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 3gfg_1_G DATA FIRST_RESID 8 DATA SEQUENCE RRKVDTIKVG ILGYGLSGSV FHGPLLDVLD EYQISKIMTS RTEEVKRDFP DATA SEQUENCE DAEVVHELEE ITNDPAIELV IVTTPSGLHY EHTMACIQAG KHVVMEKPMT DATA SEQUENCE ATAEEGETLK RAADEKGVLL SVYHNRRWDN DFLTIKKLIS EGSLEDINTY DATA SEQUENCE QVSYNRYRPE VQXXXXXXXX XATGTLYDLG SHIIDQTLHL FGMPKAVTAN DATA SEQUENCE VMAQRENAET VDYFHLTLDY GKLQAILYGG SIVPANGPRY QIHGKDSSFI DATA SEQUENCE KYGIDGQEDA LRAGRKPEDD SWGADVPEFY GKLTTIRGSD KKTETIPSVN DATA SEQUENCE GSYLTYYRKI AESIREGAAL PVTAEEGINV IRIIEAAMES SKEKRTIML 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 R N 2.745 123.240 120.500 -0.009 0.000 3.003 9 R HA 0.533 4.872 4.340 -0.002 0.000 0.251 9 R C -0.912 175.380 176.300 -0.013 0.000 1.265 9 R CA -0.363 55.732 56.100 -0.010 0.000 1.026 9 R CB 0.527 30.822 30.300 -0.009 0.000 1.307 9 R HN 0.603 nan 8.270 nan 0.000 0.475 10 K N 1.261 121.653 120.400 -0.013 0.000 2.489 10 K HA 0.188 4.506 4.320 -0.002 0.000 0.278 10 K C 0.220 176.808 176.600 -0.021 0.000 1.000 10 K CA 0.434 56.711 56.287 -0.016 0.000 1.012 10 K CB 0.404 32.895 32.500 -0.015 0.000 0.903 10 K HN 0.651 nan 8.250 nan 0.000 0.485 11 V N 2.328 122.226 119.914 -0.026 0.000 2.387 11 V HA 0.215 4.334 4.120 -0.002 0.000 0.260 11 V C -0.439 175.633 176.094 -0.037 0.000 1.054 11 V CA -0.515 61.763 62.300 -0.035 0.000 0.967 11 V CB 0.646 32.443 31.823 -0.043 0.000 1.036 11 V HN 0.619 nan 8.190 nan 0.000 0.481 12 D N 3.872 124.250 120.400 -0.037 0.000 2.229 12 D HA 0.340 4.979 4.640 -0.002 0.000 0.249 12 D C 0.704 176.972 176.300 -0.054 0.000 1.027 12 D CA 0.160 54.138 54.000 -0.037 0.000 0.923 12 D CB 1.966 42.750 40.800 -0.027 0.000 1.174 12 D HN 0.884 nan 8.370 nan 0.000 0.443 13 T N -1.058 113.464 114.554 -0.053 0.000 2.923 13 T HA 0.012 4.361 4.350 -0.002 0.000 0.309 13 T C 0.845 175.506 174.700 -0.065 0.000 1.059 13 T CA -0.222 61.836 62.100 -0.072 0.000 1.133 13 T CB -0.055 68.791 68.868 -0.036 0.000 1.053 13 T HN 0.233 nan 8.240 nan 0.000 0.530 14 I N 3.036 123.540 120.570 -0.110 0.000 2.517 14 I HA 0.106 4.275 4.170 -0.002 0.000 0.285 14 I C 0.841 176.991 176.117 0.056 0.000 1.106 14 I CA -0.361 60.919 61.300 -0.033 0.000 1.402 14 I CB 0.356 38.312 38.000 -0.074 0.000 1.399 14 I HN 0.419 nan 8.210 nan 0.000 0.535 15 K N 6.639 127.059 120.400 0.034 0.000 2.316 15 K HA 0.391 4.710 4.320 -0.002 0.000 0.289 15 K C -0.565 176.046 176.600 0.018 0.000 1.070 15 K CA -0.327 55.969 56.287 0.015 0.000 0.928 15 K CB 1.106 33.600 32.500 -0.010 0.000 1.039 15 K HN 0.269 nan 8.250 nan 0.000 0.480 16 V N 1.341 121.248 119.914 -0.011 0.000 2.581 16 V HA 0.623 4.742 4.120 -0.002 0.000 0.303 16 V C 0.569 176.594 176.094 -0.114 0.000 1.041 16 V CA -1.052 61.217 62.300 -0.051 0.000 0.907 16 V CB 2.100 33.869 31.823 -0.091 0.000 0.994 16 V HN 0.833 nan 8.190 nan 0.000 0.442 17 G N 3.503 112.232 108.800 -0.119 0.000 2.461 17 G HA2 0.743 4.702 3.960 -0.002 0.000 0.323 17 G HA3 0.743 4.702 3.960 -0.002 0.000 0.323 17 G C -1.067 173.730 174.900 -0.172 0.000 1.229 17 G CA -0.552 44.457 45.100 -0.152 0.000 0.941 17 G HN 0.598 nan 8.290 nan 0.000 0.477 18 I N 2.020 122.470 120.570 -0.201 0.000 2.354 18 I HA 0.275 4.443 4.170 -0.002 0.000 0.292 18 I C -0.168 175.854 176.117 -0.159 0.000 0.989 18 I CA -0.554 60.634 61.300 -0.187 0.000 1.188 18 I CB 1.843 39.741 38.000 -0.170 0.000 1.342 18 I HN 0.102 nan 8.210 nan 0.000 0.457 19 L N 6.662 127.789 121.223 -0.161 0.000 2.255 19 L HA 0.643 4.982 4.340 -0.002 0.000 0.289 19 L C 0.530 177.338 176.870 -0.103 0.000 1.046 19 L CA -0.345 54.395 54.840 -0.166 0.000 0.816 19 L CB 0.635 42.554 42.059 -0.233 0.000 1.197 19 L HN 0.914 nan 8.230 nan 0.000 0.427 20 G N 2.491 111.260 108.800 -0.053 0.000 2.785 20 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.686 20 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.686 20 G C -1.271 173.696 174.900 0.112 0.000 1.155 20 G CA -0.656 44.456 45.100 0.019 0.000 0.760 20 G HN 0.592 nan 8.290 nan 0.000 0.624 21 Y N 2.247 122.519 120.300 -0.048 0.000 2.779 21 Y HA 0.503 5.052 4.550 -0.002 0.000 0.271 21 Y C 1.137 177.024 175.900 -0.021 0.000 0.940 21 Y CA 0.542 58.620 58.100 -0.036 0.000 1.112 21 Y CB 0.108 38.550 38.460 -0.030 0.000 1.200 21 Y HN 1.004 nan 8.280 nan 0.000 0.643 22 G N -0.124 108.628 108.800 -0.080 0.000 3.182 22 G HA2 0.100 4.059 3.960 -0.002 0.000 0.167 22 G HA3 0.100 4.059 3.960 -0.002 0.000 0.167 22 G C 0.643 175.401 174.900 -0.236 0.000 1.537 22 G CA 0.023 45.046 45.100 -0.128 0.000 1.046 22 G HN 0.237 nan 8.290 nan 0.000 0.580 23 L N 0.385 121.485 121.223 -0.204 0.000 1.970 23 L HA -0.076 4.262 4.340 -0.002 0.000 0.212 23 L C 3.128 179.705 176.870 -0.488 0.000 1.071 23 L CA 2.668 57.294 54.840 -0.358 0.000 0.751 23 L CB -0.812 41.092 42.059 -0.258 0.000 0.889 23 L HN 0.389 nan 8.230 nan 0.000 0.432 24 S N -0.404 115.193 115.700 -0.172 0.000 2.354 24 S HA -0.161 4.308 4.470 -0.002 0.000 0.219 24 S C 1.886 176.542 174.600 0.093 0.000 1.035 24 S CA 1.307 59.565 58.200 0.096 0.000 1.037 24 S CB -1.273 62.067 63.200 0.233 0.000 0.956 24 S HN 0.682 nan 8.310 nan 0.000 0.428 25 G N 1.376 110.150 108.800 -0.043 0.000 2.433 25 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 25 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 25 G C 1.740 176.533 174.900 -0.179 0.000 1.186 25 G CA 1.465 46.538 45.100 -0.044 0.000 0.779 25 G HN 0.652 nan 8.290 nan 0.000 0.543 26 S N -0.306 114.988 115.700 -0.676 0.000 2.377 26 S HA 0.028 4.497 4.470 -0.002 0.000 0.223 26 S C 2.180 176.601 174.600 -0.297 0.000 1.030 26 S CA 1.371 58.985 58.200 -0.977 0.000 0.970 26 S CB -0.108 62.300 63.200 -1.321 0.000 0.830 26 S HN 0.106 nan 8.310 nan 0.000 0.473 27 V N -0.106 119.633 119.914 -0.291 0.000 2.672 27 V HA 0.245 4.364 4.120 -0.002 0.000 0.242 27 V C 1.770 177.919 176.094 0.092 0.000 1.059 27 V CA 0.798 62.993 62.300 -0.175 0.000 1.081 27 V CB -0.642 30.958 31.823 -0.371 0.000 0.752 27 V HN 0.404 nan 8.190 nan 0.000 0.472 28 F N -0.763 119.225 119.950 0.062 0.000 2.698 28 F HA 0.262 4.787 4.527 -0.003 0.000 0.295 28 F C 2.127 177.849 175.800 -0.131 0.000 1.124 28 F CA 0.343 58.356 58.000 0.022 0.000 1.426 28 F CB -0.462 38.544 39.000 0.010 0.000 1.120 28 F HN 0.271 nan 8.300 nan 0.000 0.583 29 H N -2.092 117.063 119.070 0.142 0.000 2.258 29 H HA 0.240 4.794 4.556 -0.002 0.000 0.250 29 H C 2.336 177.635 175.328 -0.048 0.000 0.908 29 H CA 0.827 56.873 56.048 -0.002 0.000 1.096 29 H CB -0.459 29.230 29.762 -0.122 0.000 1.422 29 H HN 0.148 nan 8.280 nan 0.000 0.469 30 G N 2.813 111.718 108.800 0.175 0.000 2.574 30 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 30 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 30 G C -0.808 174.274 174.900 0.304 0.000 1.173 30 G CA 1.020 46.283 45.100 0.273 0.000 0.772 30 G HN 0.329 nan 8.290 nan 0.000 0.585 31 P HA -0.012 nan 4.420 nan 0.000 0.218 31 P C 2.031 179.362 177.300 0.052 0.000 1.149 31 P CA 0.690 63.864 63.100 0.124 0.000 0.817 31 P CB -0.108 31.659 31.700 0.112 0.000 0.785 32 L N -1.753 119.497 121.223 0.044 0.000 2.056 32 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 32 L C 2.372 179.198 176.870 -0.073 0.000 1.078 32 L CA 1.284 56.123 54.840 -0.001 0.000 0.749 32 L CB -1.034 41.087 42.059 0.103 0.000 0.901 32 L HN -0.041 nan 8.230 nan 0.000 0.433 33 L N -0.520 120.596 121.223 -0.179 0.000 2.109 33 L HA -0.175 4.163 4.340 -0.002 0.000 0.207 33 L C 2.207 179.085 176.870 0.013 0.000 1.086 33 L CA 0.948 55.646 54.840 -0.238 0.000 0.760 33 L CB -0.570 41.229 42.059 -0.433 0.000 0.910 33 L HN 0.206 nan 8.230 nan 0.000 0.437 34 D N 0.245 120.707 120.400 0.104 0.000 2.133 34 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 34 D C 2.147 178.487 176.300 0.066 0.000 0.997 34 D CA 1.683 55.778 54.000 0.157 0.000 0.840 34 D CB 0.101 41.007 40.800 0.176 0.000 0.947 34 D HN 0.209 nan 8.370 nan 0.000 0.452 35 V N -1.193 118.733 119.914 0.021 0.000 2.667 35 V HA 0.069 4.187 4.120 -0.002 0.000 0.252 35 V C 1.124 177.231 176.094 0.022 0.000 1.065 35 V CA 0.422 62.718 62.300 -0.007 0.000 1.083 35 V CB -0.799 30.981 31.823 -0.070 0.000 0.692 35 V HN 0.031 nan 8.190 nan 0.000 0.468 36 L N 1.805 123.068 121.223 0.067 0.000 2.319 36 L HA 0.300 4.639 4.340 -0.002 0.000 0.280 36 L C 1.210 178.136 176.870 0.093 0.000 1.099 36 L CA -0.202 54.704 54.840 0.110 0.000 0.828 36 L CB 0.692 42.898 42.059 0.246 0.000 1.150 36 L HN 0.132 nan 8.230 nan 0.000 0.442 37 D N 1.749 122.168 120.400 0.032 0.000 2.264 37 D HA -0.138 4.501 4.640 -0.002 0.000 0.208 37 D C 1.471 177.743 176.300 -0.046 0.000 0.966 37 D CA 1.176 55.175 54.000 -0.001 0.000 0.864 37 D CB 0.305 41.095 40.800 -0.016 0.000 0.933 37 D HN 0.605 nan 8.370 nan 0.000 0.499 38 E N -0.773 119.359 120.200 -0.112 0.000 2.347 38 E HA -0.057 4.292 4.350 -0.002 0.000 0.196 38 E C -0.231 176.097 176.600 -0.454 0.000 1.008 38 E CA 0.516 56.724 56.400 -0.320 0.000 0.852 38 E CB 0.078 29.485 29.700 -0.489 0.000 0.783 38 E HN 0.331 nan 8.360 nan 0.000 0.505 39 Y N 0.120 120.401 120.300 -0.032 0.000 2.409 39 Y HA 0.404 4.952 4.550 -0.003 0.000 0.343 39 Y C -0.234 175.641 175.900 -0.043 0.000 0.973 39 Y CA -1.028 57.042 58.100 -0.050 0.000 1.064 39 Y CB 1.697 40.102 38.460 -0.090 0.000 1.207 39 Y HN -0.249 nan 8.280 nan 0.000 0.452 40 Q N 3.168 123.037 119.800 0.116 0.000 2.325 40 Q HA 0.554 4.892 4.340 -0.002 0.000 0.270 40 Q C -1.421 174.577 176.000 -0.003 0.000 1.020 40 Q CA -0.547 55.286 55.803 0.050 0.000 0.785 40 Q CB 1.223 29.974 28.738 0.020 0.000 1.259 40 Q HN 0.723 nan 8.270 nan 0.000 0.452 41 I N 3.283 123.817 120.570 -0.060 0.000 2.322 41 I HA 0.072 4.241 4.170 -0.002 0.000 0.292 41 I C 0.534 176.552 176.117 -0.164 0.000 1.060 41 I CA 0.125 61.301 61.300 -0.206 0.000 1.309 41 I CB 1.254 38.950 38.000 -0.505 0.000 1.415 41 I HN 0.744 nan 8.210 nan 0.000 0.492 42 S N 4.955 120.568 115.700 -0.146 0.000 2.468 42 S HA 0.188 4.657 4.470 -0.002 0.000 0.226 42 S C 0.452 174.968 174.600 -0.141 0.000 1.051 42 S CA 0.357 58.490 58.200 -0.112 0.000 0.943 42 S CB 0.306 63.457 63.200 -0.082 0.000 0.810 42 S HN 0.550 nan 8.310 nan 0.000 0.509 43 K N 0.542 120.833 120.400 -0.182 0.000 2.523 43 K HA 0.588 4.907 4.320 -0.002 0.000 0.257 43 K C -1.708 174.745 176.600 -0.245 0.000 0.932 43 K CA -0.321 55.851 56.287 -0.192 0.000 0.812 43 K CB 2.337 34.746 32.500 -0.153 0.000 1.326 43 K HN 0.037 nan 8.250 nan 0.000 0.433 44 I N 2.592 123.000 120.570 -0.269 0.000 2.499 44 I HA 0.323 4.491 4.170 -0.002 0.000 0.288 44 I C -0.638 175.331 176.117 -0.246 0.000 1.048 44 I CA -0.841 60.287 61.300 -0.287 0.000 1.062 44 I CB 2.109 39.846 38.000 -0.437 0.000 1.238 44 I HN 0.538 nan 8.210 nan 0.000 0.426 45 M N 6.829 126.314 119.600 -0.192 0.000 2.077 45 M HA 0.483 4.962 4.480 -0.002 0.000 0.348 45 M C -0.664 175.577 176.300 -0.098 0.000 1.252 45 M CA 0.728 55.928 55.300 -0.166 0.000 1.096 45 M CB 0.654 33.160 32.600 -0.157 0.000 1.568 45 M HN 0.732 nan 8.290 nan 0.000 0.456 46 T N 1.521 116.030 114.554 -0.076 0.000 2.827 46 T HA 0.293 4.642 4.350 -0.002 0.000 0.328 46 T C 0.613 175.378 174.700 0.109 0.000 1.598 46 T CA -0.082 62.036 62.100 0.030 0.000 1.043 46 T CB 1.065 69.977 68.868 0.074 0.000 1.447 46 T HN 0.785 nan 8.240 nan 0.000 0.491 47 S N 2.166 117.941 115.700 0.125 0.000 2.387 47 S HA 0.060 4.528 4.470 -0.002 0.000 0.226 47 S C 1.212 175.888 174.600 0.126 0.000 1.026 47 S CA 0.360 58.640 58.200 0.133 0.000 0.972 47 S CB -0.309 62.939 63.200 0.080 0.000 0.814 47 S HN 0.669 nan 8.310 nan 0.000 0.477 48 R N 2.198 122.770 120.500 0.119 0.000 4.902 48 R HA 0.215 4.553 4.340 -0.002 0.000 0.201 48 R C 0.729 177.090 176.300 0.101 0.000 2.020 48 R CA 0.286 56.457 56.100 0.118 0.000 1.674 48 R CB -0.740 29.654 30.300 0.156 0.000 1.349 48 R HN 0.442 nan 8.270 nan 0.000 0.813 49 T N 0.242 114.851 114.554 0.092 0.000 2.714 49 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 49 T C 1.552 176.276 174.700 0.039 0.000 1.036 