 4.320 0.015 0.000 0.279 385 K C -0.801 175.831 176.600 0.053 0.000 0.969 385 K CA -0.916 55.410 56.287 0.065 0.000 0.868 385 K CB 0.760 33.292 32.500 0.054 0.000 1.457 385 K HN 0.001 nan 8.250 nan 0.000 0.426 386 T N 3.464 118.036 114.554 0.030 0.000 2.817 386 T HA 0.334 4.693 4.350 0.015 0.000 0.293 386 T C -2.205 172.434 174.700 -0.102 0.000 0.964 386 T CA -0.963 61.144 62.100 0.012 0.000 1.085 386 T CB 0.815 69.728 68.868 0.074 0.000 0.921 386 T HN 0.439 nan 8.240 nan 0.000 0.502 387 P HA 0.328 nan 4.420 nan 0.000 0.279 387 P C -0.774 176.210 177.300 -0.526 0.000 1.252 387 P CA -0.812 62.014 63.100 -0.458 0.000 0.811 387 P CB 1.047 32.359 31.700 -0.647 0.000 1.035 388 K N 1.282 121.429 120.400 -0.421 0.000 2.276 388 K HA 0.329 4.659 4.320 0.015 0.000 0.283 388 K C -0.216 176.137 176.600 -0.412 0.000 1.044 388 K CA -0.118 56.001 56.287 -0.279 0.000 0.944 388 K CB 0.129 32.520 32.500 -0.181 0.000 1.012 388 K HN 0.325 nan 8.250 nan 0.000 0.472 389 F N 1.900 121.800 119.950 -0.084 0.000 2.379 389 F HA 0.294 4.830 4.527 0.016 0.000 0.332 389 F C 0.565 176.374 175.800 0.015 0.000 1.096 389 F CA -0.479 57.477 58.000 -0.073 0.000 1.105 389 F CB 1.139 40.069 39.000 -0.116 0.000 1.189 389 F HN 0.156 nan 8.300 nan 0.000 0.515 390 K N 4.316 124.823 120.400 0.177 0.000 2.483 390 K HA 0.585 4.914 4.320 0.015 0.000 0.256 390 K C -1.367 175.339 176.600 0.176 0.000 0.961 390 K CA -0.396 55.981 56.287 0.150 0.000 0.873 390 K CB 1.553 34.087 32.500 0.056 0.000 1.107 390 K HN 0.486 nan 8.250 nan 0.000 0.432 391 L N 3.774 125.143 121.223 0.243 0.000 2.354 391 L HA 0.504 4.853 4.340 0.015 0.000 0.269 391 L C -2.068 174.928 176.870 0.210 0.000 1.005 391 L CA -2.225 52.697 54.840 0.138 0.000 0.819 391 L CB 2.128 44.108 42.059 -0.132 0.000 1.311 391 L HN 0.405 nan 8.230 nan 0.000 0.423 392 P HA 0.218 nan 4.420 nan 0.000 0.214 392 P C -0.662 176.839 177.300 0.335 0.000 1.807 392 P CA 0.325 63.570 63.100 0.241 0.000 0.921 392 P CB 0.228 32.028 31.700 0.166 0.000 1.835 393 I N -0.281 120.555 120.570 0.444 0.000 2.644 393 I HA 0.224 4.403 4.170 0.015 0.000 0.291 393 I C -0.519 175.797 176.117 0.331 0.000 1.180 393 I CA -0.858 60.597 61.300 0.257 0.000 1.040 393 I CB 2.471 40.469 38.000 -0.003 0.000 1.255 393 I HN -0.170 nan 8.210 nan 0.000 0.422 394 Q N 6.005 125.775 119.800 -0.050 0.000 2.364 394 Q HA 0.113 4.462 4.340 0.015 0.000 0.267 394 Q C 0.682 176.786 176.000 0.174 0.000 0.999 394 Q CA -0.180 55.435 55.803 -0.313 0.000 0.886 394 Q CB 1.027 29.533 28.738 -0.387 0.000 1.243 394 Q HN 0.562 nan 8.270 nan 0.000 0.415 395 K N 2.201 122.681 120.400 0.134 0.000 2.074 395 K HA -0.233 4.096 4.320 0.015 0.000 0.209 395 K C 1.637 178.404 176.600 0.278 0.000 1.048 395 K CA 1.513 57.953 56.287 0.254 0.000 0.926 395 K CB 0.049 32.545 32.500 -0.006 0.000 0.713 395 K HN 0.677 nan 8.250 nan 0.000 0.444 396 E N -0.002 120.260 120.200 0.104 0.000 2.072 396 E HA -0.126 4.233 4.350 0.015 0.000 0.191 396 E C 1.670 178.321 176.600 0.085 0.000 0.985 396 E CA 1.417 57.856 56.400 0.065 0.000 0.801 396 E CB 0.147 29.841 29.700 -0.011 0.000 0.750 396 E HN 0.211 nan 8.360 nan 0.000 0.452 397 T N 0.787 115.396 114.554 0.093 0.000 2.684 397 T HA -0.203 4.156 4.350 0.015 0.000 0.267 397 T C 1.235 176.065 174.700 0.217 0.000 1.036 397 T CA 1.298 63.454 62.100 0.094 0.000 1.148 397 T CB -0.498 68.400 68.868 0.050 0.000 0.863 397 T HN 0.457 nan 8.240 nan 0.000 0.436 398 W N 2.039 123.446 121.300 0.177 0.000 2.355 398 W HA -0.174 4.495 4.660 0.015 0.000 0.309 398 W C 2.239 178.997 176.519 0.397 0.000 1.206 398 W CA 1.684 59.212 57.345 0.304 0.000 1.284 398 W CB -0.183 29.522 29.460 0.409 0.000 1.145 398 W HN 0.395 nan 8.180 nan 0.000 0.502 399 E N -0.181 120.124 120.200 0.175 0.000 2.077 399 E HA -0.210 4.149 4.350 0.015 0.000 0.193 399 E C 2.033 178.338 176.600 -0.492 0.000 0.989 399 E CA 2.487 58.773 56.400 -0.191 0.000 0.800 399 E CB -0.430 29.266 29.700 -0.007 0.000 0.746 399 E HN -0.007 nan 8.360 nan 0.000 0.452 400 T N 0.917 115.343 114.554 -0.214 0.000 2.746 400 T HA -0.193 4.166 4.350 0.015 0.000 0.267 400 T C 1.192 175.758 174.700 -0.223 0.000 1.039 400 T CA 1.279 63.257 62.100 -0.204 0.000 1.142 400 T CB -0.503 68.321 68.868 -0.074 0.000 0.866 400 T HN 0.449 nan 8.240 nan 0.000 0.444 401 W N 1.843 122.950 121.300 -0.323 0.000 2.329 401 W HA -0.160 4.509 4.660 0.014 0.000 0.324 401 W C 2.341 178.649 176.519 -0.352 0.000 1.222 401 W CA 1.562 58.717 57.345 -0.316 0.000 1.270 401 W CB -0.633 28.648 29.460 -0.299 0.000 1.167 401 W HN 0.502 nan 8.180 nan 0.000 0.467 402 W N 2.587 123.460 121.300 -0.712 0.000 2.425 402 W HA -0.128 4.542 4.660 0.016 0.000 0.277 402 W C 1.958 178.223 176.519 -0.423 0.000 1.231 402 W CA 2.046 58.956 57.345 -0.725 0.000 1.248 402 W CB -1.543 27.460 29.460 -0.761 0.000 1.117 402 W HN -0.033 nan 8.180 nan 0.000 0.568 403 T N -1.328 112.572 114.554 -1.091 0.000 2.995 403 T HA -0.106 4.253 4.350 0.015 0.000 0.269 403 T C 1.361 175.799 174.700 -0.436 0.000 1.091 403 T CA 1.236 62.786 62.100 -0.915 0.000 1.128 403 T CB -0.280 67.987 68.868 -1.001 0.000 0.891 403 T HN 0.011 nan 8.240 nan 0.000 0.492 404 E N -0.219 119.741 120.200 -0.400 0.000 2.460 404 E HA 0.182 4.542 4.350 0.015 0.000 0.200 404 E C -0.267 176.198 176.600 -0.226 0.000 1.011 404 E CA -0.256 55.991 56.400 -0.255 0.000 0.912 404 E CB -0.045 29.533 29.700 -0.204 0.000 0.953 404 E HN 0.578 nan 8.360 nan 0.000 0.494 405 Y N 2.620 122.572 120.300 -0.580 0.000 2.425 405 Y HA -0.090 4.469 4.550 0.015 0.000 0.331 405 Y C 1.367 177.068 175.900 -0.330 0.000 1.157 405 Y CA -0.993 56.719 58.100 -0.647 0.000 1.372 405 Y CB 0.371 38.140 38.460 -1.152 0.000 1.253 405 Y HN 0.117 nan 8.280 nan 0.000 0.536 406 W N 4.311 125.250 121.300 -0.602 0.000 2.421 406 W HA -0.039 4.630 4.660 0.015 0.000 0.270 406 W C -0.673 175.548 176.519 -0.496 0.000 1.233 406 W CA 0.299 57.367 57.345 -0.461 0.000 1.226 406 W CB -0.344 28.902 29.460 -0.357 0.000 1.121 406 W HN 0.515 nan 8.180 nan 0.000 0.579 407 Q N 0.627 119.404 119.800 -1.705 0.000 2.205 407 Q HA 0.551 4.900 4.340 0.015 0.000 0.249 407 Q C -0.212 175.474 176.000 -0.524 0.000 0.948 407 Q CA -0.593 54.458 55.803 -1.253 0.000 0.895 407 Q CB 1.941 29.821 28.738 -1.430 0.000 1.249 407 Q HN -0.022 nan 8.270 nan 0.000 0.458 408 A N 1.153 123.796 122.820 -0.294 0.000 2.401 408 A HA 0.457 4.786 4.320 0.015 0.000 0.259 408 A C -0.120 177.466 177.584 0.003 0.000 1.103 408 A CA 0.240 52.220 52.037 -0.095 0.000 0.789 408 A CB 0.796 19.749 19.000 -0.077 0.000 1.035 408 A HN 0.564 nan 8.150 nan 0.000 0.491 409 T N 2.194 116.817 114.554 0.116 0.000 2.868 409 T HA 0.621 4.980 4.350 0.015 0.000 0.306 409 T C -1.903 173.008 174.700 0.352 0.000 1.224 409 T CA -0.419 61.828 62.100 0.245 0.000 1.012 409 T CB 1.125 70.218 68.868 0.375 0.000 1.221 409 T HN 1.096 nan 8.240 nan 0.000 0.499 410 W N 4.952 126.340 121.300 0.146 0.000 3.479 410 W HA 0.586 5.255 4.660 0.015 0.000 0.304 410 W C -2.743 173.769 176.519 -0.012 0.000 1.243 410 W CA -0.936 56.466 57.345 0.095 0.000 1.202 410 W CB 1.021 30.458 29.460 -0.038 0.000 1.346 410 W HN 0.670 nan 8.180 nan 0.000 0.539 411 I N 7.082 127.122 120.570 -0.883 0.000 2.498 411 I HA 0.313 4.492 4.170 0.015 0.000 0.290 411 I C -1.714 173.440 176.117 -1.605 0.000 1.032 411 I CA -2.220 58.352 61.300 -1.213 0.000 1.073 411 I CB 2.780 39.855 38.000 -1.541 0.000 1.251 411 I HN 0.081 nan 8.210 nan 0.000 0.426 412 P HA 0.046 nan 4.420 nan 0.000 0.275 412 P C -0.483 176.697 177.300 -0.200 0.000 1.266 412 P CA -0.408 62.378 63.100 -0.523 0.000 0.793 412 P CB 0.491 32.179 31.700 -0.020 0.000 1.074 413 E N 0.882 121.079 120.200 -0.004 0.000 3.311 413 E HA -0.108 4.251 4.350 0.015 0.000 0.264 413 E C -0.664 176.045 176.600 0.181 0.000 0.875 413 E CA 0.597 57.033 56.400 0.059 0.000 0.969 413 E CB -0.040 29.692 29.700 0.053 0.000 0.910 413 E HN 0.353 nan 8.360 nan 0.000 0.548 414 W N 3.099 124.330 121.300 -0.114 0.000 3.074 414 W HA 0.575 5.244 4.660 0.015 0.000 0.332 414 W C -1.394 175.098 176.519 -0.046 0.000 1.253 414 W CA -0.901 56.399 57.345 -0.074 0.000 1.180 414 W CB 0.655 30.013 29.460 -0.170 0.000 1.445 414 W HN 0.377 nan 8.180 nan 0.000 0.573 415 E N 1.220 121.463 120.200 0.073 0.000 2.317 415 E HA 0.346 4.705 4.350 0.015 0.000 0.270 415 E C -1.582 175.146 176.600 0.212 0.000 0.885 415 E CA -1.068 55.262 56.400 -0.117 0.000 0.760 415 E CB 3.213 32.872 29.700 -0.067 0.000 1.227 415 E HN 0.269 nan 8.360 nan 0.000 0.434 416 F N 2.677 122.613 119.950 -0.023 0.000 2.495 416 F HA 0.264 4.800 4.527 0.015 0.000 0.365 416 F C -0.693 175.178 175.800 0.119 0.000 1.090 416 F CA -0.304 57.812 58.000 0.192 0.000 1.235 416 F CB 0.739 39.815 39.000 0.126 0.000 1.119 416 F HN 0.140 nan 8.300 nan 0.000 0.562 417 V N 7.582 127.169 119.914 -0.544 0.000 2.407 417 V HA 0.280 4.409 4.120 0.015 0.000 0.291 417 V C -0.463 175.042 176.094 -0.982 0.000 1.018 417 V CA -0.799 61.133 62.300 -0.614 0.000 0.842 417 V CB 1.035 32.742 31.823 -0.193 0.000 0.996 417 V HN 0.829 nan 8.190 nan 0.000 0.426 418 N N 4.963 123.024 118.700 -1.065 0.000 3.103 418 N HA 0.106 4.855 4.740 0.015 0.000 0.305 418 N C -0.098 175.310 175.510 -0.170 0.000 1.232 418 N CA 0.313 53.014 53.050 -0.582 0.000 1.190 418 N CB -0.051 38.302 38.487 -0.223 0.000 1.461 418 N HN 0.843 nan 8.380 nan 0.000 0.538 419 T N 0.068 114.559 114.554 -0.105 0.000 2.934 419 T HA 0.475 4.835 4.350 0.015 0.000 0.328 419 T C -2.679 172.036 174.700 0.025 0.000 1.068 419 T CA -1.979 60.106 62.100 -0.024 0.000 1.018 419 T CB 1.491 70.345 68.868 -0.024 0.000 1.009 419 T HN 0.023 nan 8.240 nan 0.000 0.471 420 P HA 0.170 nan 4.420 nan 0.000 0.267 420 P C -2.140 175.177 177.300 0.029 0.000 1.195 420 P CA -0.695 62.435 63.100 0.051 0.000 0.773 420 P CB -0.076 31.653 31.700 0.048 0.000 0.837 421 P HA 0.200 nan 4.420 nan 0.000 0.286 421 P C -0.706 176.635 177.300 0.070 0.000 1.269 421 P CA -0.059 63.068 63.100 0.045 0.000 0.787 421 P CB 0.733 32.450 31.700 0.027 0.000 0.920 422 L N 2.641 123.923 121.223 0.099 0.000 2.417 422 L HA 0.251 4.600 4.340 0.015 0.000 0.268 422 L C 0.646 177.576 176.870 0.101 0.000 1.158 422 L CA -0.966 53.954 54.840 0.132 0.000 0.819 422 L CB 0.743 42.894 42.059 0.154 0.000 1.112 422 L HN 0.150 nan 8.230 nan 0.000 0.458 423 V N 3.131 123.117 119.914 0.120 0.000 2.530 423 V HA 0.281 4.410 4.120 0.015 0.000 0.282 423 V C 0.206 176.294 176.094 -0.010 0.000 1.048 423 V CA -0.236 62.126 62.300 0.103 0.000 0.997 423 V CB 1.111 33.016 31.823 0.135 0.000 0.987 423 V HN 0.868 nan 8.190 nan 0.000 0.477 424 K N 4.403 124.742 120.400 -0.101 0.000 2.466 424 K HA 0.726 5.055 4.320 0.015 0.000 0.277 424 K C -1.617 174.793 176.600 -0.317 0.000 1.039 424 K CA -1.113 55.017 56.287 -0.262 0.000 0.904 424 K CB 1.751 33.977 32.500 -0.456 0.000 1.506 424 K HN 0.323 nan 8.250 nan 0.000 0.441 425 L N 1.536 122.578 121.223 -0.301 0.000 2.275 425 L HA 0.303 4.652 4.340 0.015 0.000 0.288 425 L C -0.071 176.620 176.870 -0.299 0.000 1.046 425 L CA -0.623 54.098 54.840 -0.198 0.000 0.805 425 L CB 0.577 42.587 42.059 -0.081 0.000 1.193 425 L HN 0.700 nan 8.230 nan 0.000 0.426 426 W N 2.569 123.812 121.300 -0.095 0.000 2.737 426 W HA 0.036 4.705 4.660 0.016 0.000 0.262 426 W C 0.027 176.625 176.519 0.132 0.000 1.282 426 W CA -0.018 57.340 57.345 0.021 0.000 1.386 426 W CB 0.165 29.678 29.460 0.088 0.000 1.099 426 W HN 0.469 nan 8.180 nan 0.000 0.621 427 Y N -2.589 117.839 120.300 0.213 0.000 2.624 427 Y HA 0.566 5.128 4.550 0.020 0.000 0.334 427 Y C -1.105 174.862 175.900 0.112 0.000 1.155 427 Y CA -2.289 55.897 58.100 0.143 0.000 1.046 427 Y CB 0.612 39.159 38.460 0.145 0.000 1.316 427 Y HN -0.193 nan 8.280 nan 0.000 0.457 