49 T CA 1.222 63.358 62.100 0.059 0.000 1.148 49 T CB 0.004 68.938 68.868 0.109 0.000 0.856 49 T HN 0.366 nan 8.240 nan 0.000 0.462 50 E N 0.865 121.098 120.200 0.055 0.000 2.106 50 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 50 E C 2.053 178.689 176.600 0.060 0.000 0.984 50 E CA 0.959 57.387 56.400 0.048 0.000 0.806 50 E CB -0.090 29.636 29.700 0.043 0.000 0.750 50 E HN 0.619 nan 8.360 nan 0.000 0.458 51 E N -0.330 119.930 120.200 0.100 0.000 2.481 51 E HA -0.026 4.322 4.350 -0.002 0.000 0.195 51 E C 1.866 178.580 176.600 0.190 0.000 1.047 51 E CA -0.092 56.400 56.400 0.153 0.000 0.867 51 E CB 0.489 30.305 29.700 0.193 0.000 0.858 51 E HN -0.017 nan 8.360 nan 0.000 0.513 52 V N 0.537 120.486 119.914 0.058 0.000 2.346 52 V HA -0.239 3.880 4.120 -0.002 0.000 0.244 52 V C 2.225 178.330 176.094 0.018 0.000 1.037 52 V CA 1.473 63.730 62.300 -0.071 0.000 1.029 52 V CB -0.239 31.438 31.823 -0.244 0.000 0.663 52 V HN 0.094 nan 8.190 nan 0.000 0.454 53 K N -0.361 120.045 120.400 0.009 0.000 2.044 53 K HA -0.154 4.165 4.320 -0.002 0.000 0.210 53 K C 2.091 178.695 176.600 0.007 0.000 1.049 53 K CA 1.454 57.747 56.287 0.011 0.000 0.927 53 K CB -0.543 31.962 32.500 0.009 0.000 0.713 53 K HN 0.465 nan 8.250 nan 0.000 0.443 54 R N 0.126 120.634 120.500 0.013 0.000 2.323 54 R HA 0.020 4.359 4.340 -0.002 0.000 0.198 54 R C 0.539 176.811 176.300 -0.047 0.000 0.988 54 R CA 0.805 56.901 56.100 -0.007 0.000 1.041 54 R CB 0.076 30.382 30.300 0.009 0.000 0.926 54 R HN 0.350 nan 8.270 nan 0.000 0.476 55 D N -1.479 118.880 120.400 -0.068 0.000 2.526 55 D HA 0.086 4.725 4.640 -0.002 0.000 0.293 55 D C -0.492 175.425 176.300 -0.640 0.000 1.081 55 D CA 0.653 54.484 54.000 -0.281 0.000 0.924 55 D CB 0.518 41.267 40.800 -0.085 0.000 1.498 55 D HN -0.053 nan 8.370 nan 0.000 0.497 56 F N 0.710 120.644 119.950 -0.028 0.000 2.686 56 F HA 0.339 4.865 4.527 -0.002 0.000 0.365 56 F C -1.883 173.882 175.800 -0.059 0.000 1.196 56 F CA -1.755 56.214 58.000 -0.051 0.000 1.198 56 F CB 2.085 41.031 39.000 -0.089 0.000 1.454 56 F HN -0.212 nan 8.300 nan 0.000 0.539 57 P HA -0.139 nan 4.420 nan 0.000 0.218 57 P C 0.512 177.832 177.300 0.034 0.000 1.148 57 P CA 1.546 64.662 63.100 0.027 0.000 0.822 57 P CB 0.301 32.003 31.700 0.003 0.000 0.784 58 D N -1.578 118.855 120.400 0.056 0.000 2.354 58 D HA 0.133 4.772 4.640 -0.002 0.000 0.209 58 D C 0.638 176.946 176.300 0.014 0.000 1.015 58 D CA 0.048 54.067 54.000 0.032 0.000 0.867 58 D CB -0.248 40.572 40.800 0.033 0.000 0.933 58 D HN 0.063 nan 8.370 nan 0.000 0.520 59 A N 1.167 124.004 122.820 0.029 0.000 2.409 59 A HA 0.152 4.471 4.320 -0.002 0.000 0.267 59 A C 0.239 177.780 177.584 -0.072 0.000 1.127 59 A CA -0.252 51.756 52.037 -0.049 0.000 0.795 59 A CB 0.155 19.091 19.000 -0.107 0.000 1.061 59 A HN 0.120 nan 8.150 nan 0.000 0.502 60 E N 2.618 122.762 120.200 -0.093 0.000 2.259 60 E HA 0.394 4.742 4.350 -0.002 0.000 0.281 60 E C -0.831 175.678 176.600 -0.153 0.000 1.037 60 E CA -0.480 55.860 56.400 -0.100 0.000 0.854 60 E CB 0.696 30.345 29.700 -0.085 0.000 1.051 60 E HN 0.436 nan 8.360 nan 0.000 0.409 61 V N 5.506 125.320 119.914 -0.166 0.000 2.498 61 V HA 0.269 4.388 4.120 -0.002 0.000 0.279 61 V C 0.399 176.275 176.094 -0.362 0.000 1.048 61 V CA -0.527 61.620 62.300 -0.255 0.000 0.967 61 V CB 0.730 32.420 31.823 -0.221 0.000 0.988 61 V HN 0.554 nan 8.190 nan 0.000 0.473 62 V N 1.649 121.301 119.914 -0.436 0.000 3.046 62 V HA 0.628 4.747 4.120 -0.002 0.000 0.316 62 V C 0.151 175.885 176.094 -0.600 0.000 1.104 62 V CA -0.500 61.536 62.300 -0.441 0.000 1.006 62 V CB 2.160 33.853 31.823 -0.218 0.000 1.058 62 V HN 0.797 nan 8.190 nan 0.000 0.440 63 H N 0.519 119.564 119.070 -0.043 0.000 3.241 63 H HA 0.344 4.899 4.556 -0.002 0.000 0.260 63 H C -0.059 175.253 175.328 -0.027 0.000 1.084 63 H CA 0.513 56.541 56.048 -0.032 0.000 1.203 63 H CB 0.979 30.728 29.762 -0.021 0.000 1.524 63 H HN 0.915 nan 8.280 nan 0.000 0.521 64 E N 0.687 120.913 120.200 0.044 0.000 2.288 64 E HA 0.204 4.552 4.350 -0.002 0.000 0.268 64 E C 0.448 177.034 176.600 -0.023 0.000 0.885 64 E CA -0.707 55.706 56.400 0.022 0.000 0.767 64 E CB 2.642 32.363 29.700 0.034 0.000 1.220 64 E HN -0.098 nan 8.360 nan 0.000 0.427 65 L N 1.841 123.049 121.223 -0.024 0.000 2.034 65 L HA -0.307 4.031 4.340 -0.002 0.000 0.217 65 L C 2.092 178.939 176.870 -0.038 0.000 1.077 65 L CA 2.357 57.168 54.840 -0.048 0.000 0.769 65 L CB -0.399 41.665 42.059 0.009 0.000 0.890 65 L HN 0.819 nan 8.230 nan 0.000 0.435 66 E N 0.021 120.211 120.200 -0.015 0.000 2.108 66 E HA -0.302 4.046 4.350 -0.002 0.000 0.203 66 E C 2.083 178.664 176.600 -0.032 0.000 1.022 66 E CA 2.137 58.527 56.400 -0.017 0.000 0.823 66 E CB -0.214 29.482 29.700 -0.007 0.000 0.744 66 E HN 0.663 nan 8.360 nan 0.000 0.456 67 E N -0.741 119.435 120.200 -0.040 0.000 2.333 67 E HA -0.133 4.215 4.350 -0.002 0.000 0.198 67 E C 1.781 178.341 176.600 -0.067 0.000 1.007 67 E CA 0.607 56.976 56.400 -0.052 0.000 0.845 67 E CB 0.054 29.719 29.700 -0.060 0.000 0.766 67 E HN 0.375 nan 8.360 nan 0.000 0.507 68 I N 0.128 120.653 120.570 -0.075 0.000 2.685 68 I HA -0.157 4.011 4.170 -0.002 0.000 0.251 68 I C 2.620 178.697 176.117 -0.067 0.000 1.102 68 I CA 1.057 62.308 61.300 -0.083 0.000 1.442 68 I CB -0.233 37.703 38.000 -0.106 0.000 1.194 68 I HN 0.152 nan 8.210 nan 0.000 0.448 69 T N -1.223 113.296 114.554 -0.059 0.000 2.720 69 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 69 T C 1.480 176.153 174.700 -0.044 0.000 1.037 69 T CA 1.593 63.664 62.100 -0.048 0.000 1.144 69 T CB -0.714 68.133 68.868 -0.035 0.000 0.864 69 T HN 0.331 nan 8.240 nan 0.000 0.444 70 N N 1.263 119.940 118.700 -0.038 0.000 2.354 70 N HA -0.045 4.694 4.740 -0.002 0.000 0.179 70 N C 0.293 175.781 175.510 -0.037 0.000 1.021 70 N CA 0.429 53.460 53.050 -0.033 0.000 0.887 70 N CB -0.180 38.292 38.487 -0.026 0.000 0.974 70 N HN 0.406 nan 8.380 nan 0.000 0.437 71 D N 2.523 122.897 120.400 -0.043 0.000 2.402 71 D HA -0.010 4.629 4.640 -0.002 0.000 0.268 71 D C -1.387 174.887 176.300 -0.044 0.000 1.294 71 D CA -1.612 52.362 54.000 -0.044 0.000 0.945 71 D CB 1.078 41.847 40.800 -0.052 0.000 1.112 71 D HN 0.185 nan 8.370 nan 0.000 0.517 72 P HA -0.084 nan 4.420 nan 0.000 0.223 72 P C 0.931 178.207 177.300 -0.039 0.000 1.151 72 P CA 0.601 63.678 63.100 -0.038 0.000 0.787 72 P CB 0.211 31.892 31.700 -0.032 0.000 0.788 73 A N 0.197 122.995 122.820 -0.037 0.000 1.968 73 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 73 A C 1.354 178.917 177.584 -0.036 0.000 1.169 73 A CA 0.601 52.618 52.037 -0.034 0.000 0.638 73 A CB -0.951 18.029 19.000 -0.033 0.000 0.812 73 A HN 0.045 nan 8.150 nan 0.000 0.446 74 I N 1.153 121.696 120.570 -0.044 0.000 2.598 74 I HA 0.025 4.194 4.170 -0.002 0.000 0.284 74 I C 0.862 176.954 176.117 -0.042 0.000 1.140 74 I CA 0.521 61.795 61.300 -0.045 0.000 1.420 74 I CB 0.125 38.090 38.000 -0.059 0.000 1.387 74 I HN 0.445 nan 8.210 nan 0.000 0.553 75 E N 4.497 124.687 120.200 -0.016 0.000 2.244 75 E HA 0.113 4.461 4.350 -0.002 0.000 0.196 75 E C -0.198 176.419 176.600 0.028 0.000 0.939 75 E CA 0.221 56.619 56.400 -0.003 0.000 0.884 75 E CB 0.567 30.297 29.700 0.051 0.000 0.850 75 E HN 0.438 nan 8.360 nan 0.000 0.481 76 L N 0.810 122.070 121.223 0.061 0.000 2.410 76 L HA 0.415 4.754 4.340 -0.002 0.000 0.270 76 L C -1.424 175.458 176.870 0.019 0.000 0.983 76 L CA -0.894 54.003 54.840 0.095 0.000 0.822 76 L CB 2.095 44.259 42.059 0.176 0.000 1.285 76 L HN -0.289 nan 8.230 nan 0.000 0.409 77 V N 5.619 125.536 119.914 0.004 0.000 2.459 77 V HA 0.527 4.645 4.120 -0.002 0.000 0.295 77 V C -0.173 175.885 176.094 -0.060 0.000 1.029 77 V CA -0.586 61.684 62.300 -0.051 0.000 0.874 77 V CB 1.691 33.477 31.823 -0.061 0.000 0.985 77 V HN 0.532 nan 8.190 nan 0.000 0.438 78 I N 4.877 125.374 120.570 -0.122 0.000 2.312 78 I HA 0.326 4.495 4.170 -0.002 0.000 0.290 78 I C -0.103 175.890 176.117 -0.207 0.000 1.008 78 I CA -0.501 60.690 61.300 -0.182 0.000 1.226 78 I CB 1.496 39.319 38.000 -0.297 0.000 1.371 78 I HN 0.256 nan 8.210 nan 0.000 0.468 79 V N 6.393 126.194 119.914 -0.189 0.000 2.304 79 V HA 0.140 4.259 4.120 -0.002 0.000 0.262 79 V C 1.305 177.298 176.094 -0.168 0.000 1.061 79 V CA -0.124 62.082 62.300 -0.157 0.000 0.872 79 V CB 0.607 32.353 31.823 -0.128 0.000 1.077 79 V HN 0.914 nan 8.190 nan 0.000 0.480 80 T N -0.411 114.071 114.554 -0.119 0.000 3.092 80 T HA 0.071 4.420 4.350 -0.002 0.000 0.258 80 T C 0.845 175.601 174.700 0.092 0.000 1.031 80 T CA 0.259 62.337 62.100 -0.036 0.000 0.925 80 T CB -0.143 68.658 68.868 -0.112 0.000 1.036 80 T HN 0.659 nan 8.240 nan 0.000 0.544 81 T N 1.004 115.637 114.554 0.131 0.000 2.748 81 T HA 0.372 4.720 4.350 -0.002 0.000 0.304 81 T C -2.642 172.181 174.700 0.205 0.000 1.041 81 T CA -1.321 60.885 62.100 0.178 0.000 1.033 81 T CB -0.323 68.699 68.868 0.256 0.000 0.995 81 T HN -0.007 nan 8.240 nan 0.000 0.536 82 P HA 0.092 nan 4.420 nan 0.000 0.263 82 P C 0.919 178.087 177.300 -0.219 0.000 1.175 82 P CA 0.118 63.198 63.100 -0.034 0.000 0.761 82 P CB 0.235 31.924 31.700 -0.018 0.000 0.794 83 S N 3.204 118.613 115.700 -0.486 0.000 2.407 83 S HA -0.246 4.223 4.470 -0.002 0.000 0.244 83 S C 2.138 176.490 174.600 -0.414 0.000 1.077 83 S CA 2.169 59.889 58.200 -0.800 0.000 1.159 83 S CB -1.306 61.599 63.200 -0.492 0.000 1.045 83 S HN 0.795 nan 8.310 nan 0.000 0.438 84 G N -0.064 108.595 108.800 -0.236 0.000 2.535 84 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.218 84 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.218 84 G C 1.057 175.901 174.900 -0.092 0.000 1.122 84 G CA 0.511 45.526 45.100 -0.141 0.000 0.769 84 G HN 0.387 nan 8.290 nan 0.000 0.549 85 L N -0.766 120.404 121.223 -0.088 0.000 2.554 85 L HA 0.310 4.648 4.340 -0.002 0.000 0.225 85 L C 2.103 178.957 176.870 -0.027 0.000 1.104 85 L CA 0.252 55.009 54.840 -0.138 0.000 0.866 85 L CB -0.484 41.485 42.059 -0.150 0.000 1.047 85 L HN 0.322 nan 8.230 nan 0.000 0.468 86 H N -1.933 117.137 119.070 -0.001 0.000 2.321 86 H HA -0.323 4.232 4.556 -0.003 0.000 0.295 86 H C 1.965 177.322 175.328 0.048 0.000 1.102 86 H CA 2.225 58.303 56.048 0.049 0.000 1.266 86 H CB 0.006 29.796 29.762 0.047 0.000 1.363 86 H HN 0.342 nan 8.280 nan 0.000 0.492 87 Y N 1.946 122.295 120.300 0.081 0.000 2.114 87 Y HA -0.257 4.291 4.550 -0.002 0.000 0.284 87 Y C 2.642 178.542 175.900 -0.000 0.000 1.143 87 Y CA 2.015 60.133 58.100 0.030 0.000 1.135 87 Y CB -0.058 38.405 38.460 0.006 0.000 0.980 87 Y HN 0.364 nan 8.280 nan 0.000 0.499 88 E N -1.674 118.580 120.200 0.090 0.000 2.072 88 E HA -0.217 4.131 4.350 -0.002 0.000 0.190 88 E C 1.836 178.410 176.600 -0.042 0.000 0.982 88 E CA 1.614 58.011 56.400 -0.006 0.000 0.803 88 E CB -0.883 28.825 29.700 0.014 0.000 0.755 88 E HN 0.684 nan 8.360 nan 0.000 0.453 89 H N 0.626 119.698 119.070 0.002 0.000 2.352 89 H HA -0.064 4.490 4.556 -0.002 0.000 0.299 89 H C 1.991 177.278 175.328 -0.069 0.000 1.097 89 H CA 1.611 57.645 56.048 -0.022 0.000 1.311 89 H CB 0.097 29.860 29.762 0.001 0.000 1.377 89 H HN 0.155 nan 8.280 nan 0.000 0.504 90 T N 0.552 115.118 114.554 0.019 0.000 2.812 90 T HA -0.158 4.191 4.350 -0.002 0.000 0.264 90 T C 1.997 176.622 174.700 -0.124 0.000 1.042 90 T CA 1.176 63.236 62.100 -0.065 0.000 1.140 90 T CB -0.195 68.615 68.868 -0.096 0.000 0.870 90 T HN 0.139 nan 8.240 nan 0.000 0.445 91 M N 2.034 121.491 119.600 -0.238 0.000 2.108 91 M HA 0.035 4.514 4.480 -0.002 0.000 0.261 91 M C 2.304 178.540 176.300 -0.105 0.000 1.066 91 M CA 1.429 56.586 55.300 -0.239 0.000 1.107 91 M CB -0.898 31.466 32.600 -0.393 0.000 1.356 91 M HN 0.223 nan 8.290 nan 0.000 0.406 92 A N -1.392 121.394 122.820 -0.058 0.000 2.019 92 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 92 A C 2.317 179.885 177.584 -0.027 0.000 1.164 92 A CA 1.815 53.840 52.037 -0.019 0.000 0.644 92 A CB -1.373 17.641 19.000 0.024 0.000 0.805 92 A HN 0.684 nan 8.150 nan 0.000 0.449 93 C N -1.034 118.246 119.300 -0.033 0.000 2.486 93 C HA 0.078 4.536 4.460 -0.002 0.000 0.279 93 C C 2.507 177.468 174.990 -0.048 0.000 1.302 93 C CA 0.571 59.564 59.018 -0.041 0.000 1.720 93 C CB -1.218 26.498 27.740 -0.039 0.000 2.030 93 C HN 0.635 nan 8.230 nan 0.000 0.490 94 I N 0.596 121.137 120.570 -0.049 0.000 2.099 94 I HA -0.263 3.905 4.170 -0.002 0.000 0.239 94 I C 2.765 178.857 176.117 -0.043 0.000 1.066 94 I CA 1.411 62.685 61.300 -0.044 0.000 1.324 94 I CB -0.644 37.327 38.000 -0.049 0.000 1.037 94 I HN 0.299 nan 8.210 nan 0.000 0.401 95 Q N 0.574 120.349 119.800 -0.042 0.000 2.118 95 Q HA -0.250 4.089 4.340 -0.002 0.000 0.211 95 Q C 2.126 178.106 176.000 -0.033 0.000 0.998 95 Q CA 2.269 58.053 55.803 -0.032 0.000 0.872 95 Q CB -0.577 28.145 28.738 -0.026 0.000 0.925 95 Q HN 0.620 nan 8.270 nan 0.000 0.414 96 A N -1.184 121.613 122.820 -0.039 0.000 2.278 96 A HA 0.381 4.700 4.320 -0.002 0.000 0.212 96 A C 1.269 178.817 177.584 -0.059 0.000 1.213 96 A CA 0.921 52.933 52.037 -0.043 0.000 0.840 96 A CB -0.152 18.823 19.000 -0.041 0.000 0.866 96 A HN 0.443 nan 8.150 nan 0.000 0.489 97 G N -0.336 108.424 108.800 -0.067 0.000 2.136 97 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.242 97 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.242 97 G C -0.046 174.756 174.900 -0.163 0.000 0.989 97 G CA 0.292 45.335 45.100 -0.095 0.000 0.682 97 G HN 0.464 nan 8.290 nan 0.000 0.522 98 K N 0.781 121.095 120.400 -0.144 0.000 2.138 98 K HA 0.431 4.750 4.320 -0.002 0.000 0.263 98 K C 0.119 176.628 176.600 -0.151 0.000 0.965 98 K CA -0.930 55.248 56.287 -0.182 0.000 0.868 98 K CB 1.072 33.515 32.500 -0.096 0.000 1.083 98 K HN 0.340 nan 8.250 nan 0.000 0.443 99 H N 0.737 119.807 119.070 0.000 0.000 2.790 99 H HA 0.156 4.710 4.556 -0.002 0.000 0.358 99 H C -0.064 175.269 175.328 0.009 0.000 1.103 99 H CA -0.011 56.043 56.048 0.011 0.000 1.426 99 H CB 0.632 30.410 29.762 0.026 0.000 1.424 99 H HN 0.120 nan 8.280 nan 0.000 0.599 100 V N 3.165 123.166 119.914 0.146 0.000 2.760 100 V HA 0.179 4.298 4.120 -0.002 0.000 0.309 100 V C -0.222 175.917 176.094 0.076 0.000 1.077 100 V CA -0.847 61.495 62.300 0.071 0.000 0.910 100 V CB 2.491 34.327 31.823 0.021 0.000 1.008 100 V HN 0.445 nan 8.190 nan 0.000 0.424 101 V N 5.568 125.522 119.914 0.067 0.000 2.357 101 V HA 0.494 4.613 4.120 -0.002 0.000 0.284 101 V C -0.014 176.070 176.094 -0.016 0.000 1.018 101 V CA -0.315 62.039 62.300 0.091 0.000 0.841 101 V CB 1.512 33.444 31.823 0.182 0.000 0.991 101 V HN 0.845 nan 8.190 nan 0.000 0.437 102 M N 3.601 123.180 119.600 -0.036 0.000 2.318 102 M HA 0.466 4.945 4.480 -0.002 0.000 0.347 102 M C 0.172 176.391 176.300 -0.136 0.000 1.175 102 M CA -0.520 54.678 55.300 -0.170 0.000 1.075 102 M CB 1.154 33.638 32.600 -0.193 0.000 1.614 102 M HN 0.460 nan 8.290 nan 0.000 0.456 103 E N 2.363 122.445 120.200 -0.197 0.000 2.404 103 E HA 0.069 4.417 4.350 -0.002 0.000 0.261 103 E C -0.609 176.002 176.600 0.018 0.000 1.074 103 E CA 0.041 56.452 56.400 0.017 0.000 0.917 103 E CB 0.748 30.541 29.700 0.154 0.000 0.965 103 E HN 0.393 nan 8.360 nan 0.000 0.433 104 K N 1.999 122.412 120.400 0.022 0.000 2.168 104 K HA 0.325 4.644 4.320 -0.002 0.000 0.258 104 K C -2.377 174.294 176.600 0.118 0.000 1.010 104 K CA -1.612 54.651 56.287 -0.040 0.000 0.929 104 K CB -0.667 31.691 32.500 -0.237 0.000 0.998 104 K HN 0.112 nan 8.250 nan 0.000 0.479 105 P HA -0.010 nan 4.420 nan 0.000 0.275 105 P C 0.487 177.909 177.300 0.203 0.000 1.228 105 P CA -0.450 62.733 63.100 0.139 0.000 0.786 105 P CB 0.966 32.806 31.700 0.234 0.000 0.927 106 M N 1.956 121.650 119.600 0.156 0.000 2.255 106 M HA -0.154 4.325 4.480 -0.002 0.000 0.260 106 M C 0.502 176.951 176.300 0.250 0.000 1.069 106 M CA 2.665 58.060 55.300 0.158 0.000 1.089 106 M CB -0.302 32.381 32.600 0.137 0.000 1.269 106 M HN 0.648 nan 8.290 nan 0.000 0.434 107 T N -4.892 109.782 114.554 0.200 0.000 2.762 107 T HA 0.678 5.027 4.350 -0.002 0.000 0.301 107 T C 0.298 175.060 174.700 0.103 0.000 1.299 107 T CA -0.515 61.678 62.100 0.155 0.000 1.005 107 T CB 1.170 70.142 68.868 0.174 0.000 1.377 107 T HN 0.198 nan 8.240 nan 0.000 0.504 108 A N 0.799 123.625 122.820 0.009 0.000 1.929 108 A HA 0.351 4.670 4.320 -0.002 0.000 0.216 108 A C 1.426 179.104 177.584 0.156 0.000 1.176 108 A CA 1.567 53.597 52.037 -0.012 0.000 0.628 108 A CB -1.028 17.901 19.000 -0.117 0.000 0.816 108 A HN 1.459 nan 8.150 nan 0.000 0.444 109 T N -5.380 109.231 114.554 0.095 0.000 2.893 109 T HA 0.664 5.012 4.350 -0.002 0.000 0.291 109 T C 0.870 175.621 174.700 0.086 0.000 1.028 109 T CA -0.061 62.089 62.100 0.085 0.000 0.995 109 T CB 1.740 70.630 68.868 0.036 0.000 1.051 109 T HN 0.553 nan 8.240 nan 0.000 0.470 110 A N 1.266 124.131 122.820 0.074 0.000 1.865 110 A HA -0.102 4.216 4.320 -0.002 0.000 0.217 110 A C 2.155 179.779 177.584 0.067 0.000 1.191 110 A CA 2.085 54.163 52.037 0.069 0.000 0.623 110 A CB -1.245 17.785 19.000 0.051 0.000 0.826 110 A HN 1.027 nan 8.150 nan 0.000 0.444 111 E N -0.490 119.740 120.200 0.050 0.000 2.114 111 E HA -0.267 4.081 4.350 -0.002 0.000 0.199 111 E C 2.017 178.658 176.600 0.069 0.000 1.008 111 E CA 1.658 58.086 56.400 0.046 0.000 0.810 111 E CB -0.138 29.577 29.700 0.024 0.000 0.739 111 E HN 0.770 nan 8.360 nan 0.000 0.456 112 E N -0.858 119.381 120.200 0.066 0.000 2.051 112 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 112 E C 2.085 178.824 176.600 0.232 0.000 0.991 112 E CA 0.920 57.395 56.400 0.126 0.000 0.799 112 E CB -0.276 29.456 29.700 0.055 0.000 0.748 112 E HN 0.381 nan 8.360 nan 0.000 0.449 113 G N 1.253 110.152 108.800 0.166 0.000 2.442 113 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 113 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 113 G C 1.431 176.399 174.900 0.114 0.000 1.141 113 G CA 0.546 45.732 45.100 0.142 0.000 0.763 113 G HN 0.100 nan 8.290 nan 0.000 0.554 114 E N 0.499 120.759 120.200 0.101 0.000 2.058 114 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 114 E C 2.863 179.514 176.600 0.085 0.000 0.997 114 E CA 1.523 57.971 56.400 0.080 0.000 0.801 114 E CB -0.796 28.944 29.700 0.066 0.000 0.746 114 E HN 0.384 nan 8.360 nan 0.000 0.450 115 T N 2.179 116.802 114.554 0.115 0.000 2.652 115 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 115 T C 2.215 176.968 174.700 0.088 0.000 1.039 115 T CA 1.157 63.332 62.100 0.125 0.000 1.153 115 T CB -0.397 68.597 68.868 0.209 0.000 0.863 115 T HN 0.090 nan 8.240 nan 0.000 0.428 116 L N 0.925 122.198 121.223 0.083 0.000 1.989 116 L HA -0.169 4.170 4.340 -0.002 0.000 0.211 116 L C 2.749 179.629 176.870 0.017 0.000 1.071 116 L CA 1.712 56.550 54.840 -0.004 0.000 0.749 116 L CB -0.611 41.432 42.059 -0.026 0.000 0.890 116 L HN 0.271 nan 8.230 nan 0.000 0.431 117 K N 0.500 120.926 120.400 0.043 0.000 2.020 117 K HA -0.264 4.055 4.320 -0.002 0.000 0.212 117 K C 2.342 178.964 176.600 0.037 0.000 1.050 117 K CA 1.703 58.016 56.287 0.044 0.000 0.929 117 K CB -0.162 32.371 32.500 0.054 0.000 0.714 117 K HN 0.085 nan 8.250 nan 0.000 0.443 118 R N -0.133 120.392 120.500 0.041 0.000 2.096 118 R HA -0.158 4.180 4.340 -0.002 0.000 0.240 118 R C 2.309 178.625 176.300 0.027 0.000 1.139 118 R CA 1.646 57.768 56.100 0.036 0.000 0.952 118 R CB -0.397 29.927 30.300 0.041 0.000 0.854 118 R HN 0.412 nan 8.270 nan 0.000 0.436 119 A N 0.206 123.038 122.820 0.021 0.000 1.969 119 A HA -0.071 4.247 4.320 -0.002 0.000 0.218 119 A C 2.228 179.817 177.584 0.007 0.000 1.169 119 A CA 1.550 53.592 52.037 0.008 0.000 0.635 119 A CB -0.504 18.490 19.000 -0.009 0.000 0.810 119 A HN 0.495 nan 8.150 nan 0.000 0.445 120 A N -0.022 122.805 122.820 0.012 0.000 1.930 120 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 120 A C 1.756 179.359 177.584 0.031 0.000 1.175 120 A CA 1.645 53.696 52.037 0.023 0.000 0.627 120 A CB -0.401 18.618 19.000 0.033 0.000 0.815 120 A HN 0.477 nan 8.150 nan 0.000 0.443 121 D N -0.471 119.946 120.400 0.030 0.000 2.097 121 D HA -0.140 4.498 4.640 -0.002 0.000 0.197 121 D C 1.893 178.207 176.300 0.024 0.000 0.984 121 D CA 1.639 55.657 54.000 0.029 0.000 0.826 121 D CB -0.368 40.449 40.800 0.029 0.000 0.973 121 D HN 0.555 nan 8.370 nan 0.000 0.460 122 E N 1.299 121.511 120.200 0.020 0.000 2.049 122 E HA -0.234 4.115 4.350 -0.002 0.000 0.198 122 E C 1.835 178.442 176.600 0.013 0.000 1.007 122 E CA 1.611 58.021 56.400 0.015 0.000 0.809 122 E CB -0.036 29.672 29.700 0.014 0.000 0.749 122 E HN -0.039 nan 8.360 nan 0.000 0.450 123 K N -1.147 119.260 120.400 0.010 0.000 2.366 123 K HA 0.084 4.403 4.320 -0.002 0.000 0.198 123 K C 0.789 177.395 176.600 0.011 0.000 1.044 123 K CA 0.958 57.247 56.287 0.004 0.000 0.973 123 K CB 0.121 32.617 32.500 -0.006 0.000 0.767 123 K HN 0.305 nan 8.250 nan 0.000 0.475 124 G N 0.291 109.107 108.800 0.026 0.000 2.149 124 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.235 124 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.235 124 G C -0.115 174.834 174.900 0.082 0.000 1.018 124 G CA 0.259 45.385 45.100 0.044 0.000 0.728 124 G HN 0.502 nan 8.290 nan 0.000 0.508 125 V N -2.052 117.916 119.914 0.090 0.000 2.769 125 V HA 0.878 4.996 4.120 -0.002 0.000 0.312 125 V C 0.793 177.011 176.094 0.207 0.000 1.058 125 V CA -1.650 60.767 62.300 0.196 0.000 0.952 125 V CB 1.867 33.743 31.823 0.088 0.000 1.019 125 V HN 0.348 nan 8.190 nan 0.000 0.445 126 L N 3.255 124.661 121.223 0.305 0.000 2.371 126 L HA 0.537 4.875 4.340 -0.002 0.000 0.272 126 L C -0.406 176.528 176.870 0.107 0.000 1.124 126 L CA -0.281 54.612 54.840 0.089 0.000 0.816 126 L CB 1.236 43.226 42.059 -0.114 0.000 1.129 126 L HN 0.633 nan 8.230 nan 0.000 0.448 127 L N 2.626 123.889 121.223 0.067 0.000 2.439 127 L HA 0.591 4.930 4.340 -0.002 0.000 0.270 127 L C -0.546 176.368 176.870 0.073 0.000 0.972 127 L CA 0.338 55.218 54.840 0.067 0.000 0.836 127 L CB 1.883 43.973 42.059 0.053 0.000 1.255 127 L HN 0.598 nan 8.230 nan 0.000 0.404 128 S N 3.291 119.046 115.700 0.092 0.000 2.634 128 S HA 0.930 5.399 4.470 -0.002 0.000 0.296 128 S C -1.337 173.354 174.600 0.152 0.000 1.104 128 S CA -0.495 57.790 58.200 0.141 0.000 0.920 128 S CB 1.763 65.063 63.200 0.166 0.000 1.111 128 S HN 0.456 nan 8.310 nan 0.000 0.493 129 V N 2.975 122.994 119.914 0.176 0.000 2.628 129 V HA 0.406 4.524 4.120 -0.002 0.000 0.306 129 V C -1.016 175.101 176.094 0.038 0.000 1.045 129 V CA -0.717 61.617 62.300 0.057 0.000 0.905 129 V CB 1.537 33.346 31.823 -0.024 0.000 0.997 129 V HN 0.917 nan 8.190 nan 0.000 0.436 130 Y N 3.983 124.122 120.300 -0.269 0.000 2.724 130 Y HA 0.265 4.814 4.550 -0.002 0.000 0.354 130 Y C 0.781 176.422 175.900 -0.432 0.000 1.270 130 Y CA -0.466 57.343 58.100 -0.484 0.000 1.902 130 Y CB -0.716 37.568 38.460 -0.294 0.000 1.981 130 Y HN 0.608 nan 8.280 nan 0.000 0.428 131 H N 3.451 122.349 119.070 -0.285 0.000 2.855 131 H HA 0.067 4.621 4.556 -0.003 0.000 0.238 131 H C 0.941 176.102 175.328 -0.279 0.000 1.847 131 H CA -0.015 55.911 56.048 -0.203 0.000 1.368 131 H CB -0.263 29.460 29.762 -0.066 0.000 1.758 131 H HN 0.659 nan 8.280 nan 0.000 0.546 132 N N 0.757 119.124 118.700 -0.556 0.000 2.467 132 N HA -0.088 4.650 4.740 -0.002 0.000 0.184 132 N C 1.349 176.835 175.510 -0.041 0.000 1.106 132 N CA 0.042 52.794 53.050 -0.496 0.000 0.892 132 N CB 0.160 37.747 38.487 -1.500 0.000 0.969 132 N HN 0.091 nan 8.380 nan 0.000 0.454 133 R N 0.783 121.216 120.500 -0.111 0.000 2.339 133 R HA 0.198 4.537 4.340 -0.002 0.000 0.199 133 R C 1.726 177.917 176.300 -0.183 0.000 1.018 133 R CA 0.260 56.313 56.100 -0.079 0.000 1.036 133 R CB -0.330 29.851 30.300 -0.198 0.000 0.899 133 R HN 0.309 nan 8.270 nan 0.000 0.473 134 R N -1.310 119.023 120.500 -0.278 0.000 2.237 134 R HA -0.060 4.278 4.340 -0.002 0.000 0.219 134 R C 0.471 176.471 176.300 -0.499 0.000 1.080 134 R CA 0.867 56.611 56.100 -0.593 0.000 0.995 134 R CB 0.120 29.702 30.300 -1.197 0.000 0.875 134 R HN 0.304 nan 8.270 nan 0.000 0.462 135 W N 0.939 