428 Q N 2.950 122.925 119.800 0.292 0.000 2.295 428 Q HA 0.483 4.833 4.340 0.015 0.000 0.259 428 Q C -1.503 174.619 176.000 0.204 0.000 0.966 428 Q CA -0.613 55.303 55.803 0.187 0.000 0.763 428 Q CB 1.821 30.609 28.738 0.084 0.000 1.283 428 Q HN 0.875 nan 8.270 nan 0.000 0.445 429 L N 2.105 123.465 121.223 0.228 0.000 2.483 429 L HA 0.144 4.493 4.340 0.015 0.000 0.275 429 L C 0.751 177.704 176.870 0.139 0.000 1.220 429 L CA -0.032 54.909 54.840 0.168 0.000 0.833 429 L CB 0.215 42.361 42.059 0.144 0.000 1.102 429 L HN 0.462 nan 8.230 nan 0.000 0.490 430 E N 1.607 121.906 120.200 0.165 0.000 2.373 430 E HA 0.087 4.446 4.350 0.015 0.000 0.263 430 E C 0.237 176.978 176.600 0.236 0.000 1.073 430 E CA -0.089 56.413 56.400 0.169 0.000 0.894 430 E CB 1.064 30.868 29.700 0.173 0.000 1.008 430 E HN 0.416 nan 8.360 nan 0.000 0.420 431 K N 0.681 121.158 120.400 0.130 0.000 2.352 431 K HA 0.086 4.415 4.320 0.015 0.000 0.194 431 K C 0.103 176.750 176.600 0.077 0.000 1.038 431 K CA 0.398 56.765 56.287 0.133 0.000 1.023 431 K CB 0.609 33.139 32.500 0.050 0.000 0.840 431 K HN 0.323 nan 8.250 nan 0.000 0.519 432 E N 0.750 120.863 120.200 -0.145 0.000 2.343 432 E HA 0.282 4.641 4.350 0.015 0.000 0.270 432 E C -2.744 173.292 176.600 -0.941 0.000 0.895 432 E CA -2.507 53.618 56.400 -0.459 0.000 0.767 432 E CB 1.730 31.291 29.700 -0.232 0.000 1.248 432 E HN -0.123 nan 8.360 nan 0.000 0.440 433 P HA 0.108 nan 4.420 nan 0.000 0.267 433 P C -0.057 177.021 177.300 -0.370 0.000 1.200 433 P CA 0.215 62.756 63.100 -0.932 0.000 0.772 433 P CB 0.593 32.007 31.700 -0.477 0.000 0.855 434 I N 2.301 122.763 120.570 -0.179 0.000 2.325 434 I HA 0.122 4.302 4.170 0.015 0.000 0.291 434 I C 0.652 176.739 176.117 -0.050 0.000 1.019 434 I CA -0.948 60.303 61.300 -0.082 0.000 1.302 434 I CB 1.080 39.068 38.000 -0.020 0.000 1.401 434 I HN 0.034 nan 8.210 nan 0.000 0.485 435 V N 6.372 126.257 119.914 -0.047 0.000 2.572 435 V HA 0.263 4.392 4.120 0.015 0.000 0.291 435 V C 1.260 177.347 176.094 -0.012 0.000 1.039 435 V CA 1.138 63.421 62.300 -0.029 0.000 1.055 435 V CB 0.618 32.424 31.823 -0.029 0.000 0.969 435 V HN 1.160 nan 8.190 nan 0.000 0.482 436 G N 3.934 112.732 108.800 -0.002 0.000 2.267 436 G HA2 -0.174 3.795 3.960 0.015 0.000 0.257 436 G HA3 -0.174 3.795 3.960 0.015 0.000 0.257 436 G C 0.446 175.355 174.900 0.016 0.000 0.998 436 G CA 0.216 45.319 45.100 0.006 0.000 0.620 436 G HN 1.511 nan 8.290 nan 0.000 0.529 437 A N 0.394 123.225 122.820 0.019 0.000 2.331 437 A HA 0.655 4.985 4.320 0.015 0.000 0.283 437 A C 0.422 178.043 177.584 0.061 0.000 1.142 437 A CA 0.532 52.591 52.037 0.037 0.000 0.812 437 A CB 0.488 19.507 19.000 0.031 0.000 1.074 437 A HN 0.667 nan 8.150 nan 0.000 0.497 438 E N 1.385 121.642 120.200 0.095 0.000 2.442 438 E HA 0.114 4.473 4.350 0.015 0.000 0.262 438 E C -0.581 176.127 176.600 0.179 0.000 1.004 438 E CA 0.403 56.875 56.400 0.121 0.000 0.928 438 E CB 0.388 30.196 29.700 0.179 0.000 0.937 438 E HN 0.539 nan 8.360 nan 0.000 0.446 439 T N 5.269 119.877 114.554 0.089 0.000 2.743 439 T HA 0.284 4.643 4.350 0.015 0.000 0.292 439 T C -0.931 173.770 174.700 0.000 0.000 0.972 439 T CA -0.344 61.786 62.100 0.050 0.000 0.967 439 T CB -0.042 68.818 68.868 -0.014 0.000 0.926 439 T HN 0.228 nan 8.240 nan 0.000 0.459 440 F N 3.133 122.959 119.950 -0.206 0.000 2.391 440 F HA 0.401 4.930 4.527 0.004 0.000 0.359 440 F C -0.087 175.587 175.800 -0.210 0.000 1.122 440 F CA -1.301 56.596 58.000 -0.172 0.000 1.120 440 F CB 0.583 39.435 39.000 -0.248 0.000 1.142 440 F HN 0.513 nan 8.300 nan 0.000 0.483 441 Y N 3.391 123.763 120.300 0.121 0.000 2.367 441 Y HA 0.486 5.044 4.550 0.013 0.000 0.342 441 Y C 0.250 176.240 175.900 0.150 0.000 0.979 441 Y CA -0.907 57.248 58.100 0.091 0.000 1.161 441 Y CB 0.932 39.412 38.460 0.034 0.000 1.155 441 Y HN 0.401 nan 8.280 nan 0.000 0.503 442 V N -0.087 119.963 119.914 0.227 0.000 2.994 442 V HA 0.859 4.988 4.120 0.015 0.000 0.318 442 V C -0.852 175.326 176.094 0.140 0.000 1.085 442 V CA -0.509 61.922 62.300 0.219 0.000 0.998 442 V CB 2.229 34.168 31.823 0.194 0.000 1.063 442 V HN 0.633 nan 8.190 nan 0.000 0.447 443 D N -0.436 120.037 120.400 0.122 0.000 2.728 443 D HA 0.699 5.348 4.640 0.015 0.000 0.249 443 D C -0.588 175.753 176.300 0.068 0.000 1.225 443 D CA 0.616 54.661 54.000 0.075 0.000 0.748 443 D CB 1.928 42.756 40.800 0.047 0.000 1.326 443 D HN 1.251 nan 8.370 nan 0.000 0.426 444 G N -0.571 108.262 108.800 0.055 0.000 2.692 444 G HA2 0.916 4.885 3.960 0.015 0.000 0.291 444 G HA3 0.916 4.885 3.960 0.015 0.000 0.291 444 G C -1.690 173.235 174.900 0.042 0.000 1.423 444 G CA -0.046 45.084 45.100 0.051 0.000 0.843 444 G HN 0.746 nan 8.290 nan 0.000 0.486 445 A N -1.024 121.818 122.820 0.036 0.000 2.608 445 A HA 1.033 5.363 4.320 0.015 0.000 0.292 445 A C -0.762 176.838 177.584 0.026 0.000 1.066 445 A CA 0.109 52.166 52.037 0.034 0.000 0.676 445 A CB 1.304 20.328 19.000 0.040 0.000 1.277 445 A HN 2.503 nan 8.150 nan 0.000 0.413 446 A N 1.034 123.867 122.820 0.021 0.000 2.515 446 A HA 0.736 5.065 4.320 0.015 0.000 0.298 446 A C -0.855 176.736 177.584 0.012 0.000 1.059 446 A CA -0.616 51.430 52.037 0.014 0.000 0.698 446 A CB 1.227 20.233 19.000 0.010 0.000 1.289 446 A HN 0.939 nan 8.150 nan 0.000 0.404 447 N N 1.391 120.097 118.700 0.009 0.000 2.411 447 N HA 0.047 4.797 4.740 0.015 0.000 0.259 447 N C 0.963 176.476 175.510 0.004 0.000 1.103 447 N CA -0.162 52.892 53.050 0.007 0.000 0.954 447 N CB 0.908 39.399 38.487 0.006 0.000 1.085 447 N HN 0.792 nan 8.380 nan 0.000 0.485 448 R N 2.999 123.501 120.500 0.003 0.000 2.117 448 R HA -0.156 4.193 4.340 0.015 0.000 0.243 448 R C 0.889 177.189 176.300 0.000 0.000 1.143 448 R CA 1.577 57.677 56.100 0.000 0.000 0.968 448 R CB 0.277 30.578 30.300 -0.000 0.000 0.863 448 R HN 0.600 nan 8.270 nan 0.000 0.444 449 E N -0.495 119.705 120.200 0.001 0.000 2.014 449 E HA -0.099 4.260 4.350 0.015 0.000 0.190 449 E C 2.098 178.699 176.600 0.001 0.000 0.980 449 E CA 1.964 58.364 56.400 0.001 0.000 0.807 449 E CB -0.767 28.933 29.700 0.001 0.000 0.770 449 E HN 0.506 nan 8.360 nan 0.000 0.451 450 T N -0.456 114.099 114.554 0.002 0.000 2.962 450 T HA -0.075 4.285 4.350 0.015 0.000 0.270 450 T C 0.736 175.438 174.700 0.003 0.000 1.088 450 T CA 1.006 63.107 62.100 0.003 0.000 1.127 450 T CB 0.011 68.881 68.868 0.003 0.000 0.883 450 T HN -0.039 nan 8.240 nan 0.000 0.493 451 K N 0.124 120.526 120.400 0.003 0.000 3.391 451 K HA -0.100 4.229 4.320 0.015 0.000 0.307 451 K C -0.191 176.413 176.600 0.006 0.000 1.304 451 K CA 0.327 56.616 56.287 0.004 0.000 0.904 451 K CB -2.651 29.851 32.500 0.003 0.000 1.293 451 K HN 0.522 nan 8.250 nan 0.000 0.470 452 L N 0.296 121.522 121.223 0.007 0.000 2.350 452 L HA 0.591 4.941 4.340 0.015 0.000 0.275 452 L C 1.187 178.063 176.870 0.010 0.000 1.099 452 L CA 0.212 55.057 54.840 0.008 0.000 0.808 452 L CB 1.515 43.578 42.059 0.006 0.000 1.149 452 L HN 0.295 nan 8.230 nan 0.000 0.442 453 G N 2.053 110.861 108.800 0.012 0.000 2.663 453 G HA2 0.649 4.618 3.960 0.015 0.000 0.299 453 G HA3 0.649 4.618 3.960 0.015 0.000 0.299 453 G C -1.792 173.118 174.900 0.016 0.000 1.372 453 G CA -0.576 44.533 45.100 0.015 0.000 0.781 453 G HN 0.451 nan 8.290 nan 0.000 0.491 454 K N -1.161 119.250 120.400 0.019 0.000 2.532 454 K HA 0.740 5.069 4.320 0.015 0.000 0.265 454 K C -1.057 175.559 176.600 0.026 0.000 0.948 454 K CA -0.670 55.626 56.287 0.016 0.000 0.842 454 K CB 2.749 35.253 32.500 0.007 0.000 1.392 454 K HN 0.916 nan 8.250 nan 0.000 0.436 455 A N 0.701 123.535 122.820 0.025 0.000 2.498 455 A HA 0.961 5.290 4.320 0.015 0.000 0.298 455 A C -0.727 176.865 177.584 0.014 0.000 1.075 455 A CA -0.215 51.847 52.037 0.042 0.000 0.714 455 A CB 2.019 21.061 19.000 0.071 0.000 1.299 455 A HN 0.814 nan 8.150 nan 0.000 0.407 456 G N -0.671 108.149 108.800 0.033 0.000 2.341 456 G HA2 0.675 4.644 3.960 0.015 0.000 0.299 456 G HA3 0.675 4.644 3.960 0.015 0.000 0.299 456 G C -1.547 173.401 174.900 0.080 0.000 1.274 456 G CA 0.319 45.389 45.100 -0.050 0.000 0.853 456 G HN 2.220 nan 8.290 nan 0.000 0.493 457 Y N -2.040 118.313 120.300 0.088 0.000 2.677 457 Y HA 0.785 5.333 4.550 -0.004 0.000 0.334 457 Y C -0.811 175.113 175.900 0.040 0.000 1.196 457 Y CA -1.408 56.757 58.100 0.109 0.000 1.059 457 Y CB 1.131 39.725 38.460 0.222 0.000 1.315 457 Y HN 1.406 nan 8.280 nan 0.000 0.455 458 V N -0.460 119.651 119.914 0.329 0.000 2.841 458 V HA 0.964 5.094 4.120 0.015 0.000 0.310 458 V C -0.418 175.747 176.094 0.119 0.000 1.090 458 V CA -0.115 62.286 62.300 0.167 0.000 0.930 458 V CB 1.071 32.926 31.823 0.053 0.000 1.014 458 V HN 1.463 nan 8.190 nan 0.000 0.425 459 T N -0.061 114.464 114.554 -0.049 0.000 2.910 459 T HA 0.413 4.773 4.350 0.015 0.000 0.287 459 T C 0.800 175.472 174.700 -0.047 0.000 1.050 459 T CA -0.044 61.959 62.100 -0.160 0.000 1.011 459 T CB 1.619 70.113 68.868 -0.622 0.000 1.195 459 T HN 1.027 nan 8.240 nan 0.000 0.540 460 N N -0.043 118.655 118.700 -0.004 0.000 2.453 460 N HA -0.045 4.704 4.740 0.015 0.000 0.183 460 N C 1.319 176.815 175.510 -0.024 0.000 1.041 460 N CA 0.377 53.438 53.050 0.019 0.000 0.900 460 N CB -0.177 38.343 38.487 0.054 0.000 0.961 460 N HN 0.548 nan 8.380 nan 0.000 0.443 461 K N -0.774 119.588 120.400 -0.063 0.000 2.404 461 K HA 0.154 4.483 4.320 0.015 0.000 0.194 461 K C 0.732 177.304 176.600 -0.046 0.000 1.023 461 K CA 0.442 56.699 56.287 -0.049 0.000 1.094 461 K CB 0.410 32.877 32.500 -0.054 0.000 0.841 461 K HN 0.422 nan 8.250 nan 0.000 0.523 462 G N 2.252 111.020 108.800 -0.053 0.000 2.175 462 G HA2 -0.299 3.670 3.960 0.015 0.000 0.244 462 G HA3 -0.299 3.670 3.960 0.015 0.000 0.244 462 G C 0.088 174.971 174.900 -0.028 0.000 0.982 462 G CA -0.052 45.027 45.100 -0.036 0.000 0.641 462 G HN 0.333 nan 8.290 nan 0.000 0.527 463 R N 0.626 121.095 120.500 -0.052 0.000 2.643 463 R HA 0.521 4.870 4.340 0.015 0.000 0.270 463 R C -0.049 176.308 176.300 0.095 0.000 1.061 463 R CA 0.529 56.634 56.100 0.008 0.000 1.107 463 R CB 0.228 30.496 30.300 -0.053 0.000 0.999 463 R HN 0.459 nan 8.270 nan 0.000 0.460 464 Q N 1.708 121.582 119.800 0.124 0.000 2.472 464 Q HA 0.341 4.690 4.340 0.015 0.000 0.281 464 Q C -1.751 174.089 176.000 -0.267 0.000 0.997 464 Q CA -0.855 54.932 55.803 -0.027 0.000 0.828 464 Q CB 2.728 31.437 28.738 -0.047 0.000 1.443 464 Q HN 0.559 nan 8.270 nan 0.000 0.390 465 K N 0.847 120.888 120.400 -0.599 0.000 2.572 465 K HA 0.630 4.960 4.320 0.015 0.000 0.263 465 K C -2.066 174.296 176.600 -0.397 0.000 0.932 465 K CA -0.500 55.466 56.287 -0.535 0.000 0.838 465 K CB 2.064 34.123 32.500 -0.736 0.000 1.366 465 K HN 0.363 nan 8.250 nan 0.000 0.425 466 V N 3.129 122.917 119.914 -0.211 0.000 2.655 466 V HA 0.389 4.518 4.120 0.015 0.000 0.301 466 V C -1.042 175.005 176.094 -0.078 0.000 1.082 466 V CA -0.890 61.336 62.300 -0.125 0.000 0.899 466 V CB 1.843 33.617 31.823 -0.082 0.000 1.014 466 V HN 0.533 nan 8.190 nan 0.000 0.429 467 V N 6.944 126.829 119.914 -0.049 0.000 2.495 467 V HA 0.538 4.667 4.120 0.015 0.000 0.298 467 V C -2.198 173.894 176.094 -0.003 0.000 1.031 467 V CA -1.781 60.507 62.300 -0.019 0.000 0.871 467 V CB 2.456 34.279 31.823 -0.001 0.000 0.988 467 V HN 0.728 nan 8.190 nan 0.000 0.432 468 P HA 0.492 nan 4.420 nan 0.000 0.284 468 P C -1.320 175.988 177.300 0.013 0.000 1.253 468 P CA -0.279 62.824 63.100 0.005 0.000 0.800 468 P CB 1.568 33.269 31.700 0.001 0.000 0.961 469 L N 1.813 123.045 121.223 0.016 0.000 2.371 469 L HA 0.626 4.975 4.340 0.015 0.000 0.262 469 L C 0.676 177.556 176.870 0.016 0.000 1.006 469 L CA -0.638 54.214 54.840 0.020 0.000 0.818 469 L CB 2.427 44.502 42.059 0.028 0.000 1.354 469 L HN 0.397 nan 8.230 