122.328 121.300 0.148 0.000 2.771 135 W HA 0.201 4.860 4.660 -0.003 0.000 0.412 135 W C -0.560 176.044 176.519 0.141 0.000 0.965 135 W CA -1.028 56.427 57.345 0.183 0.000 2.045 135 W CB 0.175 29.768 29.460 0.221 0.000 1.176 135 W HN -0.079 nan 8.180 nan 0.000 0.634 136 D N 1.167 121.725 120.400 0.263 0.000 2.423 136 D HA -0.077 4.561 4.640 -0.002 0.000 0.238 136 D C 1.652 178.002 176.300 0.083 0.000 1.142 136 D CA 0.635 54.706 54.000 0.117 0.000 0.884 136 D CB 0.880 41.740 40.800 0.100 0.000 1.199 136 D HN 0.026 nan 8.370 nan 0.000 0.438 137 N N 1.896 120.602 118.700 0.010 0.000 2.043 137 N HA -0.250 4.488 4.740 -0.002 0.000 0.193 137 N C 0.875 176.404 175.510 0.033 0.000 1.037 137 N CA 1.902 54.960 53.050 0.013 0.000 0.851 137 N CB -0.583 37.898 38.487 -0.010 0.000 1.027 137 N HN 0.465 nan 8.380 nan 0.000 0.422 138 D N -0.513 119.931 120.400 0.074 0.000 2.123 138 D HA -0.209 4.430 4.640 -0.002 0.000 0.196 138 D C 1.672 177.946 176.300 -0.044 0.000 0.992 138 D CA 0.899 54.947 54.000 0.081 0.000 0.833 138 D CB -0.991 39.933 40.800 0.206 0.000 0.954 138 D HN 0.378 nan 8.370 nan 0.000 0.455 139 F N 0.623 120.480 119.950 -0.155 0.000 2.234 139 F HA 0.163 4.689 4.527 -0.003 0.000 0.296 139 F C 2.096 177.770 175.800 -0.210 0.000 1.089 139 F CA 0.643 58.508 58.000 -0.225 0.000 1.343 139 F CB -0.092 38.827 39.000 -0.135 0.000 1.040 139 F HN -0.104 nan 8.300 nan 0.000 0.498 140 L N -0.516 120.634 121.223 -0.122 0.000 2.131 140 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 140 L C 2.194 178.908 176.870 -0.260 0.000 1.092 140 L CA 1.744 56.468 54.840 -0.193 0.000 0.759 140 L CB -0.924 41.109 42.059 -0.043 0.000 0.903 140 L HN 0.143 nan 8.230 nan 0.000 0.435 141 T N -0.317 114.095 114.554 -0.237 0.000 2.896 141 T HA -0.062 4.286 4.350 -0.002 0.000 0.263 141 T C 1.896 176.328 174.700 -0.447 0.000 1.050 141 T CA 0.933 62.868 62.100 -0.275 0.000 1.140 141 T CB -0.093 68.668 68.868 -0.179 0.000 0.877 141 T HN 0.151 nan 8.240 nan 0.000 0.457 142 I N 1.060 121.314 120.570 -0.527 0.000 2.127 142 I HA -0.219 3.950 4.170 -0.002 0.000 0.241 142 I C 2.551 178.331 176.117 -0.562 0.000 1.075 142 I CA 1.437 62.369 61.300 -0.613 0.000 1.334 142 I CB -0.273 37.386 38.000 -0.568 0.000 1.040 142 I HN 0.176 nan 8.210 nan 0.000 0.405 143 K N 0.613 120.624 120.400 -0.649 0.000 2.020 143 K HA -0.290 4.029 4.320 -0.002 0.000 0.212 143 K C 2.199 178.589 176.600 -0.350 0.000 1.050 143 K CA 1.777 57.753 56.287 -0.518 0.000 0.929 143 K CB -0.284 31.904 32.500 -0.520 0.000 0.714 143 K HN 0.196 nan 8.250 nan 0.000 0.443 144 K N 1.152 121.368 120.400 -0.307 0.000 2.020 144 K HA -0.159 4.160 4.320 -0.002 0.000 0.212 144 K C 2.160 178.619 176.600 -0.234 0.000 1.050 144 K CA 1.387 57.535 56.287 -0.230 0.000 0.929 144 K CB -0.179 32.202 32.500 -0.197 0.000 0.714 144 K HN 0.052 nan 8.250 nan 0.000 0.443 145 L N 0.644 121.685 121.223 -0.303 0.000 2.043 145 L HA -0.252 4.086 4.340 -0.002 0.000 0.212 145 L C 2.395 179.130 176.870 -0.226 0.000 1.075 145 L CA 1.331 55.999 54.840 -0.287 0.000 0.752 145 L CB -0.419 41.383 42.059 -0.429 0.000 0.891 145 L HN 0.270 nan 8.230 nan 0.000 0.432 146 I N -0.542 119.877 120.570 -0.251 0.000 2.179 146 I HA -0.297 3.871 4.170 -0.002 0.000 0.242 146 I C 2.787 178.809 176.117 -0.159 0.000 1.088 146 I CA 1.673 62.854 61.300 -0.199 0.000 1.357 146 I CB -0.266 37.590 38.000 -0.239 0.000 1.051 146 I HN 0.355 nan 8.210 nan 0.000 0.409 147 S N 0.017 115.616 115.700 -0.169 0.000 2.453 147 S HA -0.140 4.328 4.470 -0.002 0.000 0.231 147 S C 1.584 176.122 174.600 -0.103 0.000 1.005 147 S CA 0.936 59.058 58.200 -0.131 0.000 0.949 147 S CB -0.318 62.805 63.200 -0.129 0.000 0.774 147 S HN 0.473 nan 8.310 nan 0.000 0.510 148 E N 0.519 120.654 120.200 -0.108 0.000 2.465 148 E HA 0.306 4.655 4.350 -0.002 0.000 0.191 148 E C 0.971 177.527 176.600 -0.073 0.000 1.053 148 E CA 0.152 56.501 56.400 -0.085 0.000 0.869 148 E CB -0.078 29.568 29.700 -0.089 0.000 0.977 148 E HN 0.694 nan 8.360 nan 0.000 0.483 149 G N 1.118 109.872 108.800 -0.076 0.000 2.198 149 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.260 149 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.260 149 G C 0.849 175.719 174.900 -0.051 0.000 1.025 149 G CA 0.650 45.715 45.100 -0.057 0.000 0.769 149 G HN 0.312 nan 8.290 nan 0.000 0.507 150 S N -0.889 114.770 115.700 -0.069 0.000 2.575 150 S HA 0.355 4.824 4.470 -0.002 0.000 0.215 150 S C 0.904 175.478 174.600 -0.044 0.000 0.966 150 S CA 0.231 58.398 58.200 -0.056 0.000 0.911 150 S CB 0.296 63.449 63.200 -0.078 0.000 0.780 150 S HN 0.451 nan 8.310 nan 0.000 0.514 151 L N 2.408 123.599 121.223 -0.053 0.000 2.551 151 L HA 0.308 4.647 4.340 -0.002 0.000 0.248 151 L C -0.478 176.388 176.870 -0.007 0.000 1.509 151 L CA -0.250 54.578 54.840 -0.019 0.000 0.842 151 L CB 0.768 42.804 42.059 -0.038 0.000 1.087 151 L HN 0.057 nan 8.230 nan 0.000 0.512 152 E N 0.426 120.624 120.200 -0.002 0.000 2.408 152 E HA -0.040 4.308 4.350 -0.002 0.000 0.259 152 E C -0.001 176.608 176.600 0.015 0.000 1.110 152 E CA -0.190 56.210 56.400 -0.001 0.000 0.929 152 E CB 0.639 30.338 29.700 -0.003 0.000 0.971 152 E HN 0.260 nan 8.360 nan 0.000 0.438 153 D N 1.270 121.675 120.400 0.008 0.000 3.126 153 D HA -0.217 4.422 4.640 -0.002 0.000 0.197 153 D C -0.593 175.715 176.300 0.014 0.000 1.254 153 D CA 0.398 54.401 54.000 0.006 0.000 0.785 153 D CB -0.993 39.808 40.800 0.002 0.000 0.861 153 D HN 0.306 nan 8.370 nan 0.000 0.392 154 I N 2.048 122.629 120.570 0.018 0.000 2.662 154 I HA -0.066 4.102 4.170 -0.002 0.000 0.285 154 I C 1.668 177.757 176.117 -0.048 0.000 1.161 154 I CA 0.157 61.470 61.300 0.022 0.000 1.415 154 I CB 0.407 38.451 38.000 0.073 0.000 1.385 154 I HN 0.404 nan 8.210 nan 0.000 0.552 155 N N 2.887 121.596 118.700 0.015 0.000 2.414 155 N HA 0.023 4.762 4.740 -0.002 0.000 0.177 155 N C -0.134 175.394 175.510 0.030 0.000 1.062 155 N CA 0.005 53.057 53.050 0.004 0.000 0.890 155 N CB 0.568 39.076 38.487 0.036 0.000 1.070 155 N HN 0.462 nan 8.380 nan 0.000 0.454 156 T N -0.308 114.307 114.554 0.103 0.000 2.928 156 T HA 0.253 4.602 4.350 -0.002 0.000 0.296 156 T C -2.149 172.657 174.700 0.177 0.000 1.000 156 T CA -0.456 61.734 62.100 0.149 0.000 0.989 156 T CB 1.465 70.485 68.868 0.252 0.000 1.005 156 T HN 0.178 nan 8.240 nan 0.000 0.442 157 Y N 2.929 123.248 120.300 0.031 0.000 2.349 157 Y HA 0.492 5.040 4.550 -0.002 0.000 0.324 157 Y C -0.725 175.248 175.900 0.121 0.000 1.005 157 Y CA -0.657 57.501 58.100 0.097 0.000 1.240 157 Y CB 1.152 39.716 38.460 0.173 0.000 1.117 157 Y HN 0.574 nan 8.280 nan 0.000 0.463 158 Q N 5.276 124.966 119.800 -0.183 0.000 2.310 158 Q HA 0.699 5.037 4.340 -0.002 0.000 0.270 158 Q C -1.490 174.325 176.000 -0.308 0.000 1.025 158 Q CA -1.062 54.668 55.803 -0.123 0.000 0.772 158 Q CB 2.954 31.718 28.738 0.042 0.000 1.253 158 Q HN 0.461 nan 8.270 nan 0.000 0.450 159 V N 1.127 120.828 119.914 -0.354 0.000 2.604 159 V HA 0.539 4.657 4.120 -0.002 0.000 0.305 159 V C -0.369 175.295 176.094 -0.717 0.000 1.043 159 V CA -0.704 61.264 62.300 -0.552 0.000 0.888 159 V CB 2.010 33.543 31.823 -0.482 0.000 0.995 159 V HN 0.678 nan 8.190 nan 0.000 0.429 160 S N 2.310 117.520 115.700 -0.818 0.000 2.537 160 S HA 0.711 5.180 4.470 -0.002 0.000 0.301 160 S C -1.091 173.222 174.600 -0.479 0.000 1.092 160 S CA -0.394 57.258 58.200 -0.914 0.000 1.048 160 S CB 0.932 63.697 63.200 -0.726 0.000 1.053 160 S HN 0.773 nan 8.310 nan 0.000 0.501 161 Y N 3.021 123.045 120.300 -0.460 0.000 2.542 161 Y HA 0.258 4.806 4.550 -0.002 0.000 0.316 161 Y C -0.427 175.360 175.900 -0.190 0.000 1.107 161 Y CA -0.835 57.128 58.100 -0.228 0.000 1.233 161 Y CB 0.194 38.617 38.460 -0.061 0.000 1.111 161 Y HN 0.592 nan 8.280 nan 0.000 0.613 162 N N 3.539 122.285 118.700 0.076 0.000 2.476 162 N HA 0.518 5.256 4.740 -0.002 0.000 0.275 162 N C -0.685 174.895 175.510 0.116 0.000 1.190 162 N CA -0.364 52.713 53.050 0.045 0.000 0.977 162 N CB 1.391 39.902 38.487 0.040 0.000 1.200 162 N HN 0.651 nan 8.380 nan 0.000 0.515 163 R N -0.758 119.804 120.500 0.103 0.000 2.781 163 R HA 0.352 4.691 4.340 -0.002 0.000 0.269 163 R C -1.727 174.681 176.300 0.180 0.000 1.025 163 R CA -0.856 55.322 56.100 0.131 0.000 0.914 163 R CB 0.851 31.207 30.300 0.093 0.000 1.236 163 R HN 0.477 nan 8.270 nan 0.000 0.465 164 Y N 1.328 121.658 120.300 0.051 0.000 2.842 164 Y HA 0.445 4.994 4.550 -0.002 0.000 0.334 164 Y C -0.843 175.083 175.900 0.043 0.000 1.019 164 Y CA -0.815 57.313 58.100 0.046 0.000 1.258 164 Y CB 0.828 39.314 38.460 0.044 0.000 1.106 164 Y HN 0.451 nan 8.280 nan 0.000 0.545 165 R N 6.360 126.701 120.500 -0.265 0.000 2.651 165 R HA 0.233 4.572 4.340 -0.002 0.000 0.282 165 R C -2.255 173.872 176.300 -0.287 0.000 1.565 165 R CA -1.388 54.570 56.100 -0.237 0.000 1.661 165 R CB 0.779 31.030 30.300 -0.081 0.000 1.189 165 R HN 0.433 nan 8.270 nan 0.000 0.621 166 P HA -0.010 nan 4.420 nan 0.000 0.233 166 P C -0.123 177.086 177.300 -0.152 0.000 1.167 166 P CA 0.634 63.544 63.100 -0.316 0.000 0.770 166 P CB 0.569 32.028 31.700 -0.402 0.000 0.837 167 E N 0.385 120.508 120.200 -0.129 0.000 2.113 167 E HA 0.242 4.591 4.350 -0.002 0.000 0.273 167 E C -0.430 176.143 176.600 -0.046 0.000 0.924 167 E CA -0.821 55.539 56.400 -0.066 0.000 0.764 167 E CB 1.049 30.721 29.700 -0.048 0.000 1.104 167 E HN -0.132 nan 8.360 nan 0.000 0.406 168 V N 1.639 121.535 119.914 -0.029 0.000 2.599 168 V HA 0.365 4.483 4.120 -0.002 0.000 0.300 168 V C 0.770 176.858 176.094 -0.010 0.000 1.034 168 V CA -0.141 62.150 62.300 -0.016 0.000 1.115 168 V CB -0.362 31.456 31.823 -0.008 0.000 0.934 168 V HN 0.700 nan 8.190 nan 0.000 0.485 180 T N -1.602 112.820 114.554 -0.220 0.000 2.912 180 T HA 0.879 5.228 4.350 -0.002 0.000 0.280 180 T C 0.741 175.501 174.700 0.099 0.000 0.989 180 T CA 0.366 62.438 62.100 -0.047 0.000 0.995 180 T CB 1.575 70.427 68.868 -0.027 0.000 1.077 180 T HN 2.390 nan 8.240 nan 0.000 0.531 181 G N 0.430 109.279 108.800 0.080 0.000 2.712 181 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.683 181 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.683 181 G C 0.608 175.571 174.900 0.104 0.000 1.320 181 G CA 0.437 45.599 45.100 0.103 0.000 0.847 181 G HN 1.757 nan 8.290 nan 0.000 0.553 182 T N -1.514 113.105 114.554 0.109 0.000 3.023 182 T HA 0.137 4.486 4.350 -0.002 0.000 0.266 182 T C 2.430 177.139 174.700 0.014 0.000 1.093 182 T CA 1.937 64.099 62.100 0.104 0.000 1.129 182 T CB 0.014 68.986 68.868 0.174 0.000 0.899 182 T HN 1.262 nan 8.240 nan 0.000 0.491 183 L N -0.002 121.168 121.223 -0.088 0.000 2.027 183 L HA 0.164 4.503 4.340 -0.002 0.000 0.206 183 L C 2.259 178.876 176.870 -0.421 0.000 1.074 183 L CA 1.512 56.028 54.840 -0.540 0.000 0.745 183 L CB -0.912 40.881 42.059 -0.445 0.000 0.898 183 L HN 0.242 nan 8.230 nan 0.000 0.433 184 Y N -0.279 119.908 120.300 -0.188 0.000 2.145 184 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 184 Y C 2.552 178.358 175.900 -0.157 0.000 1.145 184 Y CA 1.923 59.935 58.100 -0.146 0.000 1.148 184 Y CB -0.297 38.110 38.460 -0.089 0.000 0.981 184 Y HN 0.356 nan 8.280 nan 0.000 0.507 185 D N -0.549 119.871 120.400 0.033 0.000 2.137 185 D HA -0.093 4.546 4.640 -0.002 0.000 0.202 185 D C 1.678 177.912 176.300 -0.109 0.000 0.970 185 D CA 1.293 55.279 54.000 -0.023 0.000 0.837 185 D CB -0.054 40.755 40.800 0.014 0.000 0.981 185 D HN 0.266 nan 8.370 nan 0.000 0.475 186 L N -1.179 119.949 121.223 -0.158 0.000 2.467 186 L HA 0.364 4.703 4.340 -0.002 0.000 0.213 186 L C 2.496 179.298 176.870 -0.113 0.000 1.053 186 L CA 0.526 55.205 54.840 -0.269 0.000 0.847 186 L CB -0.414 41.245 42.059 -0.667 0.000 1.075 186 L HN 0.067 nan 8.230 nan 0.000 0.479 187 G N 0.806 109.428 108.800 -0.297 0.000 2.422 187 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 187 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 187 G C 1.771 176.533 174.900 -0.229 0.000 1.146 187 G CA 1.170 45.983 45.100 -0.478 0.000 0.769 187 G HN 0.463 nan 8.290 nan 0.000 0.547 188 S N 0.164 115.729 115.700 -0.225 0.000 2.399 188 S HA -0.152 4.316 4.470 -0.002 0.000 0.231 188 S C 2.029 176.578 174.600 -0.086 0.000 1.022 188 S CA 1.334 59.446 58.200 -0.146 0.000 0.983 188 S CB -0.639 62.516 63.200 -0.075 0.000 0.803 188 S HN 0.503 nan 8.310 nan 0.000 0.480 189 H N 2.476 121.579 119.070 0.054 0.000 2.319 189 H HA -0.004 4.551 4.556 -0.002 0.000 0.299 189 H C 2.365 177.666 175.328 -0.045 0.000 1.092 189 H CA 1.800 57.871 56.048 0.037 0.000 1.302 189 H CB -0.509 29.333 29.762 0.134 0.000 1.373 189 H HN 0.705 nan 8.280 nan 0.000 0.497 190 I N -1.725 118.942 120.570 0.162 0.000 2.716 190 I HA -0.029 4.139 4.170 -0.002 0.000 0.259 190 I C 2.213 178.376 176.117 0.077 0.000 1.172 190 I CA 0.771 62.131 61.300 0.100 0.000 1.478 190 I CB -0.299 37.774 38.000 0.123 0.000 1.104 190 I HN -0.032 nan 8.210 nan 0.000 0.439 191 I N 2.302 122.883 120.570 0.019 0.000 2.202 191 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 191 I C 2.338 178.430 176.117 -0.042 0.000 1.091 191 I CA 2.142 63.444 61.300 0.002 0.000 1.368 191 I CB -0.507 37.455 38.000 -0.064 0.000 1.058 191 I HN 0.320 nan 8.210 nan 0.000 0.410 192 D N 0.524 120.829 120.400 -0.160 0.000 2.116 192 D HA -0.258 4.380 4.640 -0.002 0.000 0.193 192 D C 2.198 178.379 176.300 -0.197 0.000 0.998 192 D CA 1.675 55.506 54.000 -0.281 0.000 0.836 192 D CB 0.005 40.425 40.800 -0.634 0.000 0.951 192 D HN 0.312 nan 8.370 nan 0.000 0.449 193 Q N -0.719 118.933 119.800 -0.247 0.000 2.077 193 Q HA -0.165 4.174 4.340 -0.002 0.000 0.206 193 Q C 2.295 178.287 176.000 -0.014 0.000 0.989 193 Q CA 2.038 57.623 55.803 -0.362 0.000 0.853 193 Q CB -0.267 28.109 28.738 -0.603 0.000 0.907 193 Q HN 0.354 nan 8.270 nan 0.000 0.418 194 T N 1.538 116.149 114.554 0.095 0.000 2.746 194 T HA -0.117 4.231 4.350 -0.002 0.000 0.267 194 T C 1.866 176.610 174.700 0.072 0.000 1.039 194 T CA 1.026 63.207 62.100 0.136 0.000 1.142 194 T CB -0.202 68.881 68.868 0.359 0.000 0.866 194 T HN 0.197 nan 8.240 nan 0.000 0.444 195 L N 0.018 121.296 121.223 0.091 0.000 2.093 195 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 195 L C 2.583 179.468 176.870 0.025 0.000 1.085 195 L CA 1.490 56.388 54.840 0.098 0.000 0.755 195 L CB -0.730 41.370 42.059 0.069 0.000 0.904 195 L HN 0.310 nan 8.230 nan 0.000 0.435 196 H N 0.689 119.701 119.070 -0.097 0.000 2.353 196 H HA -0.124 4.430 4.556 -0.003 0.000 0.300 196 H C 2.134 177.342 175.328 -0.199 0.000 1.090 196 H CA 1.652 57.636 56.048 -0.105 0.000 1.327 196 H CB 0.040 29.763 29.762 -0.064 0.000 1.383 196 H HN 0.165 nan 8.280 nan 0.000 0.508 197 L N -1.486 119.482 121.223 -0.425 0.000 2.179 197 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 197 L C 1.001 177.286 176.870 -0.975 0.000 1.096 197 L CA 0.706 54.998 54.840 -0.913 0.000 0.779 197 L CB 0.020 41.172 42.059 -1.511 0.000 0.922 197 L HN 0.250 nan 8.230 nan 0.000 0.443 198 F N -1.109 118.682 119.950 -0.265 0.000 2.767 198 F HA 0.451 4.977 4.527 -0.003 0.000 0.323 198 F C 1.414 177.162 175.800 -0.088 0.000 1.091 198 F CA 0.007 57.810 58.000 -0.328 0.000 1.192 198 F CB -0.325 38.196 39.000 -0.799 0.000 1.056 198 F HN 0.043 nan 8.300 nan 0.000 0.571 199 G N 1.347 110.221 108.800 0.123 0.000 2.645 199 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.239 199 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.239 199 G C -0.208 174.894 174.900 0.336 0.000 1.331 199 G CA -0.693 44.513 45.100 0.177 0.000 0.890 199 G HN -0.063 nan 8.290 nan 0.000 0.572 200 M N 2.356 122.088 119.600 0.220 0.000 2.216 200 M HA 0.331 4.809 4.480 -0.002 0.000 0.356 200 M C -1.442 174.843 176.300 -0.025 0.000 1.205 200 M CA -1.677 53.690 55.300 0.112 0.000 1.122 200 M CB 0.580 33.205 32.600 0.042 0.000 1.571 200 M HN 0.519 nan 8.290 nan 0.000 0.464 201 P HA 0.225 nan 4.420 nan 0.000 0.277 201 P C -0.009 177.095 177.300 -0.327 0.000 1.271 201 P CA -0.302 62.311 63.100 -0.811 0.000 0.795 201 P CB 0.843 31.963 31.700 -0.966 0.000 1.101 202 K N -0.476 119.766 120.400 -0.263 0.000 2.167 202 K HA 0.273 4.591 4.320 -0.002 0.000 0.203 202 K C 0.885 177.420 176.600 -0.109 0.000 1.052 202 K CA 0.794 57.005 56.287 -0.127 0.000 0.956 202 K CB -0.174 32.279 32.500 -0.079 0.000 0.735 202 K HN 0.572 nan 8.250 nan 0.000 0.451 203 A N 0.627 123.366 122.820 -0.136 0.000 2.604 203 A HA 0.562 4.880 4.320 -0.002 0.000 0.295 203 A C -1.275 176.258 177.584 -0.084 0.000 1.067 203 A CA -0.722 51.264 52.037 -0.084 0.000 0.683 203 A CB 1.778 20.747 19.000 -0.052 0.000 1.281 203 A HN -0.101 nan 8.150 nan 0.000 0.407 204 V N 0.846 120.733 119.914 -0.045 0.000 2.628 204 V HA 0.793 4.911 4.120 -0.002 0.000 0.306 204 V C -0.233 175.866 176.094 0.009 0.000 1.045 204 V CA -0.365 61.923 62.300 -0.020 0.000 0.905 204 V CB 2.004 33.815 31.823 -0.020 0.000 0.997 204 V HN 0.958 nan 8.190 nan 0.000 0.436 205 T N 3.243 117.820 114.554 0.038 0.000 2.881 205 T HA 0.826 5.174 4.350 -0.002 0.000 0.290 205 T C -0.515 174.245 174.700 0.100 0.000 1.000 205 T CA -0.394 61.742 62.100 0.060 0.000 0.978 205 T CB 1.718 70.625 68.868 0.065 0.000 0.997 205 T HN 1.080 nan 8.240 nan 0.000 0.443 206 A N 3.040 125.922 122.820 0.103 0.000 2.547 206 A HA 0.801 5.119 4.320 -0.002 0.000 0.297 206 A C -1.252 176.421 177.584 0.149 0.000 1.056 206 A CA -0.858 51.265 52.037 0.143 0.000 0.688 206 A CB 1.576 20.638 19.000 0.104 0.000 1.282 206 A HN 0.618 nan 8.150 nan 0.000 0.400 207 N N 0.576 119.407 118.700 0.217 0.000 2.372 207 N HA 0.628 5.367 4.740 -0.002 0.000 0.285 207 N C -1.615 174.080 175.510 0.308 0.000 1.008 207 N CA -0.175 53.011 53.050 0.226 0.000 0.880 207 N CB 1.704 40.327 38.487 0.227 0.000 1.239 207 N HN 0.430 nan 8.380 nan 0.000 0.484 208 V N 4.851 124.913 119.914 0.246 0.000 2.525 208 V HA 0.595 4.714 4.120 -0.002 0.000 0.299 208 V C 0.017 176.248 176.094 0.228 0.000 1.034 208 V CA -0.635 61.822 62.300 0.262 0.000 0.863 208 V CB 0.917 32.832 31.823 0.154 0.000 0.999 208 V HN 0.819 nan 8.190 nan 0.000 0.423 209 M N 3.202 122.972 119.600 0.285 0.000 3.213 209 M HA 0.985 5.463 4.480 -0.002 0.000 0.278 209 M C -1.177 175.218 176.300 0.159 0.000 1.332 209 M CA -0.908 54.491 55.300 0.165 0.000 0.810 209 M CB 2.377 35.024 32.600 0.078 0.000 1.676 209 M HN 0.499 nan 8.290 nan 0.000 0.463 210 A N 0.994 123.866 122.820 0.087 0.000 2.273 210 A HA 0.425 4.744 4.320 -0.002 0.000 0.320 210 A C 0.243 177.844 177.584 0.028 0.000 1.358 210 A CA -0.528 51.551 52.037 0.070 0.000 0.910 210 A CB 0.760 19.789 19.000 0.049 0.000 1.159 210 A HN 0.947 nan 8.150 nan 0.000 0.526 211 Q N 1.056 120.873 119.800 0.029 0.000 2.269 211 Q HA -0.004 4.334 4.340 -0.002 0.000 0.201 211 Q C 0.568 176.561 176.000 -0.012 0.000 0.946 211 Q CA 0.804 56.592 55.803 -0.025 0.000 0.877 211 Q CB 0.196 28.916 28.738 -0.029 0.000 0.963 211 Q HN 0.792 nan 8.270 nan 0.000 0.472 212 R N 0.103 120.606 120.500 0.005 0.000 2.543 212 R HA 0.121 4.459 4.340 -0.002 0.000 0.268 212 R C 1.042 177.339 176.300 -0.005 0.000 1.067 212 R CA -0.375 55.723 56.100 -0.004 0.000 1.142 212 R CB 0.545 30.840 30.300 -0.008 0.000 1.110 212 R HN 0.111 nan 8.270 nan 0.000 0.549 213 E N 1.208 121.403 120.200 -0.008 0.000 2.005 213 E HA -0.217 4.131 4.350 -0.002 0.000 0.198 213 E C 0.397 176.995 176.600 -0.004 0.000 1.010 213 E CA 1.716 58.113 56.400 -0.006 0.000 0.825 213 E CB -0.054 29.642 29.700 -0.006 0.000 0.769 213 E HN 0.478 nan 8.360 nan 0.000 0.456 214 N N -0.108 118.590 118.700 -0.003 0.000 2.320 214 N HA 0.213 4.951 4.740 -0.002 0.000 0.237 214 N C -0.757 174.754 175.510 0.002 0.000 1.129 214 N CA -0.194 52.856 53.050 -0.000 0.000 0.854 214 N CB 1.189 39.675 38.487 -0.001 0.000 1.083 214 N HN 0.084 nan 8.380 nan 0.000 0.504 215 A N 0.195 123.018 122.820 0.005 0.000 2.332 215 A HA 0.316 4.635 4.320 -0.002 0.000 0.258 215 A C 0.760 178.353 177.584 0.015 0.000 1.087 215 A CA -0.071 51.973 52.037 0.011 0.000 0.802 215 A CB 0.702 19.712 19.000 0.017 0.000 1.042 215 A HN 0.332 nan 8.150 nan 0.000 0.489 216 E N -0.965 119.246 120.200 0.019 0.000 2.399 216 E HA 0.059 4.408 4.350 -0.002 0.000 0.206 216 E C 0.600 177.221 176.600 0.035 0.000 0.812 216 E CA 0.622 57.035 56.400 0.023 0.000 1.138 216 E CB 0.527 30.237 29.700 0.017 0.000 1.140 216 E HN 0.858 nan 8.360 nan 0.000 0.536 217 T N -0.650 113.926 114.554 0.037 0.000 2.899 217 T HA 0.258 4.607 4.350 -0.002 0.000 0.295 217 T C 0.497 175.241 174.700 0.074 0.000 1.033 217 T CA -0.768 61.362 62.100 0.051 0.000 1.084 217 T CB 1.180 70.073 68.868 0.041 0.000 0.979 217 T HN -0.186 nan 8.240 nan 0.000 0.532 218 V N 4.082 124.054 119.914 0.097 0.000 2.493 218 V HA 0.132 4.250 4.120 -0.002 0.000 0.292 218 V C 1.018 177.198 176.094 0.144 0.000 1.016 218 V CA 0.583 62.962 62.300 0.132 0.000 1.097 218 V CB 0.054 31.963 31.823 0.144 0.000 0.947 218 V HN 1.119 nan 8.190 nan 0.000 0.479 219 D N 2.667 123.166 120.400 0.166 0.000 2.500 219 D HA 0.094 4.732 4.640 -0.002 0.000 0.217 219 D C -0.271 176.157 176.300 0.212 0.000 1.159 219 D CA -0.116 53.977 54.000 0.155 0.000 0.828 219 D CB 0.184 41.044 40.800 0.101 0.000 1.039 219 D HN 0.455 nan 8.370 nan 0.000 0.512 220 Y N 1.007 121.372 120.300 0.110 0.000 2.479 220 Y HA 0.533 5.082 4.550 -0.003 0.000 0.338 220 Y C -2.132 173.874 175.900 0.176 0.000 1.055 220 Y CA -1.594 56.543 58.100 0.062 0.000 1.023 220 Y CB 1.396 39.879 38.460 0.039 0.000 1.287 220 Y HN -0.101 nan 8.280 nan 0.000 0.447 221 F N 4.044 123.685 119.950 -0.514 0.000 2.619 221 F HA 0.575 5.101 4.527 -0.002 0.000 0.308 221 F C -2.081 173.516 175.800 -0.338 0.000 1.097 221 F CA -0.825 57.012 58.000 -0.273 0.000 0.953 221 F CB 1.773 40.709 39.000 -0.108 0.000 1.287 221 F HN 0.618 nan 8.300 nan 0.000 0.446 222 H N 4.380 123.474 119.070 0.040 0.000 3.172 222 H HA 0.558 5.112 4.556 -0.003 0.000 0.322 222 H C -2.224 173.210 175.328 0.177 0.000 1.003 222 H CA -0.481 55.613 56.048 0.077 0.000 1.466 222 H CB 1.651 31.441 29.762 0.047 0.000 1.673 222 H HN 0.715 nan 8.280 nan 0.000 0.512 223 L N 3.847 125.119 121.223 0.082 0.000 2.322 223 L HA 0.349 4.688 4.340 -0.002 0.000 0.281 223 L C 0.407 177.319 176.870 0.069 0.000 1.014 223 L CA -0.306 54.605 54.840 0.117 0.000 0.815 223 L CB 2.050 44.170 42.059 0.103 0.000 1.247 223 L HN 0.523 nan 8.230 nan 0.000 0.421 224 T N 4.263 118.890 114.554 0.122 0.000 2.772 224 T HA 0.582 4.931 4.350 -0.002 0.000 0.288 224 T C -0.519 174.230 174.700 0.082 0.000 0.994 224 T CA -0.354 61.816 62.100 0.117 0.000 0.951 224 T CB 0.645 69.594 68.868 0.136 0.000 0.933 224 T HN 0.079 nan 8.240 nan 0.000 0.447 225 L N 3.766 125.048 121.223 0.099 0.000 2.272 225 L HA 0.415 4.754 4.340 -0.002 0.000 0.289 225 L C 0.199 177.055 176.870 -0.024 0.000 1.032 225 L CA -0.540 54.313 54.840 0.021 0.000 0.810 225 L CB 1.177 43.299 42.059 0.105 0.000 1.205 225 L HN 0.555 nan 8.230 nan 0.000 0.422 226 D N 2.269 122.576 120.400 -0.155 0.000 2.396 226 D HA 0.174 4.813 4.640 -0.002 0.000 0.225 226 D C -0.720 175.440 176.300 -0.234 0.000 1.121 226 D CA 0.028 53.965 54.000 -0.105 0.000 0.853 226 D CB 0.357 41.119 40.800 -0.063 0.000 1.043 226 D HN 0.333 nan 8.370 nan 0.000 0.500 227 Y N 3.195 123.475 120.300 -0.034 0.000 2.722 227 Y HA 0.380 4.928 4.550 -0.002 0.000 0.314 227 Y C 1.565 177.436 175.900 -0.049 0.000 1.008 227 Y CA -0.017 58.052 58.100 -0.052 0.000 1.294 227 Y CB 0.837 39.225 38.460 -0.118 0.000 1.231 227 Y HN 0.695 nan 8.280 nan 0.000 0.558 228 G N 1.016 109.857 108.800 0.069 0.000 2.601 228 G HA2 -0.481 3.477 3.960 -0.002 0.000 0.306 228 G HA3 -0.481 3.477 3.960 -0.002 0.000 0.306 228 G C 1.448 176.372 174.900 0.040 0.000 1.172 228 G CA 0.748 45.874 45.100 0.043 0.000 0.966 228 G HN 0.411 nan 8.290 nan 0.000 0.542 229 K N 0.255 120.672 120.400 0.029 0.000 2.063 229 K HA 0.026 4.344 4.320 -0.002 0.000 0.208 229 K C 1.576 178.182 176.600 0.009 0.000 1.048 229 K CA 1.421 57.718 56.287 0.016 0.000 0.928 229 K CB -0.307 32.197 32.500 0.006 0.000 0.713 229 K HN 0.598 nan 8.250 