nan 0.000 0.415 470 T N -2.128 112.435 114.554 0.016 0.000 2.908 470 T HA 0.431 4.790 4.350 0.015 0.000 0.290 470 T C 0.026 174.734 174.700 0.013 0.000 1.034 470 T CA -0.707 61.401 62.100 0.012 0.000 1.010 470 T CB 1.510 70.385 68.868 0.011 0.000 1.068 470 T HN 0.633 nan 8.240 nan 0.000 0.481 471 N N 0.123 118.829 118.700 0.010 0.000 2.671 471 N HA -0.173 4.576 4.740 0.015 0.000 0.261 471 N C -0.590 174.926 175.510 0.010 0.000 1.053 471 N CA 1.387 54.442 53.050 0.008 0.000 0.732 471 N CB -1.077 37.415 38.487 0.008 0.000 0.887 471 N HN 1.010 nan 8.380 nan 0.000 0.546 472 T N -0.805 113.754 114.554 0.009 0.000 2.804 472 T HA 0.835 5.194 4.350 0.015 0.000 0.290 472 T C -0.485 174.216 174.700 0.002 0.000 1.099 472 T CA 0.244 62.350 62.100 0.010 0.000 1.011 472 T CB 1.299 70.178 68.868 0.017 0.000 1.291 472 T HN 0.454 nan 8.240 nan 0.000 0.523 473 T N -0.248 114.305 114.554 -0.003 0.000 2.838 473 T HA 0.468 4.827 4.350 0.015 0.000 0.292 473 T C 0.817 175.505 174.700 -0.019 0.000 1.113 473 T CA -0.847 61.243 62.100 -0.018 0.000 1.008 473 T CB 1.219 70.064 68.868 -0.039 0.000 1.259 473 T HN 0.419 nan 8.240 nan 0.000 0.520 474 N N 0.476 119.158 118.700 -0.029 0.000 2.043 474 N HA -0.139 4.611 4.740 0.015 0.000 0.193 474 N C 1.934 177.421 175.510 -0.039 0.000 1.037 474 N CA 1.712 54.750 53.050 -0.021 0.000 0.851 474 N CB -0.507 37.968 38.487 -0.021 0.000 1.027 474 N HN 0.661 nan 8.380 nan 0.000 0.422 475 Q N 0.744 120.463 119.800 -0.134 0.000 2.096 475 Q HA -0.159 4.190 4.340 0.015 0.000 0.208 475 Q C 1.865 177.857 176.000 -0.013 0.000 0.993 475 Q CA 1.474 57.128 55.803 -0.248 0.000 0.862 475 Q CB -0.138 28.202 28.738 -0.664 0.000 0.915 475 Q HN 0.441 nan 8.270 nan 0.000 0.416 476 K N -0.182 120.220 120.400 0.003 0.000 2.103 476 K HA -0.091 4.238 4.320 0.015 0.000 0.204 476 K C 2.325 178.971 176.600 0.076 0.000 1.052 476 K CA 1.627 57.954 56.287 0.065 0.000 0.945 476 K CB -0.189 32.336 32.500 0.042 0.000 0.722 476 K HN 0.368 nan 8.250 nan 0.000 0.443 477 T N -0.706 113.882 114.554 0.057 0.000 2.867 477 T HA -0.100 4.260 4.350 0.015 0.000 0.268 477 T C 1.670 176.423 174.700 0.089 0.000 1.057 477 T CA 0.985 63.125 62.100 0.066 0.000 1.136 477 T CB -0.116 68.780 68.868 0.047 0.000 0.874 477 T HN 0.245 nan 8.240 nan 0.000 0.466 478 E N 0.952 121.213 120.200 0.101 0.000 2.150 478 E HA 0.070 4.429 4.350 0.015 0.000 0.193 478 E C 2.142 178.825 176.600 0.138 0.000 0.985 478 E CA 0.805 57.280 56.400 0.124 0.000 0.814 478 E CB -0.260 29.533 29.700 0.156 0.000 0.752 478 E HN 0.479 nan 8.360 nan 0.000 0.466 479 L N 0.439 121.754 121.223 0.153 0.000 2.131 479 L HA -0.146 4.203 4.340 0.015 0.000 0.206 479 L C 2.613 179.564 176.870 0.134 0.000 1.087 479 L CA 0.717 55.633 54.840 0.127 0.000 0.767 479 L CB -0.114 42.020 42.059 0.124 0.000 0.917 479 L HN 0.099 nan 8.230 nan 0.000 0.441 480 Q N 0.432 120.315 119.800 0.138 0.000 2.084 480 Q HA -0.169 4.180 4.340 0.015 0.000 0.202 480 Q C 2.198 178.317 176.000 0.199 0.000 0.978 480 Q CA 2.002 57.913 55.803 0.180 0.000 0.844 480 Q CB -0.190 28.630 28.738 0.137 0.000 0.898 480 Q HN 0.429 nan 8.270 nan 0.000 0.426 481 A N 0.210 123.123 122.820 0.155 0.000 1.883 481 A HA -0.183 4.146 4.320 0.015 0.000 0.217 481 A C 2.138 179.827 177.584 0.175 0.000 1.186 481 A CA 1.639 53.774 52.037 0.164 0.000 0.624 481 A CB -0.850 18.234 19.000 0.139 0.000 0.822 481 A HN 0.480 nan 8.150 nan 0.000 0.444 482 I N -1.952 118.699 120.570 0.135 0.000 2.208 482 I HA -0.283 3.896 4.170 0.015 0.000 0.245 482 I C 2.468 178.639 176.117 0.090 0.000 1.097 482 I CA 1.756 63.106 61.300 0.083 0.000 1.363 482 I CB -0.362 37.669 38.000 0.052 0.000 1.051 482 I HN 0.543 nan 8.210 nan 0.000 0.413 483 Y N 1.473 121.775 120.300 0.003 0.000 2.181 483 Y HA -0.219 4.352 4.550 0.035 0.000 0.288 483 Y C 2.210 178.117 175.900 0.012 0.000 1.146 483 Y CA 1.481 59.575 58.100 -0.010 0.000 1.164 483 Y CB -0.418 38.046 38.460 0.007 0.000 0.982 483 Y HN 0.039 nan 8.280 nan 0.000 0.515 484 L N -0.492 120.721 121.223 -0.017 0.000 2.046 484 L HA -0.220 4.129 4.340 0.015 0.000 0.208 484 L C 2.792 179.671 176.870 0.016 0.000 1.077 484 L CA 1.226 56.065 54.840 -0.001 0.000 0.747 484 L CB -1.060 41.132 42.059 0.220 0.000 0.896 484 L HN 0.282 nan 8.230 nan 0.000 0.432 485 A N 0.167 122.973 122.820 -0.023 0.000 1.908 485 A HA -0.180 4.149 4.320 0.015 0.000 0.218 485 A C 2.261 179.407 177.584 -0.730 0.000 1.181 485 A CA 1.557 53.300 52.037 -0.491 0.000 0.627 485 A CB -0.725 18.071 19.000 -0.340 0.000 0.818 485 A HN 0.357 nan 8.150 nan 0.000 0.445 486 L N -0.986 119.985 121.223 -0.419 0.000 2.056 486 L HA -0.239 4.110 4.340 0.015 0.000 0.207 486 L C 2.904 179.579 176.870 -0.325 0.000 1.078 486 L CA 1.555 56.183 54.840 -0.353 0.000 0.749 486 L CB -0.573 41.377 42.059 -0.183 0.000 0.901 486 L HN 0.476 nan 8.230 nan 0.000 0.433 487 Q N -0.291 119.296 119.800 -0.355 0.000 2.124 487 Q HA -0.189 4.160 4.340 0.015 0.000 0.202 487 Q C 0.968 176.859 176.000 -0.181 0.000 0.977 487 Q CA 1.328 56.953 55.803 -0.295 0.000 0.850 487 Q CB 0.004 28.502 28.738 -0.400 0.000 0.901 487 Q HN 0.476 nan 8.270 nan 0.000 0.429 488 D N -0.083 120.213 120.400 -0.173 0.000 2.349 488 D HA 0.025 4.674 4.640 0.015 0.000 0.214 488 D C 0.155 176.422 176.300 -0.055 0.000 1.063 488 D CA 0.186 54.164 54.000 -0.036 0.000 0.847 488 D CB 0.327 41.235 40.800 0.181 0.000 0.933 488 D HN 0.110 nan 8.370 nan 0.000 0.513 489 S N -1.017 114.511 115.700 -0.286 0.000 2.722 489 S HA 0.722 5.201 4.470 0.015 0.000 0.292 489 S C 0.838 175.369 174.600 -0.115 0.000 1.135 489 S CA -0.769 57.282 58.200 -0.249 0.000 1.003 489 S CB 2.025 64.790 63.200 -0.725 0.000 1.067 489 S HN 0.036 nan 8.310 nan 0.000 0.546 490 G N -0.227 108.550 108.800 -0.039 0.000 2.486 490 G HA2 0.347 4.317 3.960 0.015 0.000 0.272 490 G HA3 0.347 4.317 3.960 0.015 0.000 0.272 490 G C 0.679 175.551 174.900 -0.046 0.000 1.426 490 G CA -0.822 44.264 45.100 -0.024 0.000 1.058 490 G HN 0.719 nan 8.290 nan 0.000 0.531 491 L N -0.605 120.604 121.223 -0.022 0.000 2.275 491 L HA 0.097 4.446 4.340 0.015 0.000 0.215 491 L C 0.887 177.746 176.870 -0.020 0.000 1.119 491 L CA 1.034 55.863 54.840 -0.019 0.000 0.790 491 L CB -0.292 41.766 42.059 -0.003 0.000 0.919 491 L HN 0.431 nan 8.230 nan 0.000 0.443 492 E N -0.413 119.777 120.200 -0.016 0.000 2.222 492 E HA 0.569 4.928 4.350 0.015 0.000 0.267 492 E C -1.267 175.324 176.600 -0.016 0.000 0.884 492 E CA -0.323 56.072 56.400 -0.009 0.000 0.764 492 E CB 3.342 33.045 29.700 0.005 0.000 1.169 492 E HN -0.183 nan 8.360 nan 0.000 0.413 493 V N 2.801 122.701 119.914 -0.022 0.000 3.000 493 V HA 0.320 4.449 4.120 0.015 0.000 0.300 493 V C -1.883 174.216 176.094 0.008 0.000 1.251 493 V CA -0.763 61.519 62.300 -0.030 0.000 0.972 493 V CB 2.358 34.061 31.823 -0.201 0.000 1.065 493 V HN 0.658 nan 8.190 nan 0.000 0.431 494 N N 5.548 124.284 118.700 0.059 0.000 2.421 494 N HA 0.637 5.387 4.740 0.015 0.000 0.285 494 N C -1.059 174.458 175.510 0.011 0.000 1.027 494 N CA -0.157 52.947 53.050 0.090 0.000 0.918 494 N CB 2.162 40.721 38.487 0.121 0.000 1.152 494 N HN 0.626 nan 8.380 nan 0.000 0.485 495 I N 1.662 122.198 120.570 -0.057 0.000 2.436 495 I HA 0.314 4.493 4.170 0.015 0.000 0.289 495 I C -0.473 175.549 176.117 -0.158 0.000 1.010 495 I CA -0.959 60.282 61.300 -0.099 0.000 1.098 495 I CB 2.145 40.078 38.000 -0.112 0.000 1.266 495 I HN -0.018 nan 8.210 nan 0.000 0.434 496 V N 4.720 124.506 119.914 -0.213 0.000 2.417 496 V HA 0.546 4.675 4.120 0.015 0.000 0.291 496 V C -0.020 176.016 176.094 -0.097 0.000 1.024 496 V CA -0.311 61.857 62.300 -0.219 0.000 0.861 496 V CB 1.699 33.264 31.823 -0.430 0.000 0.985 496 V HN 0.805 nan 8.190 nan 0.000 0.436 497 T N 1.607 116.115 114.554 -0.077 0.000 2.896 497 T HA 0.445 4.804 4.350 0.015 0.000 0.297 497 T C -0.079 174.534 174.700 -0.145 0.000 1.108 497 T CA -0.343 61.736 62.100 -0.035 0.000 1.004 497 T CB 1.820 70.711 68.868 0.038 0.000 1.159 497 T HN 0.871 nan 8.240 nan 0.000 0.499 498 D N 0.796 121.116 120.400 -0.133 0.000 2.395 498 D HA 0.185 4.835 4.640 0.015 0.000 0.213 498 D C 0.521 176.908 176.300 0.144 0.000 1.110 498 D CA -0.171 53.657 54.000 -0.286 0.000 0.835 498 D CB 0.185 40.813 40.800 -0.286 0.000 0.965 498 D HN 0.261 nan 8.370 nan 0.000 0.505 499 S N 0.457 116.291 115.700 0.224 0.000 2.423 499 S HA 0.044 4.523 4.470 0.015 0.000 0.302 499 S C 1.127 175.934 174.600 0.345 0.000 1.143 499 S CA -0.368 58.002 58.200 0.283 0.000 1.080 499 S CB 0.504 63.828 63.200 0.208 0.000 1.081 499 S HN 0.175 nan 8.310 nan 0.000 0.522 500 Q N 3.362 123.360 119.800 0.329 0.000 2.124 500 Q HA -0.174 4.175 4.340 0.015 0.000 0.202 500 Q C 1.281 177.308 176.000 0.044 0.000 0.977 500 Q CA 1.695 57.527 55.803 0.048 0.000 0.850 500 Q CB -0.262 28.473 28.738 -0.005 0.000 0.901 500 Q HN 0.995 nan 8.270 nan 0.000 0.429 501 Y N 1.130 121.436 120.300 0.009 0.000 2.114 501 Y HA -0.255 4.303 4.550 0.013 0.000 0.284 501 Y C 2.266 178.156 175.900 -0.016 0.000 1.143 501 Y CA 1.568 59.666 58.100 -0.005 0.000 1.135 501 Y CB -0.501 37.972 38.460 0.021 0.000 0.980 501 Y HN 0.059 nan 8.280 nan 0.000 0.499 502 A N -0.002 122.781 122.820 -0.062 0.000 1.933 502 A HA -0.170 4.159 4.320 0.015 0.000 0.218 502 A C 2.202 179.676 177.584 -0.184 0.000 1.175 502 A CA 1.717 53.638 52.037 -0.193 0.000 0.628 502 A CB -1.217 17.783 19.000 -0.000 0.000 0.814 502 A HN 0.543 nan 8.150 nan 0.000 0.444 503 L N -0.022 121.142 121.223 -0.099 0.000 2.083 503 L HA -0.033 4.316 4.340 0.015 0.000 0.209 503 L C 2.496 179.249 176.870 -0.196 0.000 1.083 503 L CA 1.892 56.657 54.840 -0.125 0.000 0.752 503 L CB -0.787 41.197 42.059 -0.125 0.000 0.899 503 L HN 0.352 nan 8.230 nan 0.000 0.433 504 G N -0.596 108.067 108.800 -0.229 0.000 2.442 504 G HA2 -0.245 3.725 3.960 0.015 0.000 0.219 504 G HA3 -0.245 3.725 3.960 0.015 0.000 0.219 504 G C 1.601 176.363 174.900 -0.230 0.000 1.141 504 G CA 1.212 46.166 45.100 -0.244 0.000 0.763 504 G HN 0.445 nan 8.290 nan 0.000 0.554 505 I N 0.259 120.646 120.570 -0.305 0.000 2.235 505 I HA -0.013 4.166 4.170 0.015 0.000 0.241 505 I C 2.616 178.630 176.117 -0.173 0.000 1.085 505 I CA 0.614 61.722 61.300 -0.321 0.000 1.378 505 I CB -0.166 37.499 38.000 -0.559 0.000 1.076 505 I HN 0.101 nan 8.210 nan 0.000 0.415 506 I N 0.392 120.876 120.570 -0.143 0.000 2.286 506 I HA -0.301 3.878 4.170 0.015 0.000 0.248 506 I C 2.349 178.499 176.117 0.056 0.000 1.115 506 I CA 1.409 62.693 61.300 -0.026 0.000 1.392 506 I CB -0.432 37.535 38.000 -0.055 0.000 1.065 506 I HN 0.335 nan 8.210 nan 0.000 0.418 507 Q N 0.439 120.228 119.800 -0.019 0.000 2.364 507 Q HA -0.066 4.283 4.340 0.015 0.000 0.207 507 Q C 2.150 178.213 176.000 0.104 0.000 0.970 507 Q CA 1.057 56.858 55.803 -0.004 0.000 0.888 507 Q CB -0.033 28.615 28.738 -0.150 0.000 0.951 507 Q HN 0.555 nan 8.270 nan 0.000 0.469 508 A N 0.253 123.151 122.820 0.130 0.000 2.208 508 A HA -0.069 4.260 4.320 0.015 0.000 0.209 508 A C 0.363 178.187 177.584 0.400 0.000 1.161 508 A CA 0.075 52.307 52.037 0.325 0.000 0.782 508 A CB 0.100 19.245 19.000 0.242 0.000 0.816 508 A HN 0.387 nan 8.150 nan 0.000 0.477 509 Q N -1.071 118.917 119.800 0.313 0.000 2.459 509 Q HA -0.121 4.228 4.340 0.015 0.000 0.322 509 Q C -2.427 173.733 176.000 0.267 0.000 1.427 509 Q CA 0.441 56.426 55.803 0.304 0.000 0.861 509 Q CB -1.504 27.431 28.738 0.327 0.000 1.137 509 Q HN 0.596 nan 8.270 nan 0.000 0.394 510 P HA 0.079 nan 4.420 nan 0.000 0.282 510 P C -0.204 177.243 177.300 0.245 0.000 1.249 510 P CA -0.011 63.227 63.100 0.230 0.000 0.806 510 P CB 1.023 32.846 31.700 0.204 0.000 0.984 511 D N 0.162 120.661 120.400 0.166 0.000 2.433 511 D HA 0.198 4.847 4.640 0.015 0.000 0.211 511 D C 0.177 