nan 0.000 0.442 230 L N 2.198 123.416 121.223 -0.009 0.000 2.380 230 L HA 0.098 4.436 4.340 -0.002 0.000 0.273 230 L C -1.062 175.827 176.870 0.031 0.000 1.138 230 L CA 0.379 55.179 54.840 -0.067 0.000 0.832 230 L CB 1.190 43.084 42.059 -0.275 0.000 1.124 230 L HN 0.140 nan 8.230 nan 0.000 0.454 231 Q N 4.650 124.471 119.800 0.035 0.000 2.321 231 Q HA 0.621 4.959 4.340 -0.002 0.000 0.270 231 Q C -1.137 174.948 176.000 0.143 0.000 1.032 231 Q CA -0.524 55.346 55.803 0.111 0.000 0.784 231 Q CB 1.991 30.787 28.738 0.098 0.000 1.264 231 Q HN 0.835 nan 8.270 nan 0.000 0.448 232 A N 4.433 127.390 122.820 0.228 0.000 2.258 232 A HA 0.637 4.955 4.320 -0.002 0.000 0.316 232 A C -0.329 177.396 177.584 0.235 0.000 1.279 232 A CA -0.555 51.664 52.037 0.304 0.000 0.876 232 A CB 0.392 19.661 19.000 0.449 0.000 1.170 232 A HN 0.543 nan 8.150 nan 0.000 0.520 233 I N 3.672 124.352 120.570 0.184 0.000 2.354 233 I HA 0.396 4.564 4.170 -0.002 0.000 0.292 233 I C -0.576 175.592 176.117 0.086 0.000 0.989 233 I CA -0.371 60.989 61.300 0.100 0.000 1.188 233 I CB 0.816 38.868 38.000 0.086 0.000 1.342 233 I HN 0.483 nan 8.210 nan 0.000 0.457 234 L N 8.229 129.484 121.223 0.053 0.000 2.349 234 L HA 0.576 4.915 4.340 -0.002 0.000 0.278 234 L C -0.899 176.042 176.870 0.118 0.000 0.996 234 L CA -0.829 54.063 54.840 0.087 0.000 0.825 234 L CB 1.550 43.710 42.059 0.169 0.000 1.243 234 L HN 0.593 nan 8.230 nan 0.000 0.412 235 Y N 0.544 120.743 120.300 -0.168 0.000 2.625 235 Y HA 0.952 5.500 4.550 -0.003 0.000 0.338 235 Y C -0.420 174.968 175.900 -0.853 0.000 1.123 235 Y CA -1.246 56.517 58.100 -0.560 0.000 1.046 235 Y CB 2.257 40.428 38.460 -0.482 0.000 1.299 235 Y HN 0.549 nan 8.280 nan 0.000 0.464 236 G N -0.073 107.983 108.800 -1.241 0.000 2.750 236 G HA2 0.529 4.488 3.960 -0.002 0.000 0.298 236 G HA3 0.529 4.488 3.960 -0.002 0.000 0.298 236 G C -1.315 173.166 174.900 -0.697 0.000 1.412 236 G CA -0.179 44.355 45.100 -0.944 0.000 1.078 236 G HN 1.150 nan 8.290 nan 0.000 0.573 237 G N -0.513 108.149 108.800 -0.231 0.000 2.597 237 G HA2 0.555 4.514 3.960 -0.002 0.000 0.317 237 G HA3 0.555 4.514 3.960 -0.002 0.000 0.317 237 G C 0.339 175.264 174.900 0.042 0.000 1.230 237 G CA -0.099 45.010 45.100 0.014 0.000 0.996 237 G HN 0.816 nan 8.290 nan 0.000 0.490 238 S N -0.851 114.907 115.700 0.096 0.000 2.666 238 S HA 0.224 4.692 4.470 -0.002 0.000 0.239 238 S C 0.605 175.227 174.600 0.036 0.000 1.031 238 S CA -0.166 58.068 58.200 0.056 0.000 1.015 238 S CB 0.122 63.347 63.200 0.042 0.000 0.981 238 S HN 0.441 nan 8.310 nan 0.000 0.547 239 I N 2.159 122.787 120.570 0.095 0.000 2.886 239 I HA 0.335 4.504 4.170 -0.002 0.000 0.311 239 I C -1.012 175.275 176.117 0.282 0.000 1.287 239 I CA -0.164 61.216 61.300 0.133 0.000 0.995 239 I CB 0.866 38.922 38.000 0.094 0.000 1.962 239 I HN -0.123 nan 8.210 nan 0.000 0.586 240 V N 3.822 123.946 119.914 0.351 0.000 2.340 240 V HA 0.243 4.361 4.120 -0.002 0.000 0.277 240 V C -1.669 174.551 176.094 0.209 0.000 1.017 240 V CA -1.037 61.410 62.300 0.244 0.000 0.820 240 V CB 1.479 33.400 31.823 0.164 0.000 1.028 240 V HN 0.210 nan 8.190 nan 0.000 0.436 241 P HA -0.028 nan 4.420 nan 0.000 0.215 241 P C 0.396 177.647 177.300 -0.081 0.000 1.153 241 P CA 1.277 64.222 63.100 -0.258 0.000 0.853 241 P CB 0.403 31.910 31.700 -0.322 0.000 0.788 242 A N -0.766 122.055 122.820 0.002 0.000 2.374 242 A HA 0.479 4.797 4.320 -0.002 0.000 0.305 242 A C -0.618 177.019 177.584 0.088 0.000 1.053 242 A CA -0.702 51.365 52.037 0.050 0.000 0.726 242 A CB 0.821 19.849 19.000 0.047 0.000 1.229 242 A HN -0.125 nan 8.150 nan 0.000 0.431 243 N N 1.328 120.093 118.700 0.108 0.000 2.525 243 N HA 0.378 5.116 4.740 -0.002 0.000 0.271 243 N C 0.697 176.285 175.510 0.130 0.000 1.194 243 N CA 0.503 53.608 53.050 0.091 0.000 0.964 243 N CB 1.271 39.796 38.487 0.064 0.000 1.126 243 N HN 0.802 nan 8.380 nan 0.000 0.452 244 G N 0.841 109.667 108.800 0.043 0.000 2.494 244 G HA2 0.275 4.234 3.960 -0.002 0.000 0.270 244 G HA3 0.275 4.234 3.960 -0.002 0.000 0.270 244 G C -2.384 172.250 174.900 -0.444 0.000 1.423 244 G CA -0.810 44.271 45.100 -0.031 0.000 1.055 244 G HN 0.372 nan 8.290 nan 0.000 0.536 245 P HA 0.030 nan 4.420 nan 0.000 0.264 245 P C 0.431 177.420 177.300 -0.518 0.000 1.183 245 P CA -0.005 62.494 63.100 -1.002 0.000 0.763 245 P CB 1.284 32.589 31.700 -0.658 0.000 0.807 246 R N 2.715 122.950 120.500 -0.443 0.000 2.066 246 R HA -0.094 4.244 4.340 -0.002 0.000 0.232 246 R C 0.109 176.004 176.300 -0.674 0.000 1.131 246 R CA 1.419 57.204 56.100 -0.525 0.000 0.955 246 R CB -0.132 29.891 30.300 -0.462 0.000 0.851 246 R HN 0.461 nan 8.270 nan 0.000 0.432 247 Y N 0.394 120.548 120.300 -0.244 0.000 2.341 247 Y HA 0.363 4.911 4.550 -0.003 0.000 0.338 247 Y C -0.721 175.041 175.900 -0.231 0.000 0.965 247 Y CA -0.811 57.158 58.100 -0.218 0.000 1.108 247 Y CB 2.146 40.568 38.460 -0.063 0.000 1.180 247 Y HN 0.014 nan 8.280 nan 0.000 0.458 248 Q N 4.689 124.427 119.800 -0.103 0.000 2.339 248 Q HA 0.593 4.931 4.340 -0.002 0.000 0.268 248 Q C -1.294 174.532 176.000 -0.290 0.000 1.027 248 Q CA -0.403 55.288 55.803 -0.185 0.000 0.759 248 Q CB 2.222 30.878 28.738 -0.137 0.000 1.244 248 Q HN 0.643 nan 8.270 nan 0.000 0.464 249 I N 3.002 123.410 120.570 -0.269 0.000 2.447 249 I HA 0.360 4.528 4.170 -0.002 0.000 0.287 249 I C -0.736 175.250 176.117 -0.218 0.000 1.023 249 I CA -0.835 60.395 61.300 -0.116 0.000 1.083 249 I CB 1.284 39.419 38.000 0.225 0.000 1.245 249 I HN 0.478 nan 8.210 nan 0.000 0.434 250 H N 4.494 123.658 119.070 0.158 0.000 2.529 250 H HA 0.680 5.234 4.556 -0.003 0.000 0.348 250 H C 0.039 175.419 175.328 0.087 0.000 1.079 250 H CA -0.672 55.440 56.048 0.108 0.000 1.198 250 H CB 2.153 31.963 29.762 0.080 0.000 1.521 250 H HN 0.790 nan 8.280 nan 0.000 0.514 251 G N 0.713 109.627 108.800 0.190 0.000 3.211 251 G HA2 0.250 4.209 3.960 -0.002 0.000 0.262 251 G HA3 0.250 4.209 3.960 -0.002 0.000 0.262 251 G C 0.798 175.748 174.900 0.084 0.000 1.352 251 G CA -0.745 44.421 45.100 0.109 0.000 1.004 251 G HN 0.518 nan 8.290 nan 0.000 0.559 252 K N -1.381 119.049 120.400 0.051 0.000 2.209 252 K HA 0.006 4.325 4.320 -0.002 0.000 0.204 252 K C 0.396 177.016 176.600 0.035 0.000 1.048 252 K CA 2.095 58.403 56.287 0.036 0.000 0.940 252 K CB 0.177 32.690 32.500 0.022 0.000 0.729 252 K HN 0.238 nan 8.250 nan 0.000 0.451 253 D N -0.323 120.102 120.400 0.042 0.000 2.449 253 D HA 0.064 4.703 4.640 -0.002 0.000 0.255 253 D C -0.394 175.938 176.300 0.053 0.000 1.121 253 D CA 0.362 54.385 54.000 0.038 0.000 0.830 253 D CB 1.199 42.015 40.800 0.027 0.000 1.280 253 D HN 0.318 nan 8.370 nan 0.000 0.522 254 S N -0.882 114.864 115.700 0.076 0.000 2.595 254 S HA 0.789 5.257 4.470 -0.002 0.000 0.281 254 S C -0.601 174.097 174.600 0.163 0.000 1.117 254 S CA -0.581 57.680 58.200 0.102 0.000 0.873 254 S CB 2.775 66.025 63.200 0.083 0.000 1.108 254 S HN -0.182 nan 8.310 nan 0.000 0.477 255 S N 0.835 116.653 115.700 0.197 0.000 2.526 255 S HA 0.734 5.202 4.470 -0.002 0.000 0.293 255 S C -1.723 173.036 174.600 0.265 0.000 1.092 255 S CA -0.563 57.802 58.200 0.275 0.000 0.980 255 S CB 1.084 64.504 63.200 0.367 0.000 1.048 255 S HN 0.655 nan 8.310 nan 0.000 0.483 256 F N 3.897 123.873 119.950 0.044 0.000 2.449 256 F HA 0.648 5.173 4.527 -0.003 0.000 0.342 256 F C -1.379 174.433 175.800 0.021 0.000 1.127 256 F CA -1.041 56.975 58.000 0.026 0.000 0.975 256 F CB 0.642 39.641 39.000 -0.002 0.000 1.146 256 F HN 0.305 nan 8.300 nan 0.000 0.444 257 I N 6.018 126.289 120.570 -0.498 0.000 2.436 257 I HA 0.429 4.598 4.170 -0.002 0.000 0.289 257 I C -0.770 175.056 176.117 -0.485 0.000 1.010 257 I CA -0.831 60.259 61.300 -0.350 0.000 1.098 257 I CB 1.582 39.516 38.000 -0.111 0.000 1.266 257 I HN 0.585 nan 8.210 nan 0.000 0.434 258 K N 5.417 125.627 120.400 -0.316 0.000 2.501 258 K HA 0.537 4.856 4.320 -0.002 0.000 0.252 258 K C -1.769 174.825 176.600 -0.010 0.000 0.934 258 K CA -0.554 55.664 56.287 -0.115 0.000 0.797 258 K CB 2.261 34.717 32.500 -0.073 0.000 1.270 258 K HN 0.348 nan 8.250 nan 0.000 0.431 259 Y N 1.073 121.426 120.300 0.087 0.000 2.488 259 Y HA 0.573 5.123 4.550 -0.001 0.000 0.325 259 Y C 0.945 177.001 175.900 0.259 0.000 1.204 259 Y CA 0.806 59.010 58.100 0.174 0.000 1.229 259 Y CB 2.112 40.714 38.460 0.238 0.000 1.274 259 Y HN 0.912 nan 8.280 nan 0.000 0.493 260 G N 1.198 110.169 108.800 0.285 0.000 2.655 260 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.680 260 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.680 260 G C -1.756 173.093 174.900 -0.086 0.000 1.302 260 G CA -0.585 44.507 45.100 -0.013 0.000 0.872 260 G HN 0.723 nan 8.290 nan 0.000 0.540 261 I N -0.100 120.362 120.570 -0.180 0.000 2.969 261 I HA 0.381 4.550 4.170 -0.002 0.000 0.307 261 I C -0.600 175.432 176.117 -0.142 0.000 1.149 261 I CA -0.903 60.303 61.300 -0.156 0.000 1.008 261 I CB 1.979 39.874 38.000 -0.174 0.000 1.232 261 I HN 0.810 nan 8.210 nan 0.000 0.435 262 D N 3.077 123.407 120.400 -0.116 0.000 2.389 262 D HA 0.101 4.740 4.640 -0.002 0.000 0.247 262 D C 0.501 176.702 176.300 -0.166 0.000 1.128 262 D CA 0.104 54.025 54.000 -0.132 0.000 0.884 262 D CB 1.857 42.584 40.800 -0.121 0.000 1.194 262 D HN 0.748 nan 8.370 nan 0.000 0.441 263 G N 2.681 111.352 108.800 -0.216 0.000 3.284 263 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.236 263 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.236 263 G C 1.151 175.874 174.900 -0.295 0.000 1.158 263 G CA -0.052 44.913 45.100 -0.225 0.000 0.774 263 G HN 0.539 nan 8.290 nan 0.000 0.545 264 Q N 0.065 119.654 119.800 -0.351 0.000 2.123 264 Q HA -0.047 4.291 4.340 -0.002 0.000 0.199 264 Q C 2.102 178.094 176.000 -0.013 0.000 0.966 264 Q CA 0.944 56.515 55.803 -0.387 0.000 0.845 264 Q CB 0.050 28.444 28.738 -0.573 0.000 0.907 264 Q HN 0.539 nan 8.270 nan 0.000 0.439 265 E N 0.753 120.979 120.200 0.043 0.000 2.072 265 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 265 E C 1.450 178.166 176.600 0.193 0.000 0.985 265 E CA 1.034 57.508 56.400 0.124 0.000 0.801 265 E CB 0.062 29.749 29.700 -0.021 0.000 0.750 265 E HN 0.346 nan 8.360 nan 0.000 0.452 266 D N 0.585 121.031 120.400 0.075 0.000 2.144 266 D HA -0.098 4.540 4.640 -0.002 0.000 0.200 266 D C 1.876 178.216 176.300 0.067 0.000 0.978 266 D CA 1.110 55.152 54.000 0.069 0.000 0.833 266 D CB -0.262 40.542 40.800 0.007 0.000 0.961 266 D HN 0.120 nan 8.370 nan 0.000 0.470 267 A N 0.897 123.718 122.820 0.002 0.000 1.883 267 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 267 A C 2.389 180.106 177.584 0.222 0.000 1.186 267 A CA 1.126 53.180 52.037 0.028 0.000 0.624 267 A CB -0.896 17.950 19.000 -0.258 0.000 0.822 267 A HN 0.218 nan 8.150 nan 0.000 0.444 268 L N -1.284 120.136 121.223 0.329 0.000 2.046 268 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 268 L C 2.833 179.849 176.870 0.245 0.000 1.077 268 L CA 1.602 56.660 54.840 0.363 0.000 0.747 268 L CB -0.482 41.865 42.059 0.481 0.000 0.896 268 L HN 0.334 nan 8.230 nan 0.000 0.432 269 R N -0.012 120.627 120.500 0.232 0.000 2.127 269 R HA -0.119 4.219 4.340 -0.002 0.000 0.238 269 R C 2.116 178.475 176.300 0.098 0.000 1.134 269 R CA 1.287 57.472 56.100 0.143 0.000 0.975 269 R CB -0.393 29.993 30.300 0.143 0.000 0.865 269 R HN 0.344 nan 8.270 nan 0.000 0.447 270 A N -0.055 122.829 122.820 0.106 0.000 2.238 270 A HA 0.224 4.543 4.320 -0.002 0.000 0.208 270 A C 1.178 178.812 177.584 0.084 0.000 1.177 270 A CA 0.655 52.741 52.037 0.080 0.000 0.804 270 A CB -0.071 18.970 19.000 0.069 0.000 0.823 270 A HN 0.433 nan 8.150 nan 0.000 0.482 271 G N -0.704 108.158 108.800 0.103 0.000 2.171 271 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.238 271 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.238 271 G C 0.083 175.048 174.900 0.109 0.000 1.039 271 G CA 0.238 45.390 45.100 0.087 0.000 0.759 271 G HN 0.617 nan 8.290 nan 0.000 0.501 272 R N -0.334 120.272 120.500 0.177 0.000 2.604 