176.488 176.300 0.019 0.000 1.114 511 D CA 0.187 54.263 54.000 0.127 0.000 0.837 511 D CB 0.265 41.135 40.800 0.117 0.000 0.984 511 D HN 0.197 nan 8.370 nan 0.000 0.505 512 K N -0.804 119.633 120.400 0.063 0.000 2.568 512 K HA 0.632 4.962 4.320 0.015 0.000 0.273 512 K C -1.815 174.840 176.600 0.092 0.000 0.951 512 K CA -0.577 55.728 56.287 0.029 0.000 0.854 512 K CB 2.274 34.774 32.500 -0.001 0.000 1.424 512 K HN -0.085 nan 8.250 nan 0.000 0.427 513 S N 0.989 116.735 115.700 0.077 0.000 2.596 513 S HA 0.352 4.831 4.470 0.015 0.000 0.270 513 S C -0.345 174.282 174.600 0.045 0.000 1.155 513 S CA -0.498 57.779 58.200 0.128 0.000 0.827 513 S CB 1.536 64.897 63.200 0.268 0.000 1.130 513 S HN 0.705 nan 8.310 nan 0.000 0.467 514 E N 0.699 120.901 120.200 0.004 0.000 2.190 514 E HA 0.074 4.433 4.350 0.015 0.000 0.191 514 E C 0.232 176.834 176.600 0.005 0.000 0.978 514 E CA 0.214 56.604 56.400 -0.018 0.000 0.839 514 E CB 0.212 29.880 29.700 -0.054 0.000 0.787 514 E HN 0.459 nan 8.360 nan 0.000 0.473 515 S N 0.981 116.706 115.700 0.042 0.000 2.465 515 S HA -0.018 4.462 4.470 0.015 0.000 0.280 515 S C 0.864 175.479 174.600 0.024 0.000 1.232 515 S CA -0.366 57.869 58.200 0.058 0.000 1.066 515 S CB 1.021 64.303 63.200 0.138 0.000 0.929 515 S HN 0.058 nan 8.310 nan 0.000 0.494 516 E N 3.798 123.993 120.200 -0.009 0.000 2.265 516 E HA -0.086 4.273 4.350 0.015 0.000 0.196 516 E C 1.453 177.995 176.600 -0.098 0.000 0.996 516 E CA 0.860 57.232 56.400 -0.046 0.000 0.832 516 E CB -0.218 29.455 29.700 -0.045 0.000 0.756 516 E HN 0.704 nan 8.360 nan 0.000 0.491 517 L N -0.641 120.532 121.223 -0.083 0.000 2.109 517 L HA -0.047 4.303 4.340 0.015 0.000 0.207 517 L C 2.052 178.828 176.870 -0.156 0.000 1.086 517 L CA 1.257 56.004 54.840 -0.154 0.000 0.760 517 L CB -0.553 41.465 42.059 -0.068 0.000 0.910 517 L HN 0.056 nan 8.230 nan 0.000 0.437 518 V N 0.089 119.970 119.914 -0.056 0.000 2.427 518 V HA -0.209 3.920 4.120 0.015 0.000 0.248 518 V C 2.348 178.403 176.094 -0.066 0.000 1.051 518 V CA 1.528 63.795 62.300 -0.054 0.000 1.048 518 V CB -0.841 30.986 31.823 0.007 0.000 0.666 518 V HN 0.485 nan 8.190 nan 0.000 0.456 519 N N 0.113 118.779 118.700 -0.057 0.000 2.188 519 N HA -0.168 4.581 4.740 0.015 0.000 0.184 519 N C 1.956 177.403 175.510 -0.106 0.000 1.018 519 N CA 1.295 54.308 53.050 -0.063 0.000 0.858 519 N CB -0.186 38.269 38.487 -0.053 0.000 0.989 519 N HN 0.595 nan 8.380 nan 0.000 0.426 520 Q N 0.323 120.004 119.800 -0.197 0.000 2.119 520 Q HA 0.049 4.399 4.340 0.015 0.000 0.201 520 Q C 2.129 178.033 176.000 -0.160 0.000 0.972 520 Q CA 0.739 56.383 55.803 -0.266 0.000 0.847 520 Q CB 0.068 28.398 28.738 -0.681 0.000 0.903 520 Q HN 0.377 nan 8.270 nan 0.000 0.433 521 I N 0.436 120.893 120.570 -0.189 0.000 2.179 521 I HA -0.287 3.892 4.170 0.015 0.000 0.242 521 I C 2.102 178.174 176.117 -0.074 0.000 1.088 521 I CA 1.133 62.413 61.300 -0.033 0.000 1.357 521 I CB -0.211 37.752 38.000 -0.062 0.000 1.051 521 I HN 0.225 nan 8.210 nan 0.000 0.409 522 I N 0.464 120.980 120.570 -0.091 0.000 2.208 522 I HA -0.295 3.884 4.170 0.015 0.000 0.245 522 I C 2.523 178.616 176.117 -0.041 0.000 1.097 522 I CA 1.331 62.581 61.300 -0.084 0.000 1.363 522 I CB -0.356 37.658 38.000 0.022 0.000 1.051 522 I HN 0.196 nan 8.210 nan 0.000 0.413 523 E N 0.591 120.776 120.200 -0.025 0.000 2.118 523 E HA -0.228 4.131 4.350 0.015 0.000 0.195 523 E C 2.210 178.827 176.600 0.029 0.000 0.992 523 E CA 1.271 57.671 56.400 0.001 0.000 0.804 523 E CB 0.011 29.710 29.700 -0.001 0.000 0.741 523 E HN 0.348 nan 8.360 nan 0.000 0.458 524 Q N -0.345 119.477 119.800 0.037 0.000 2.123 524 Q HA -0.049 4.300 4.340 0.015 0.000 0.199 524 Q C 2.423 178.406 176.000 -0.029 0.000 0.966 524 Q CA 0.775 56.594 55.803 0.027 0.000 0.845 524 Q CB -0.195 28.581 28.738 0.062 0.000 0.907 524 Q HN 0.380 nan 8.270 nan 0.000 0.439 525 L N 0.254 121.417 121.223 -0.101 0.000 2.042 525 L HA -0.196 4.153 4.340 0.015 0.000 0.210 525 L C 2.367 179.233 176.870 -0.006 0.000 1.076 525 L CA 1.011 55.742 54.840 -0.182 0.000 0.749 525 L CB -0.490 41.206 42.059 -0.606 0.000 0.893 525 L HN 0.180 nan 8.230 nan 0.000 0.432 526 I N -0.283 120.343 120.570 0.093 0.000 2.361 526 I HA -0.285 3.894 4.170 0.015 0.000 0.251 526 I C 2.304 178.511 176.117 0.150 0.000 1.133 526 I CA 1.359 62.793 61.300 0.223 0.000 1.413 526 I CB -0.241 37.923 38.000 0.273 0.000 1.073 526 I HN 0.245 nan 8.210 nan 0.000 0.424 527 K N 0.395 120.846 120.400 0.085 0.000 2.296 527 K HA 0.005 4.334 4.320 0.015 0.000 0.200 527 K C 0.579 177.202 176.600 0.039 0.000 1.048 527 K CA 0.426 56.749 56.287 0.060 0.000 0.966 527 K CB 0.123 32.644 32.500 0.036 0.000 0.754 527 K HN 0.120 nan 8.250 nan 0.000 0.466 528 K N 1.219 121.635 120.400 0.025 0.000 2.138 528 K HA 0.066 4.395 4.320 0.015 0.000 0.251 528 K C 0.829 177.448 176.600 0.033 0.000 1.015 528 K CA 0.283 56.575 56.287 0.009 0.000 0.917 528 K CB 0.837 33.325 32.500 -0.020 0.000 1.021 528 K HN 0.088 nan 8.250 nan 0.000 0.485 529 E N 1.021 121.234 120.200 0.022 0.000 2.162 529 E HA 0.015 4.374 4.350 0.015 0.000 0.193 529 E C -0.297 176.324 176.600 0.034 0.000 0.953 529 E CA 0.756 57.174 56.400 0.030 0.000 0.849 529 E CB 0.431 30.143 29.700 0.020 0.000 0.810 529 E HN 0.320 nan 8.360 nan 0.000 0.470 530 K N 0.914 121.328 120.400 0.024 0.000 2.482 530 K HA 0.470 4.799 4.320 0.015 0.000 0.251 530 K C -1.533 175.084 176.600 0.028 0.000 0.936 530 K CA -0.407 55.900 56.287 0.033 0.000 0.791 530 K CB 3.226 35.742 32.500 0.027 0.000 1.213 530 K HN -0.193 nan 8.250 nan 0.000 0.428 531 V N 3.331 123.276 119.914 0.050 0.000 2.569 531 V HA 0.270 4.399 4.120 0.015 0.000 0.301 531 V C -1.592 174.571 176.094 0.115 0.000 1.044 531 V CA -0.891 61.433 62.300 0.040 0.000 0.874 531 V CB 1.410 33.224 31.823 -0.016 0.000 1.002 531 V HN 0.681 nan 8.190 nan 0.000 