272 R HA 0.695 5.034 4.340 -0.002 0.000 0.287 272 R C 0.043 176.500 176.300 0.261 0.000 0.970 272 R CA -0.586 55.655 56.100 0.234 0.000 0.946 272 R CB 1.173 31.660 30.300 0.312 0.000 1.127 272 R HN 0.208 nan 8.270 nan 0.000 0.473 273 K N 2.089 122.558 120.400 0.114 0.000 2.375 273 K HA 0.377 4.696 4.320 -0.002 0.000 0.249 273 K C -2.637 173.676 176.600 -0.478 0.000 0.942 273 K CA -2.140 54.036 56.287 -0.186 0.000 0.806 273 K CB 2.166 34.599 32.500 -0.112 0.000 1.227 273 K HN 0.264 nan 8.250 nan 0.000 0.430 274 P HA -0.004 nan 4.420 nan 0.000 0.261 274 P C -0.621 176.478 177.300 -0.336 0.000 1.203 274 P CA 0.542 63.031 63.100 -1.019 0.000 0.767 274 P CB 0.432 31.410 31.700 -1.202 0.000 0.785 275 E N 1.352 121.490 120.200 -0.103 0.000 2.679 275 E HA 0.057 4.406 4.350 -0.002 0.000 0.221 275 E C -0.402 176.214 176.600 0.026 0.000 0.928 275 E CA 0.006 56.390 56.400 -0.028 0.000 1.296 275 E CB 0.700 30.402 29.700 0.003 0.000 1.235 275 E HN 0.629 nan 8.360 nan 0.000 0.622 276 D N -2.303 118.141 120.400 0.073 0.000 2.792 276 D HA 0.055 4.694 4.640 -0.002 0.000 0.335 276 D C 0.079 176.458 176.300 0.131 0.000 1.353 276 D CA -0.549 53.503 54.000 0.087 0.000 0.839 276 D CB 0.122 40.973 40.800 0.085 0.000 1.396 276 D HN -0.334 nan 8.370 nan 0.000 0.479 277 D N -0.714 119.750 120.400 0.107 0.000 2.218 277 D HA -0.111 4.528 4.640 -0.002 0.000 0.204 277 D C 1.672 178.050 176.300 0.131 0.000 0.976 277 D CA 1.774 55.840 54.000 0.109 0.000 0.853 277 D CB -0.147 40.698 40.800 0.075 0.000 0.939 277 D HN 0.394 nan 8.370 nan 0.000 0.481 278 S N -0.615 115.164 115.700 0.132 0.000 2.607 278 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 278 S C 0.700 175.374 174.600 0.123 0.000 0.969 278 S CA -0.538 57.727 58.200 0.108 0.000 0.927 278 S CB -0.505 62.745 63.200 0.082 0.000 0.772 278 S HN 0.280 nan 8.310 nan 0.000 0.533 279 W N 2.269 123.579 121.300 0.016 0.000 2.308 279 W HA 0.358 5.017 4.660 -0.002 0.000 0.324 279 W C 0.928 177.440 176.519 -0.011 0.000 1.387 279 W CA 1.057 58.404 57.345 0.005 0.000 1.250 279 W CB -0.072 29.394 29.460 0.010 0.000 1.257 279 W HN 0.560 nan 8.180 nan 0.000 0.554 280 G N 3.781 112.113 108.800 -0.780 0.000 2.143 280 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.248 280 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.248 280 G C 0.202 174.960 174.900 -0.236 0.000 0.991 280 G CA 0.089 44.846 45.100 -0.572 0.000 0.689 280 G HN 1.120 nan 8.290 nan 0.000 0.522 281 A N -0.348 122.376 122.820 -0.159 0.000 2.498 281 A HA 0.504 4.823 4.320 -0.002 0.000 0.239 281 A C 0.551 178.119 177.584 -0.026 0.000 1.068 281 A CA 0.636 52.651 52.037 -0.036 0.000 0.766 281 A CB 0.423 19.425 19.000 0.004 0.000 1.003 281 A HN 0.388 nan 8.150 nan 0.000 0.497 282 D N 0.604 121.061 120.400 0.095 0.000 2.340 282 D HA 0.418 5.056 4.640 -0.002 0.000 0.251 282 D C -0.468 175.910 176.300 0.129 0.000 1.080 282 D CA -0.199 53.887 54.000 0.143 0.000 0.971 282 D CB 1.443 42.421 40.800 0.297 0.000 1.137 282 D HN 0.174 nan 8.370 nan 0.000 0.475 283 V N 4.452 124.398 119.914 0.052 0.000 2.432 283 V HA 0.135 4.254 4.120 -0.002 0.000 0.271 283 V C -1.309 174.623 176.094 -0.269 0.000 1.046 283 V CA -1.164 61.124 62.300 -0.021 0.000 0.945 283 V CB 1.365 33.249 31.823 0.100 0.000 0.992 283 V HN 0.560 nan 8.190 nan 0.000 0.471 284 P HA -0.177 nan 4.420 nan 0.000 0.216 284 P C 1.255 178.179 177.300 -0.628 0.000 1.154 284 P CA 1.083 63.472 63.100 -1.183 0.000 0.865 284 P CB 0.300 31.639 31.700 -0.602 0.000 0.789 285 E N -2.142 117.854 120.200 -0.341 0.000 2.331 285 E HA -0.125 4.224 4.350 -0.002 0.000 0.199 285 E C 1.015 177.310 176.600 -0.508 0.000 1.008 285 E CA 1.007 57.169 56.400 -0.396 0.000 0.843 285 E CB -0.806 28.616 29.700 -0.463 0.000 0.761 285 E HN 0.402 nan 8.360 nan 0.000 0.507 286 F N -1.467 118.395 119.950 -0.146 0.000 2.682 286 F HA 0.167 4.693 4.527 -0.002 0.000 0.308 286 F C -0.042 175.836 175.800 0.131 0.000 1.093 286 F CA -0.596 57.404 58.000 -0.001 0.000 1.244 286 F CB 0.323 39.333 39.000 0.016 0.000 1.052 286 F HN -0.148 nan 8.300 nan 0.000 0.573 287 Y N 1.380 121.761 120.300 0.134 0.000 2.597 287 Y HA 0.295 4.844 4.550 -0.002 0.000 0.336 287 Y C 1.238 177.184 175.900 0.078 0.000 1.216 287 Y CA -0.705 57.465 58.100 0.116 0.000 1.463 287 Y CB -0.264 38.244 38.460 0.081 0.000 1.303 287 Y HN 0.039 nan 8.280 nan 0.000 0.576 288 G N 2.840 111.788 108.800 0.247 0.000 2.594 288 G HA2 0.259 4.217 3.960 -0.002 0.000 0.243 288 G HA3 0.259 4.217 3.960 -0.002 0.000 0.243 288 G C -0.647 174.232 174.900 -0.034 0.000 1.229 288 G CA -0.744 44.289 45.100 -0.112 0.000 0.843 288 G HN 0.534 nan 8.290 nan 0.000 0.578 289 K N 0.366 120.636 120.400 -0.215 0.000 2.307 289 K HA 0.317 4.635 4.320 -0.002 0.000 0.263 289 K C -1.144 175.477 176.600 0.036 0.000 0.973 289 K CA -0.707 55.565 56.287 -0.026 0.000 0.846 289 K CB 2.016 34.505 32.500 -0.018 0.000 1.100 289 K HN 0.253 nan 8.250 nan 0.000 0.438 290 L N 2.770 124.111 121.223 0.198 0.000 2.272 290 L HA 0.332 4.670 4.340 -0.002 0.000 0.289 290 L C -0.758 176.197 176.870 0.142 0.000 1.032 290 L CA 0.298 55.294 54.840 0.261 0.000 0.810 290 L CB 1.572 43.786 42.059 0.259 0.000 1.205 290 L HN 0.469 nan 8.230 nan 0.000 0.422 291 T N 3.437 118.071 114.554 0.133 0.000 2.794 291 T HA 0.608 4.956 4.350 -0.002 0.000 0.280 291 T C -0.435 174.316 174.700 0.085 0.000 0.987 291 T CA -0.362 61.794 62.100 0.093 0.000 0.993 291 T CB 1.116 70.036 68.868 0.086 0.000 0.939 291 T HN 0.665 nan 8.240 nan 0.000 0.449 292 T N 3.655 118.246 114.554 0.061 0.000 2.848 292 T HA 0.559 4.907 4.350 -0.002 0.000 0.285 292 T C -0.352 174.369 174.700 0.036 0.000 0.995 292 T CA -0.534 61.595 62.100 0.048 0.000 0.970 292 T CB 0.736 69.627 68.868 0.038 0.000 0.976 292 T HN 0.438 nan 8.240 nan 0.000 0.441 293 I N 2.771 123.360 120.570 0.032 0.000 2.382 293 I HA 0.583 4.751 4.170 -0.002 0.000 0.285 293 I C 0.581 176.709 176.117 0.018 0.000 1.007 293 I CA -0.903 60.411 61.300 0.023 0.000 1.142 293 I CB 1.109 39.121 38.000 0.021 0.000 1.289 293 I HN 0.628 nan 8.210 nan 0.000 0.453 294 R N 4.690 125.198 120.500 0.014 0.000 2.275 294 R HA 0.730 5.068 4.340 -0.002 0.000 0.326 294 R C 0.676 176.981 176.300 0.008 0.000 0.973 294 R CA -0.055 56.051 56.100 0.010 0.000 0.854 294 R CB 0.553 30.858 30.300 0.008 0.000 1.156 294 R HN 1.036 nan 8.270 nan 0.000 0.487 295 G N 1.336 110.140 108.800 0.007 0.000 2.602 295 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.310 295 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.310 295 G C 1.462 176.365 174.900 0.006 0.000 1.183 295 G CA 1.873 46.976 45.100 0.006 0.000 0.979 295 G HN 2.098 nan 8.290 nan 0.000 0.545 296 S N 0.122 115.825 115.700 0.005 0.000 2.540 296 S HA 0.405 4.873 4.470 -0.002 0.000 0.218 296 S C 0.283 174.887 174.600 0.006 0.000 0.977 296 S CA 1.077 59.280 58.200 0.005 0.000 0.918 296 S CB 0.498 63.700 63.200 0.004 0.000 0.806 296 S HN 0.617 nan 8.310 nan 0.000 0.496 297 D N 2.234 122.638 120.400 0.007 0.000 2.277 297 D HA 0.360 4.998 4.640 -0.002 0.000 0.249 297 D C -0.575 175.732 176.300 0.012 0.000 1.134 297 D CA -0.077 53.928 54.000 0.009 0.000 0.863 297 D CB 0.890 41.695 40.800 0.008 0.000 1.143 297 D HN 0.253 nan 8.370 nan 0.000 0.458 298 K N 3.104 123.511 120.400 0.013 0.000 2.235 298 K HA 0.330 4.648 4.320 -0.002 0.000 0.266 298 K C -0.962 175.649 176.600 0.019 0.000 0.980 298 K CA -0.887 55.410 56.287 0.017 0.000 0.849 298 K CB 0.797 33.306 32.500 0.016 0.000 1.098 298 K HN 0.325 nan 8.250 nan 0.000 0.445 299 K N 2.733 123.148 120.400 0.024 0.000 2.422 299 K HA 0.391 4.710 4.320 -0.002 0.000 0.251 299 K C -1.527 175.094 176.600 0.035 0.000 0.933 299 K CA -0.547 55.755 56.287 0.025 0.000 0.798 299 K CB 2.013 34.526 32.500 0.022 0.000 1.238 299 K HN 0.586 nan 8.250 nan 0.000 0.428 300 T N 1.773 116.347 114.554 0.034 0.000 2.829 300 T HA 0.354 4.702 4.350 -0.002 0.000 0.280 300 T C -1.107 173.620 174.700 0.044 0.000 0.999 300 T CA -0.732 61.394 62.100 0.043 0.000 0.983 300 T CB 1.545 70.435 68.868 0.036 0.000 0.968 300 T HN 0.679 nan 8.240 nan 0.000 0.446 301 E N 1.380 121.615 120.200 0.059 0.000 2.292 301 E HA 0.435 4.784 4.350 -0.002 0.000 0.272 301 E C -1.152 175.497 176.600 0.083 0.000 0.881 301 E CA -0.656 55.780 56.400 0.060 0.000 0.754 301 E CB 1.489 31.222 29.700 0.055 0.000 1.201 301 E HN 0.531 nan 8.360 nan 0.000 0.425 302 T N 4.586 119.190 114.554 0.084 0.000 2.771 302 T HA 0.342 4.691 4.350 -0.002 0.000 0.291 302 T C -0.082 174.682 174.700 0.105 0.000 0.954 302 T CA -0.474 61.698 62.100 0.120 0.000 1.045 302 T CB 0.238 69.193 68.868 0.144 0.000 0.917 302 T HN 0.292 nan 8.240 nan 0.000 0.484 303 I N 5.625 126.265 120.570 0.116 0.000 2.312 303 I HA 0.315 4.484 4.170 -0.002 0.000 0.290 303 I C -2.284 173.688 176.117 -0.242 0.000 1.008 303 I CA -3.501 57.802 61.300 0.006 0.000 1.226 303 I CB 0.695 38.752 38.000 0.095 0.000 1.371 303 I HN 0.265 nan 8.210 nan 0.000 0.468 304 P HA 0.075 nan 4.420 nan 0.000 0.265 304 P C -0.153 176.758 177.300 -0.648 0.000 1.193 304 P CA 0.206 62.643 63.100 -1.106 0.000 0.765 304 P CB 0.479 31.833 31.700 -0.576 0.000 0.823 305 S N 1.423 116.749 115.700 -0.623 0.000 2.564 305 S HA 0.133 4.601 4.470 -0.002 0.000 0.278 305 S C 0.375 174.898 174.600 -0.127 0.000 1.333 305 S CA -0.658 57.438 58.200 -0.172 0.000 1.048 305 S CB 0.222 63.444 63.200 0.037 0.000 0.900 305 S HN 0.173 nan 8.310 nan 0.000 0.505 306 V N 3.838 123.699 119.914 -0.090 0.000 2.763 306 V HA -0.002 4.116 4.120 -0.002 0.000 0.306 306 V C 0.602 176.689 176.094 -0.012 0.000 1.059 306 V CA -0.401 61.868 62.300 -0.051 0.000 1.138 306 V CB -0.062 31.730 31.823 -0.052 0.000 0.940 306 V HN 0.725 nan 8.190 nan 0.000 0.489 307 N N 2.859 121.567 118.700 0.012 0.000 2.458 307 N HA 0.231 4.970 4.740 -0.002 0.000 0.258 307 N C 0.516 176.049 175.510 0.039 0.000 1.219 307 N CA 0.671 53.735 53.050 0.024 0.000 0.902 307 N CB 0.558 39.078 38.487 0.056 0.000 1.076 307 N HN 0.927 nan 8.380 nan 0.000 0.455 308 G N 0.014 108.803 108.800 -0.020 0.000 2.554 308 G HA2 0.271 4.230 3.960 -0.002 0.000 0.238 308 G HA3 0.271 4.230 3.960 -0.002 0.000 0.238 308 G C -0.066 174.891 174.900 0.094 0.000 1.259 308 G CA -0.208 44.873 45.100 -0.030 0.000 0.843 308 G HN 0.441 nan 8.290 nan 0.000 0.582 309 S N 0.677 116.482 115.700 0.174 0.000 2.680 309 S HA 0.214 4.683 4.470 -0.002 0.000 0.153 309 S C 0.486 175.264 174.600 0.296 0.000 1.224 309 S CA -0.601 57.761 58.200 0.270 0.000 1.197 309 S CB -0.403 62.956 63.200 0.264 0.000 1.634 309 S HN 0.494 nan 8.310 nan 0.000 0.422 310 Y N 1.382 121.833 120.300 0.250 0.000 2.207 310 Y HA -0.076 4.473 4.550 -0.002 0.000 0.287 310 Y C 2.052 177.978 175.900 0.043 0.000 1.156 310 Y CA 0.868 59.044 58.100 0.127 0.000 1.182 310 Y CB -0.636 37.943 38.460 0.198 0.000 0.979 310 Y HN 0.487 nan 8.280 nan 0.000 0.521 311 L N -0.692 120.668 121.223 0.229 0.000 2.064 311 L HA -0.354 3.984 4.340 -0.002 0.000 0.216 311 L C 2.211 179.100 176.870 0.031 0.000 1.077 311 L CA 2.068 56.986 54.840 0.131 0.000 0.766 311 L CB -1.140 40.944 42.059 0.041 0.000 0.890 311 L HN 0.217 nan 8.230 nan 0.000 0.435 312 T N -1.514 112.966 114.554 -0.123 0.000 2.803 312 T HA -0.275 4.073 4.350 -0.002 0.000 0.269 312 T C 1.574 175.990 174.700 -0.474 0.000 1.052 312 T CA 1.514 63.441 62.100 -0.289 0.000 1.136 312 T CB -0.396 68.237 68.868 -0.392 0.000 0.864 312 T HN 0.373 nan 8.240 nan 0.000 0.467 313 Y N 0.682 120.499 120.300 -0.805 0.000 2.097 313 Y HA -0.228 4.321 4.550 -0.003 0.000 0.282 313 Y C 1.983 177.662 175.900 -0.368 0.000 1.152 313 Y CA 1.275 58.898 58.100 -0.794 0.000 1.136 313 Y CB -0.423 37.574 38.460 -0.771 0.000 0.975 313 Y HN 0.197 nan 8.280 nan 0.000 0.498 314 Y N -0.056 120.231 120.300 -0.020 0.000 2.457 314 Y HA -0.011 4.537 4.550 -0.003 0.000 0.292 314 Y C 2.505 178.458 175.900 0.089 0.000 1.125 314 Y CA 0.940 59.058 58.100 0.030 0.000 1.254 314 Y CB -0.354 38.143 38.460 0.062 0.000 1.012 314 Y HN 0.043 nan 8.280 nan 0.000 0.555 315 R N 0.003 120.578 120.500 0.125 0.000 2.081 315 R HA -0.129 4.209 4.340 -0.002 0.000 0.235 315 R C 2.166 178.457 176.300 -0.016 0.000 1.131 315 R CA 1.239 57.375 56.100 0.060 0.000 0.960 315 R CB -0.018 30.289 30.300 0.011 0.000 0.856 315 R HN 0.129 nan 8.270 nan 0.000 0.436 316 K N 0.346 120.679 120.400 -0.112 0.000 2.103 316 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 316 K C 2.046 178.558 176.600 -0.146 0.000 1.052 316 K CA 0.804 57.011 56.287 -0.134 0.000 0.945 316 K CB -0.053 32.336 32.500 -0.184 0.000 0.722 316 K HN 0.169 nan 8.250 nan 0.000 0.443 317 I N 1.342 121.791 120.570 -0.201 0.000 2.163 317 I HA -0.243 3.926 4.170 -0.002 0.000 0.243 317 I C 2.464 178.577 176.117 -0.006 0.000 1.085 317 I CA 1.251 62.475 61.300 -0.127 0.000 1.347 317 I CB -1.233 36.723 38.000 -0.073 0.000 1.044 317 I HN 0.041 nan 8.210 nan 0.000 0.408 318 A N 0.225 123.080 122.820 0.059 0.000 1.933 318 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 318 A C 2.246 179.780 177.584 -0.083 0.000 1.175 318 A CA 1.478 53.477 52.037 -0.064 0.000 0.628 318 A CB -0.558 18.310 19.000 -0.220 0.000 0.814 318 A HN 0.476 nan 8.150 nan 0.000 0.444 319 E N -0.123 120.038 120.200 -0.066 0.000 2.106 319 E HA -0.093 4.255 4.350 -0.002 0.000 0.192 319 E C 2.238 178.800 176.600 -0.063 0.000 0.984 319 E CA 1.144 57.508 56.400 -0.060 0.000 0.806 319 E CB -0.078 29.595 29.700 -0.045 0.000 0.750 319 E HN 0.624 nan 8.360 nan 0.000 0.458 320 S N 0.865 116.519 115.700 -0.077 0.000 2.383 320 S HA -0.109 4.360 4.470 -0.002 0.000 0.227 320 S C 2.010 176.538 174.600 -0.120 0.000 1.026 320 S CA 0.732 58.878 58.200 -0.090 0.000 0.981 320 S CB -0.100 63.036 63.200 -0.106 0.000 0.818 320 S HN 0.207 nan 8.310 nan 0.000 0.472 321 I N 0.986 121.474 120.570 -0.136 0.000 2.233 321 I HA -0.141 4.028 4.170 -0.002 0.000 0.243 321 I C 2.638 178.711 176.117 -0.074 0.000 1.093 321 I CA 1.232 62.438 61.300 -0.157 0.000 1.380 321 I CB -0.139 37.794 38.000 -0.111 0.000 1.067 321 I HN 0.155 nan 8.210 nan 0.000 0.413 322 R N -0.008 120.453 120.500 -0.065 0.000 2.140 322 R HA 0.024 4.362 4.340 -0.002 0.000 0.213 322 R C 1.256 177.535 176.300 -0.036 0.000 1.059 322 R CA 0.684 56.756 56.100 -0.046 0.000 1.000 322 R CB 0.214 30.479 30.300 -0.060 0.000 0.910 322 R HN 0.177 nan 8.270 nan 0.000 0.455 323 E N -0.825 119.351 120.200 -0.040 0.000 2.630 323 E HA 0.163 4.511 4.350 -0.002 0.000 0.218 323 E C 0.522 177.107 176.600 -0.025 0.000 0.977 323 E CA 0.355 56.738 56.400 -0.029 0.000 1.038 323 E CB 1.561 31.245 29.700 -0.027 0.000 1.051 323 E HN 0.407 nan 8.360 nan 0.000 0.487 324 G N 1.831 110.611 108.800 -0.033 0.000 2.153 324 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.252 324 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.252 324 G C 0.601 175.486 174.900 -0.025 0.000 0.994 324 G CA 0.360 45.443 45.100 -0.028 0.000 0.698 324 G HN 0.490 nan 8.290 nan 0.000 0.521 325 A N -0.044 122.759 122.820 -0.029 0.000 2.425 325 A HA 0.799 5.118 4.320 -0.002 0.000 0.242 325 A C 1.216 178.790 177.584 -0.017 0.000 1.077 325 A CA 0.826 52.852 52.037 -0.019 0.000 0.781 325 A CB 0.301 19.289 19.000 -0.020 0.000 1.020 325 A HN 2.158 nan 8.150 nan 0.000 0.494 326 A N 1.430 124.250 122.820 0.000 0.000 2.546 326 A HA 0.403 4.722 4.320 -0.002 0.000 0.243 326 A C 0.403 177.991 177.584 0.006 0.000 1.063 326 A CA -0.040 52.004 52.037 0.012 0.000 0.757 326 A CB -0.542 18.477 19.000 0.032 0.000 0.991 326 A HN 0.793 nan 8.150 nan 0.000 0.503 327 L N 4.479 125.703 121.223 0.003 0.000 2.483 327 L HA 0.111 4.449 4.340 -0.002 0.000 0.276 327 L C -0.702 176.189 176.870 0.034 0.000 1.213 327 L CA -1.170 53.661 54.840 -0.014 0.000 0.843 327 L CB 0.429 42.489 42.059 0.000 0.000 1.107 327 L HN 0.646 nan 8.230 nan 0.000 0.487 328 P HA -0.047 nan 4.420 nan 0.000 0.219 328 P C 0.040 177.525 177.300 0.307 0.000 1.150 328 P CA 0.891 64.091 63.100 0.165 0.000 0.814 328 P CB 0.444 32.146 31.700 0.004 0.000 0.787 329 V N 0.799 120.879 119.914 0.276 0.000 2.569 329 V HA 0.228 4.346 4.120 -0.002 0.000 0.301 329 V C 0.386 176.599 176.094 0.199 0.000 1.044 329 V CA -0.638 61.832 62.300 0.284 0.000 0.874 329 V CB 1.689 33.754 31.823 0.403 0.000 1.002 329 V HN 0.123 nan 8.190 nan 0.000 0.424 330 T N 1.911 116.558 114.554 0.155 0.000 2.874 330 T HA 0.609 4.957 4.350 -0.002 0.000 0.281 330 T C 1.397 176.171 174.700 0.124 0.000 0.994 330 T CA 0.179 62.350 62.100 0.118 0.000 1.015 330 T CB 1.834 70.757 68.868 0.092 0.000 1.028 330 T HN 0.791 nan 8.240 nan 0.000 0.523 331 A N 0.406 123.286 122.820 0.099 0.000 1.902 331 A HA -0.063 4.255 4.320 -0.002 0.000 0.217 331 A C 2.252 179.893 177.584 0.095 0.000 1.181 331 A CA 1.981 54.075 52.037 0.095 0.000 0.623 331 A CB -1.239 17.805 19.000 0.074 0.000 0.818 331 A HN 1.016 nan 8.150 nan 0.000 0.443 332 E N 0.405 120.654 120.200 0.082 0.000 2.085 332 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 332 E C 1.790 178.438 176.600 0.081 0.000 0.994 332 E CA 2.001 58.446 56.400 0.074 0.000 0.801 332 E CB -0.313 29.424 29.700 0.062 0.000 0.743 332 E HN 0.726 nan 8.360 nan 0.000 0.453 333 E N -0.767 119.489 120.200 0.093 0.000 2.106 333 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 333 E C 2.055 178.715 176.600 0.100 0.000 0.984 333 E CA 0.919 57.371 56.400 0.086 0.000 0.806 333 E CB -0.345 29.413 29.700 0.097 0.000 0.750 333 E HN 0.454 nan 8.360 nan 0.000 0.458 334 G N 1.319 110.218 108.800 0.166 0.000 2.421 334 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 334 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 334 G C 1.599 176.595 174.900 0.161 0.000 1.171 334 G CA 0.622 45.862 45.100 0.233 0.000 0.775 334 G HN 0.121 nan 8.290 nan 0.000 0.543 335 I N 1.136 121.777 120.570 0.118 0.000 2.151 335 I HA -0.232 3.936 4.170 -0.002 0.000 0.243 335 I C 2.529 178.690 176.117 0.073 0.000 1.080 335 I CA 1.053 62.410 61.300 0.095 0.000 1.339 335 I CB -0.317 37.732 38.000 0.080 0.000 1.039 335 I HN 0.092 nan 8.210 nan 0.000 0.409 336 N N 0.666 119.403 118.700 0.060 0.000 2.166 336 N HA -0.129 4.609 4.740 -0.002 0.000 0.186 336 N C 1.937 177.459 175.510 0.019 0.000 1.019 336 N CA 1.150 54.222 53.050 0.037 0.000 0.856 336 N CB -0.478 38.030 38.487 0.036 0.000 0.993 336 N HN 0.189 nan 8.380 nan 0.000 0.426 337 V N 1.909 121.833 119.914 0.018 0.000 2.332 337 V HA -0.195 3.923 4.120 -0.002 0.000 0.248 337 V C 2.209 178.297 176.094 -0.009 0.000 1.055 337 V CA 1.116 63.408 62.300 -0.014 0.000 1.038 337 V CB -0.360 31.453 31.823 -0.017 0.000 0.651 337 V HN 0.223 nan 8.190 nan 0.000 0.450 338 I N -0.311 120.283 120.570 0.040 0.000 2.353 338 I HA -0.128 4.041 4.170 -0.002 0.000 0.248 338 I C 2.594 178.717 176.117 0.009 0.000 1.119 338 I CA 1.321 62.647 61.300 0.043 0.000 1.417 338 I CB -1.369 36.699 38.000 0.113 0.000 1.078 338 I HN 0.316 nan 8.210 nan 0.000 0.421 339 R N 0.626 121.135 120.500 0.015 0.000 2.096 339 R HA -0.170 4.168 4.340 -0.002 0.000 0.240 339 R C 2.257 178.542 176.300 -0.025 0.000 1.139 339 R CA 1.354 57.455 56.100 0.002 0.000 0.952 339 R CB -0.241 30.065 30.300 0.010 0.000 0.854 339 R HN 0.267 nan 8.270 nan 0.000 0.436 340 I N 0.902 121.450 120.570 -0.037 0.000 2.179 340 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 340 I C 2.436 178.496 176.117 -0.096 0.000 1.088 340 I CA 1.484 62.750 61.300 -0.056 0.000 1.357 340 I CB -0.916 37.054 38.000 -0.050 0.000 1.051 340 I HN 0.171 nan 8.210 nan 0.000 0.409 341 I N 0.712 121.194 120.570 -0.147 0.000 2.179 341 I HA -0.281 3.887 4.170 -0.002 0.000 0.242 341 I C 2.541 178.544 176.117 -0.191 0.000 1.088 341 I CA 1.396 62.541 61.300 -0.259 0.000 1.357 341 I CB -0.378 37.350 38.000 -0.452 0.000 1.051 341 I HN 0.262 nan 8.210 nan 0.000 0.409 342 E N 0.778 120.913 120.200 -0.108 0.000 2.110 342 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 342 E C 2.331 178.910 176.600 -0.036 0.000 0.988 342 E CA 1.291 57.663 56.400 -0.046 0.000 0.804 342 E CB -0.169 29.530 29.700 -0.001 0.000 0.745 342 E HN 0.533 nan 8.360 nan 0.000 0.458 343 A N 1.445 124.242 122.820 -0.038 0.000 1.930 343 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 343 A C 2.352 179.922 177.584 -0.023 0.000 1.175 343 A CA 1.467 53.489 52.037 -0.025 0.000 0.627 343 A CB -0.422 18.562 19.000 -0.026 0.000 0.815 343 A HN 0.280 nan 8.150 nan 0.000 0.443 344 A N -0.015 122.780 122.820 -0.041 0.000 1.845 344 A HA -0.139 4.179 4.320 -0.002 0.000 0.215 344 A C 2.247 179.825 177.584 -0.009 0.000 1.195 344 A CA 1.873 53.895 52.037 -0.025 0.000 0.616 344 A CB -0.648 18.317 19.000 -0.059 0.000 0.832 344 A HN 0.516 nan 8.150 nan 0.000 0.443 345 M N -1.223 118.356 119.600 -0.035 0.000 2.144 345 M HA -0.194 4.285 4.480 -0.002 0.000 0.260 345 M C 2.102 178.409 176.300 0.012 0.000 1.067 345 M CA 2.083 57.379 55.300 -0.007 0.000 1.095 345 M CB -0.361 32.230 32.600 -0.015 0.000 1.365 345 M HN 0.496 nan 8.290 nan 0.000 0.406 346 E N -0.045 120.159 120.200 0.006 0.000 2.216 346 E HA -0.098 4.250 4.350 -0.002 0.000 0.192 346 E C 2.084 178.693 176.600 0.015 0.000 0.988 346 E CA 1.189 57.596 56.400 0.012 0.000 0.834 346 E CB 0.006 29.710 29.700 0.008 0.000 0.772 346 E HN 0.320 nan 8.360 nan 0.000 0.479 347 S N -0.898 114.812 115.700 0.016 0.000 2.355 347 S HA -0.165 4.304 4.470 -0.002 0.000 0.222 347 S C 2.126 176.746 174.600 0.034 0.000 1.031 347 S CA 1.686 59.900 58.200 0.023 0.000 0.993 347 S CB -0.650 62.565 63.200 0.027 0.000 0.859 347 S HN 0.320 nan 8.310 nan 0.000 0.453 348 S N 0.521 116.248 115.700 0.044 0.000 2.370 348 S HA -0.094 4.375 4.470 -0.002 0.000 0.226 348 S C 1.989 176.613 174.600 0.041 0.000 1.033 348 S CA 1.675 59.908 58.200 0.055 0.000 1.011 348 S CB -0.448 62.797 63.200 0.075 0.000 0.852 348 S HN 0.627 nan 8.310 nan 0.000 0.457 349 K N 0.073 120.493 120.400 0.033 0.000 2.167 349 K HA 0.048 4.367 4.320 -0.002 0.000 0.203 349 K C 1.637 178.249 176.600 0.020 0.000 1.052 349 K CA 1.178 57.481 56.287 0.027 0.000 0.956 349 K CB 0.011 32.526 32.500 0.025 0.000 0.735 349 K HN 0.440 nan 8.250 nan 0.000 0.451 350 E N -0.107 120.104 120.200 0.019 0.000 2.481 350 E HA 0.023 4.372 4.350 -0.002 0.000 0.198 350 E C -0.459 176.150 176.600 0.014 0.000 1.027 350 E CA -0.058 56.351 56.400 0.014 0.000 0.900 350 E CB 0.703 30.410 29.700 0.012 0.000 0.993 350 E HN 0.049 nan 8.360 nan 0.000 0.482 351 K N 0.627 121.039 120.400 0.019 0.000 3.117 351 K HA -0.203 4.115 4.320 -0.002 0.000 0.269 351 K C -0.289 176.320 176.600 0.016 0.000 1.098 351 K CA 0.986 57.284 56.287 0.018 0.000 0.785 351 K CB -1.919 30.589 32.500 0.012 0.000 1.242 351 K HN 0.451 nan 8.250 nan 0.000 0.491 352 R N -2.683 117.827 120.500 0.017 0.000 2.764 352 R HA 0.524 4.862 4.340 -0.002 0.000 0.270 352 R C -0.657 175.653 176.300 0.017 0.000 1.014 352 R CA -0.976 55.133 56.100 0.015 0.000 0.904 352 R CB 0.625 30.931 30.300 0.010 0.000 1.236 352 R HN -0.151 nan 8.270 nan 0.000 0.466 353 T N 1.804 116.366 114.554 0.014 0.000 2.930 353 T HA 0.253 4.602 4.350 -0.002 0.000 0.306 353 T C 0.163 174.865 174.700 0.004 0.000 1.045 353 T CA -0.001 62.105 62.100 0.011 0.000 1.134 353 T CB 0.253 69.126 68.868 0.008 0.000 0.961 353 T HN 0.264 nan 8.240 nan 0.000 0.545 354 I N 3.697 124.267 120.570 -0.000 0.000 2.420 354 I HA 0.268 4.437 4.170 -0.002 0.000 0.282 354 I C -0.079 176.029 176.117 -0.015 0.000 1.019 354 I CA -0.867 60.429 61.300 -0.005 0.000 1.130 354 I CB 1.198 39.195 38.000 -0.004 0.000 1.262 354 I HN 0.526 nan 8.210 nan 0.000 0.454 355 M N 5.919 125.510 119.600 -0.014 0.000 2.248 355 M HA 0.291 4.769 4.480 -0.002 0.000 0.337 355 M C 0.189 176.477 176.300 -0.020 0.000 1.121 355 M CA 0.564 55.852 55.300 -0.020 0.000 1.155 355 M CB 0.383 32.975 32.600 -0.014 0.000 1.514 355 M HN 0.330 nan 8.290 nan 0.000 0.452 356 L N 0.000 121.206 121.223 -0.028 0.000 2.949 356 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 356 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 356 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502