0.424 532 Y N 6.070 126.352 120.300 -0.029 0.000 2.328 532 Y HA 0.744 5.302 4.550 0.014 0.000 0.337 532 Y C -0.920 174.964 175.900 -0.027 0.000 0.966 532 Y CA -1.243 56.846 58.100 -0.018 0.000 1.136 532 Y CB 1.686 40.136 38.460 -0.017 0.000 1.170 532 Y HN 0.584 nan 8.280 nan 0.000 0.470 533 L N 6.603 127.562 121.223 -0.439 0.000 2.280 533 L HA 0.851 5.201 4.340 0.015 0.000 0.287 533 L C -0.945 175.550 176.870 -0.625 0.000 1.023 533 L CA -0.480 54.127 54.840 -0.389 0.000 0.819 533 L CB 0.649 42.590 42.059 -0.197 0.000 1.212 533 L HN 0.739 nan 8.230 nan 0.000 0.420 534 A N 4.678 127.204 122.820 -0.491 0.000 2.350 534 A HA 0.634 4.963 4.320 0.015 0.000 0.324 534 A C -1.737 175.805 177.584 -0.070 0.000 1.118 534 A CA -0.549 51.281 52.037 -0.345 0.000 0.783 534 A CB 0.637 19.489 19.000 -0.247 0.000 1.236 534 A HN 0.812 nan 8.150 nan 0.000 0.457 535 W N 2.812 124.025 121.300 -0.144 0.000 2.570 535 W HA 0.600 5.269 4.660 0.014 0.000 0.337 535 W C -0.741 175.757 176.519 -0.036 0.000 1.067 535 W CA -0.314 56.981 57.345 -0.082 0.000 1.229 535 W CB 1.782 31.195 29.460 -0.079 0.000 1.355 535 W HN 0.868 nan 8.180 nan 0.000 0.555 536 V N 2.880 122.115 119.914 -1.132 0.000 3.049 536 V HA 0.689 4.818 4.120 0.015 0.000 0.309 536 V C -2.842 172.207 176.094 -1.742 0.000 1.148 536 V CA -3.125 58.538 62.300 -1.062 0.000 0.990 536 V CB 1.578 33.136 31.823 -0.443 0.000 1.039 536 V HN 0.490 nan 8.190 nan 0.000 0.430 537 P HA 0.428 nan 4.420 nan 0.000 0.271 537 P C -0.168 176.905 177.300 -0.380 0.000 1.216 537 P CA 0.360 63.071 63.100 -0.648 0.000 0.771 537 P CB 0.791 32.374 31.700 -0.194 0.000 0.864 538 A N 3.170 125.845 122.820 -0.242 0.000 2.366 538 A HA 0.219 4.548 4.320 0.015 0.000 0.249 538 A C 0.350 177.826 177.584 -0.180 0.000 1.084 538 A CA -0.055 51.808 52.037 -0.290 0.000 0.794 538 A CB -0.655 18.142 19.000 -0.339 0.000 1.034 538 A HN 0.785 nan 8.150 nan 0.000 0.491 539 H N -0.261 118.786 119.070 -0.037 0.000 2.776 539 H HA -0.095 4.470 4.556 0.016 0.000 0.300 539 H C -0.045 175.266 175.328 -0.028 0.000 1.161 539 H CA 1.237 57.270 56.048 -0.024 0.000 1.147 539 H CB -0.945 28.813 29.762 -0.007 0.000 1.366 539 H HN 0.617 nan 8.280 nan 0.000 0.397 540 K N 0.061 120.473 120.400 0.020 0.000 2.514 540 K HA 0.250 4.579 4.320 0.015 0.000 0.207 540 K C 1.390 177.984 176.600 -0.010 0.000 1.035 540 K CA 0.438 56.728 56.287 0.004 0.000 1.113 540 K CB 0.471 32.955 32.500 -0.028 0.000 0.846 540 K HN 0.561 nan 8.250 nan 0.000 0.491 541 G N 1.984 110.781 108.800 -0.006 0.000 2.225 541 G HA2 -0.275 3.695 3.960 0.015 0.000 0.267 541 G HA3 -0.275 3.695 3.960 0.015 0.000 0.267 541 G C 0.175 175.051 174.900 -0.041 0.000 1.024 541 G CA 0.120 45.209 45.100 -0.019 0.000 0.784 541 G HN 0.346 nan 8.290 nan 0.000 0.507 542 I N 1.211 121.747 120.570 -0.056 0.000 2.428 542 I HA 0.401 4.580 4.170 0.015 0.000 0.289 542 I C 1.618 177.681 176.117 -0.090 0.000 1.019 542 I CA -0.146 61.116 61.300 -0.063 0.000 1.351 542 I CB 1.012 38.969 38.000 -0.073 0.000 1.412 542 I HN 0.207 nan 8.210 nan 0.000 0.513 543 G N 3.776 112.508 108.800 -0.114 0.000 2.469 543 G HA2 0.150 4.119 3.960 0.015 0.000 0.229 543 G HA3 0.150 4.119 3.960 0.015 0.000 0.229 543 G C 1.169 175.762 174.900 -0.512 0.000 1.222 543 G CA 0.222 45.163 45.100 -0.265 0.000 0.861 543 G HN 1.172 nan 8.290 nan 0.000 0.538 544 G N 1.083 109.528 108.800 -0.592 0.000 2.317 544 G HA2 -0.429 3.540 3.960 0.015 0.000 0.265 544 G HA3 -0.429 3.540 3.960 0.015 0.000 0.265 544 G C 1.020 175.789 174.900 -0.219 0.000 0.983 544 G CA 0.927 45.642 45.100 -0.641 0.000 0.641 544 G HN 1.066 nan 8.290 nan 0.000 0.556 545 N N 1.363 119.998 118.700 -0.108 0.000 3.063 545 N HA 0.129 4.878 4.740 0.015 0.000 0.327 545 N C 0.344 175.837 175.510 -0.027 0.000 1.225 545 N CA 0.397 53.448 53.050 0.002 0.000 1.184 545 N CB -0.093 38.370 38.487 -0.041 0.000 1.438 545 N HN 0.514 nan 8.380 nan 0.000 0.555 546 E N 0.824 121.017 120.200 -0.011 0.000 2.214 546 E HA -0.110 4.249 4.350 0.015 0.000 0.291 546 E C 0.742 177.344 176.600 0.004 0.000 1.137 546 E CA 0.013 56.406 56.400 -0.011 0.000 1.175 546 E CB 0.289 29.982 29.700 -0.012 0.000 1.071 546 E HN 0.411 nan 8.360 nan 0.000 0.467 547 Q N 1.578 121.379 119.800 0.001 0.000 2.119 547 Q HA -0.141 4.208 4.340 0.015 0.000 0.201 547 Q C 1.776 177.794 176.000 0.031 0.000 0.972 547 Q CA 1.594 57.409 55.803 0.019 0.000 0.847 547 Q CB -0.144 28.616 28.738 0.037 0.000 0.903 547 Q HN 0.579 nan 8.270 nan 0.000 0.433 548 V N -1.143 118.785 119.914 0.023 0.000 2.252 548 V HA -0.300 3.829 4.120 0.015 0.000 0.249 548 V C 1.510 177.608 176.094 0.006 0.000 1.056 548 V CA 2.358 64.667 62.300 0.015 0.000 1.022 548 V CB -1.069 30.756 31.823 0.004 0.000 0.641 548 V HN 0.191 nan 8.190 nan 0.000 0.445 549 D N 0.487 120.886 120.400 -0.002 0.000 2.190 549 D HA -0.129 4.520 4.640 0.015 0.000 0.200 549 D C 2.090 178.388 176.300 -0.004 0.000 0.992 549 D CA 1.640 55.634 54.000 -0.010 0.000 0.854 549 D CB -0.231 40.558 40.800 -0.018 0.000 0.936 549 D HN 0.535 nan 8.370 nan 0.000 0.462 550 K N -0.237 120.167 120.400 0.007 0.000 2.352 550 K HA 0.182 4.512 4.320 0.015 0.000 0.194 550 K C 2.070 178.681 176.600 0.019 0.000 1.038 550 K CA -0.078 56.216 56.287 0.012 0.000 1.023 550 K CB 0.155 32.667 32.500 0.021 0.000 0.840 550 K HN 0.242 nan 8.250 nan 0.000 0.519 551 L N 1.381 122.618 121.223 0.023 0.000 2.275 551 L HA -0.061 4.288 4.340 0.015 0.000 0.215 551 L C 0.979 177.858 176.870 0.015 0.000 1.119 551 L CA 0.329 55.185 54.840 0.027 0.000 0.790 551 L CB -0.564 41.514 42.059 0.032 0.000 0.919 551 L HN -0.166 nan 8.230 nan 0.000 0.443 552 V N 0.000 119.919 119.914 0.009 0.000 2.409 552 V HA 0.000 4.129 4.120 0.015 0.000 0.244 552 V CA 0.000 62.302 62.300 0.004 0.000 1.235 552 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 552 V HN 0.000 nan 8.190 nan 0.000 0.556